<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299220</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.36123"
                        y3="-0.52508"
                        z3="-0.8050"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.10959"
                        y3="0.84679"
                        z3="0.73994"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.28823"
                        y3="0.43388"
                        z3="-2.64764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.36255"
                        y3="-0.09904"
                        z3="-0.52151"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.04042"
                        y3="1.86273"
                        z3="1.43137"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.99607"
                        y3="-0.3694"
                        z3="0.60972"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.21923"
                        y3="-0.02602"
                        z3="1.50462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.33215"
                        y3="0.75645"
                        z3="0.75808"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.7785"
                        y3="1.49535"
                        z3="-0.4851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.28289"
                        y3="-1.63881"
                        z3="1.06056"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.14682"
                        y3="0.4887"
                        z3="-1.42941"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6499"
                        y3="-1.64898"
                        z3="2.32847"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.30717"
                        y3="-2.81556"
                        z3="0.27849"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.82814"
                        y3="0.85754"
                        z3="0.1228"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.15328"
                        y3="2.19627"
                        z3="0.38174"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.31517"
                        y3="2.0628"
                        z3="0.86374"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.27259"
                        y3="1.51011"
                        z3="-0.20827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.04151"
                        y3="-2.82837"
                        z3="2.80786"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.70147"
                        y3="-3.99554"
                        z3="0.76386"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.0683"
                        y3="-4.00782"
                        z3="2.02761"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.72428"
                        y3="1.45933"
                        z3="0.27139"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.77501"
                        y3="0.92482"
                        z3="-0.6635"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.46237"
                        y3="0.42436"
                        z3="-1.95665"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.12903"
                        y3="0.92365"
                        z3="-0.22941"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.48496"
                        y3="-0.06541"
                        z3="-2.79724"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.14908"
                        y3="0.43604"
                        z3="-1.06918"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.82916"
                        y3="-0.06007"
                        z3="-2.35679"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.83063"
                        y3="0.55641"
                        z3="2.35764"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.62449"
                        y3="-0.96812"
                        z3="1.90972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.8104"
                        y3="1.48055"
                        z3="1.44022"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.12087"
                        y3="0.05637"
                        z3="0.42645"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.56943"
                        y3="2.02738"
                        z3="-1.03759"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.0122"
                        y3="2.23061"
                        z3="-0.17769"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.61946"
                        y3="-0.73473"
                        z3="2.93329"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.77822"
                        y3="-2.79203"
                        z3="-0.70739"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.17741"
                        y3="2.7687"
                        z3="-0.56817"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.75152"
                        y3="2.7581"
                        z3="1.11817"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.66678"
                        y3="3.05976"
                        z3="1.1860"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.36251"
                        y3="1.4225"
                        z3="1.76381"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.22577"
                        y3="2.13503"
                        z3="-1.12522"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.94558"
                        y3="0.50039"
                        z3="-0.52239"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.5455"
                        y3="-2.82649"
                        z3="3.78475"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.7169"
                        y3="-4.90298"
                        z3="0.15012"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.59585"
                        y3="-4.92396"
                        z3="2.39905"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.42566"
                        y3="0.4080"
                        z3="-2.30836"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.34825"
                        y3="1.31102"
                        z3="0.77131"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.23612"
                        y3="-0.45233"
                        z3="-3.79139"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.18974"
                        y3="0.43959"
                        z3="-0.7268"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.62152"
                        y3="-0.44087"
                        z3="-3.01109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
               </bondArray>
               <formula concise="C22H22O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.23239999999976</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/C22H22O5/c23-19(17-9-3-1-4-10-17)13-7-14-20(24)26-22(16-8-15-21(25)27-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,20,25,26,18,19,16,8,23,24,12,13,17,15,9,7,22,10,21,14,11,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s7;s8;s6;s1s3s9;s10;s10;s2s4;s14;s15;s16;s12;s13;s18s19;s5s17;s21;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;/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-22297.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=000299220.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">000299220</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 12 12 12 12 12 12 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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="51">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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">6 11 6 14 11 14 21 7 10 8 28 29 9 30 31 11 32 33 12 13 18 34 19 35 15 16 36 37 17 38 39 21 40 41 20 42 20 43 44 22 23 24 25 45 26 46 27 47 27 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4694 1.4265 1.5106 1.4224 1.2276 1.2438 1.2682 1.554 1.5242 1.5518 1.1036 1.1027 1.5486 1.1038 1.1055 1.5179 1.1018 1.1056 1.4172 1.4131 1.411 1.0966 1.4124 1.0929 1.5214 1.5513 1.1093 1.1027 1.5399 1.1052 1.1056 1.5297 1.1106 1.1069 1.4144 1.0956 1.4135 1.0956 1.0957 1.5046 1.4214 1.4219 1.4114 1.0949 1.4084 1.0952 1.4145 1.0954 1.4165 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">6 6 1 1 1 2 2 7 6 6 6 8 8 28 7 7 7 9 9 30 8 8 8 11 11 32 6 6 12 1 1 3 10 10 18 10 10 19 2 2 4 14 14 14 16 16 36 15 15 15 17 17 38 16 16 16 21 21 40 12 12 20 13 13 20 18 18 19 5 5 17 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 14 2 7 10 7 10 10 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 12 13 13 3 9 9 18 34 34 19 35 35 4 15 15 16 36 37 36 37 37 17 38 39 38 39 39 21 40 41 40 41 41 20 42 42 20 43 43 19 44 44 17 22 22 23 24 24 25 45 45 26 46 46 27 47 47 27 48 48 26 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">118.8827 119.827 108.3092 112.4737 108.2295 103.5541 111.742 112.456 113.5076 106.534 108.1832 110.9943 110.1182 107.2386 111.74 110.1337 109.674 109.7558 108.4461 106.9592 109.3762 112.1065 109.9935 107.8799 109.0009 108.4132 118.6592 121.451 119.7908 117.7803 115.3526 126.7994 120.1695 119.9903 119.8342 119.8774 119.256 120.8531 123.7945 109.4165 126.789 113.3945 107.3773 108.7448 109.3328 110.481 107.2878 113.7731 108.309 110.0784 109.2054 109.4064 105.7492 112.5601 110.2792 109.9558 108.5152 109.82 105.4577 120.0929 119.7827 120.1241 120.4366 119.5659 119.9953 119.6317 120.1364 120.2311 120.8521 120.482 118.6655 122.4638 118.3994 119.1368 120.3072 120.3828 119.3085 120.5276 117.9858 121.4866 120.1141 119.8998 119.986 119.9806 120.0351 119.9843 119.9335 119.991 120.0754</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="131">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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">11 11 11 6 6 14 14 14 6 6 1 1 1 2 2 2 10 10 10 1 1 2 2 7 7 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 32 32 33 33 6 6 13 13 6 6 12 12 10 10 34 34 10 10 35 35 2 2 2 4 4 4 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 16 16 40 40 41 41 12 12 42 42 13 13 43 43 5 5 17 17 21 21 24 24 21 21 23 23 22 22 45 45 22 22 46 46 23 23 47 47 24 24 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">6 6 6 11 11 6 6 6 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">2 7 10 3 9 1 7 10 4 15 8 28 29 8 28 29 8 28 29 12 13 12 13 12 13 9 30 31 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 1 3 1 3 1 3 18 34 18 34 19 35 19 35 20 42 20 42 20 43 20 43 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 21 40 41 21 40 41 21 40 41 5 22 5 22 5 22 19 44 19 44 18 44 18 44 23 24 23 24 25 45 25 45 26 46 26 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-64.1079 49.7226 174.5745 170.3251 -12.4608 -64.9057 175.4938 54.2184 -1.0425 178.9881 -29.0922 -151.5498 93.4331 87.615 -34.8427 -149.8597 -151.5915 85.9508 -29.0662 170.3354 -13.2894 51.1642 -132.4606 -64.8022 111.573 -22.6608 -144.9213 97.6261 97.2945 -24.9659 -142.4185 -144.1101 93.6294 -23.8232 58.6074 178.2201 -61.0772 -178.9158 -59.3032 61.3996 -62.3956 57.2171 177.9198 -41.7829 135.1387 -163.9659 12.9557 78.5107 -104.5677 176.6478 -4.238 0.211 179.3251 -176.3095 5.0123 0.0254 -178.6529 -0.3834 179.4096 -179.4989 0.2941 -0.0898 -179.555 178.567 -0.8983 132.5523 -106.5607 9.2262 -47.4159 73.4711 -170.742 67.7101 -170.6634 -55.4907 -52.0679 69.5585 -175.2688 -169.9221 -48.2956 66.8771 176.9731 55.6342 -60.2436 55.8459 -65.493 178.6292 -59.4601 179.201 63.3232 -0.962 179.2641 121.3771 -58.3968 -123.8215 56.4046 0.3176 179.9823 -179.4747 0.19 -0.0813 -179.7456 179.3816 -0.2827 178.0476 -1.9432 -2.1776 177.8315 179.9417 -0.4981 -0.0675 179.4927 -179.8776 0.1535 0.1313 -179.8376 -0.0396 179.8166 -179.6045 0.2517 -0.0875 179.9557 179.8803 -0.0765 0.0845 179.9972 -179.7716 0.1411 -0.0211 -179.9337 179.9358 0.0231</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">281</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 21321 NPrTT= 109444 LenC2= 17005 LenP2D= 51488.</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= 314 RedAO= T EigKep= 9.59D-04 NBF= 314</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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 28 out of a maximum of 281</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="141">0.00020 0.00064 0.00240 0.00345 0.00358 0.00389 0.00434 0.00710 0.00941 0.01121 0.01377 0.01475 0.01806 0.01861 0.01866 0.01882 0.01884 0.01904 0.01909 0.01911 0.01916 0.01918 0.01920 0.01922 0.01927 0.01936 0.01942 0.01970 0.02243 0.02577 0.02838 0.03142 0.03465 0.03525 0.03814 0.04162 0.04546 0.04758 0.04781 0.04948 0.05053 0.05197 0.05336 0.05473 0.05725 0.07297 0.08182 0.08353 0.08474 0.08739 0.09378 0.09452 0.09706 0.10839 0.11668 0.12339 0.12511 0.12976 0.13375 0.15577 0.15989 0.15994 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16008 0.16042 0.19064 0.20292 0.21593 0.21887 0.21941 0.22002 0.22003 0.22013 0.22055 0.23312 0.23474 0.23636 0.24074 0.24857 0.24993 0.25047 0.25292 0.25615 0.26088 0.26545 0.26709 0.27725 0.28198 0.28827 0.29194 0.29470 0.29864 0.30342 0.31514 0.31996 0.32220 0.32563 0.32670 0.33066 0.33100 0.33112 0.33217 0.33320 0.33356 0.33442 0.33468 0.33536 0.34024 0.34068 0.34143 0.34169 0.34174 0.34174 0.34180 0.34195 0.34215 0.34283 0.34649 0.35300 0.37865 0.39293 0.39754 0.39757 0.40107 0.42344 0.42620 0.42794 0.43117 0.43378 0.43440 0.43679 0.43870 0.44073 0.76878 0.77526 0.84944</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.04033415D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00041728 0.00000009</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
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                     </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">0.000034 0.000004 0.002903 0.000417</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">-1.276500e-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="51">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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">6 11 6 14 11 14 21 7 10 8 28 29 9 30 31 11 32 33 12 13 18 34 19 35 15 16 36 37 17 38 39 21 40 41 20 42 20 43 44 22 23 24 25 45 26 46 27 47 27 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4746 1.4236 1.5006 1.4226 1.2421 1.2429 1.2674 1.5391 1.5243 1.5506 1.1026 1.1053 1.5582 1.1026 1.1042 1.5215 1.1014 1.1062 1.4172 1.4134 1.4109 1.0968 1.4124 1.0928 1.5224 1.5414 1.108 1.1079 1.5402 1.1046 1.1049 1.5317 1.1114 1.1065 1.4144 1.0956 1.4134 1.0955 1.0957 1.5046 1.4214 1.422 1.4114 1.0948 1.4083 1.0952 1.4145 1.0954 1.4165 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">6 6 1 1 1 2 2 7 6 6 6 8 8 28 7 7 7 9 9 30 8 8 8 11 11 32 6 6 12 1 1 3 10 10 18 10 10 19 2 2 4 14 14 14 16 16 36 15 15 15 17 17 38 16 16 16 21 21 40 12 12 20 13 13 20 18 18 19 5 5 17 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 14 2 7 10 7 10 10 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 12 13 13 3 9 9 18 34 34 19 35 35 4 15 15 16 36 37 36 37 37 17 38 39 38 39 39 21 40 41 40 41 41 20 42 42 20 43 43 19 44 44 17 22 22 23 24 24 25 45 45 26 46 46 27 47 47 27 48 48 26 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">119.2091 119.6782 109.7369 109.0425 108.1872 104.5876 111.987 113.226 112.6958 109.1255 105.9433 110.8989 110.8444 107.0645 112.7543 109.8859 108.7012 108.4733 109.6475 107.2305 114.538 112.054 108.8468 107.3924 106.0839 107.5505 118.6206 121.5503 119.7536 117.7616 116.2193 125.9511 120.2106 119.9966 119.7849 119.8854 119.2052 120.897 123.8937 108.9574 127.1489 113.7695 108.1484 107.2637 111.3181 110.4184 105.5096 113.2367 109.0479 109.7807 109.3546 108.9561 106.2249 112.8069 110.5735 109.6397 107.917 109.5263 106.1475 120.0665 119.8332 120.1002 120.4356 119.5693 119.9933 119.6472 120.1368 120.2154 120.8265 120.4775 118.6934 122.5533 118.3418 119.1049 120.3363 120.4393 119.2231 120.5393 117.9638 121.4969 120.1053 119.892 120.0024 119.9862 120.028 119.9858 119.928 119.9907 120.0812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">11 11 11 6 6 14 14 14 6 6 1 1 1 2 2 2 10 10 10 1 1 2 2 7 7 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 32 32 33 33 6 6 13 13 6 6 12 12 10 10 34 34 10 10 35 35 2 2 2 4 4 4 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 16 16 40 40 41 41 12 12 42 42 13 13 43 43 5 5 17 17 21 21 24 24 21 21 23 23 22 22 45 45 22 22 46 46 23 23 47 47 24 24 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">6 6 6 11 11 6 6 6 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">2 7 10 3 9 1 7 10 4 15 8 28 29 8 28 29 8 28 29 12 13 12 13 12 13 9 30 31 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 1 3 1 3 1 3 18 34 18 34 19 35 19 35 20 42 20 42 20 43 20 43 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 21 40 41 21 40 41 21 40 41 5 22 5 22 5 22 19 44 19 44 18 44 18 44 23 24 23 24 25 45 25 45 26 46 26 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-71.9878 42.0228 165.5631 -173.9659 8.8535 -65.0604 178.0963 55.1034 1.0872 -178.8693 -59.7118 176.627 61.6609 57.6094 -66.0518 178.9821 179.7953 56.1341 -58.8321 171.9311 -11.2375 50.8675 -132.3011 -67.0914 109.74 26.4523 -94.6859 148.2492 149.1251 27.9869 -89.078 -92.0916 146.7702 29.7053 23.436 146.0843 -95.0951 145.3749 -91.9768 26.8438 -97.8245 24.8239 143.6445 -43.3771 139.705 -168.5142 14.568 76.7028 -100.215 177.1818 -3.8418 0.292 179.2684 -176.888 4.3799 -0.0918 -178.8239 -0.394 179.4961 -179.3725 0.5175 -0.006 -179.5331 178.7042 -0.8228 -176.3185 -52.0966 61.2655 3.7268 127.9487 -118.6892 63.8092 -174.1986 -58.2031 -58.6853 63.3068 179.3023 -175.529 -53.5369 62.4586 171.1613 50.2106 -66.4917 49.3406 -71.6101 171.6877 -66.3668 172.6826 55.9803 -4.5162 176.058 117.9362 -61.4896 -126.9269 53.6473 0.2941 -179.9883 -179.5956 0.1219 -0.0946 -179.8119 179.4305 -0.2868 179.1897 -0.8515 -1.3824 178.5763 179.8931 -0.5172 -0.0653 179.5243 -179.9071 0.1958 0.0531 -179.844 0.0266 179.8176 -179.5679 0.223 -0.002 -179.9286 179.8913 -0.0353 0.0251 179.8979 -179.7656 0.1072 -0.0374 -179.9101 179.8892</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.361233"
                                 y3="-0.525083"
                                 z3="-0.805002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.10959"
                                 y3="0.846792"
                                 z3="0.739938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.288226"
                                 y3="0.433884"
                                 z3="-2.647636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.362546"
                                 y3="-0.099044"
                                 z3="-0.521508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.040424"
                                 y3="1.862725"
                                 z3="1.431368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.99607"
                                 y3="-0.369396"
                                 z3="0.609718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.219232"
                                 y3="-0.026015"
                                 z3="1.504618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.332145"
                                 y3="0.756445"
                                 z3="0.758081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.778497"
                                 y3="1.495352"
                                 z3="-0.4851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.282891"
                                 y3="-1.638809"
                                 z3="1.060565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.146816"
                                 y3="0.488699"
                                 z3="-1.429408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.649901"
                                 y3="-1.648983"
                                 z3="2.328469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.307169"
                                 y3="-2.81556"
                                 z3="0.278491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.828142"
                                 y3="0.857535"
                                 z3="0.122799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.153279"
                                 y3="2.196273"
                                 z3="0.381742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.315174"
                                 y3="2.062796"
                                 z3="0.863742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.272586"
                                 y3="1.510109"
                                 z3="-0.208268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.041514"
                                 y3="-2.828372"
                                 z3="2.807864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.701466"
                                 y3="-3.995539"
                                 z3="0.763856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.068303"
                                 y3="-4.007817"
                                 z3="2.02761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.72428"
                                 y3="1.459325"
                                 z3="0.271386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.775013"
                                 y3="0.924819"
                                 z3="-0.663504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.462375"
                                 y3="0.424361"
                                 z3="-1.956651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.12903"
                                 y3="0.923645"
                                 z3="-0.229414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.484955"
                                 y3="-0.065405"
                                 z3="-2.797243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.149076"
                                 y3="0.436037"
                                 z3="-1.069181">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.829159"
                                 y3="-0.06007"
                                 z3="-2.356788">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.830633"
                                 y3="0.556414"
                                 z3="2.357641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.62449"
                                 y3="-0.968119"
                                 z3="1.909723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.810397"
                                 y3="1.480546"
                                 z3="1.440216">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.120865"
                                 y3="0.05637"
                                 z3="0.426447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.56943"
                                 y3="2.027378"
                                 z3="-1.037591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.012204"
                                 y3="2.23061"
                                 z3="-0.177686">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.619462"
                                 y3="-0.734732"
                                 z3="2.933293">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.778223"
                                 y3="-2.792025"
                                 z3="-0.707387">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.177413"
                                 y3="2.768696"
                                 z3="-0.568172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.751515"
                                 y3="2.758101"
                                 z3="1.11817">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.666782"
                                 y3="3.059758"
                                 z3="1.186001">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.362505"
                                 y3="1.422502"
                                 z3="1.763812">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.225769"
                                 y3="2.135026"
                                 z3="-1.125216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.945579"
                                 y3="0.500386"
                                 z3="-0.522394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.545498"
                                 y3="-2.826489"
                                 z3="3.784754">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.716897"
                                 y3="-4.902977"
                                 z3="0.150124">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.59585"
                                 y3="-4.92396"
                                 z3="2.39905">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.425664"
                                 y3="0.407998"
                                 z3="-2.308364">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.348253"
                                 y3="1.311016"
                                 z3="0.771314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.236117"
                                 y3="-0.452328"
                                 z3="-3.791385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.189737"
                                 y3="0.439585"
                                 z3="-0.726802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.621519"
                                 y3="-0.440866"
                                 z3="-3.011091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H22O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.23239999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22O5/c23-19(17-9-3-1-4-10-17)13-7-14-20(24)26-22(16-8-15-21(25)27-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,20,25,26,18,19,16,8,23,24,12,13,17,15,9,7,22,10,21,14,11,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s7;s8;s6;s1s3s9;s10;s10;s2s4;s14;s15;s16;s12;s13;s18s19;s5s17;s21;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3009842 0.0831586 0.0769920</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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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1772 0.6989 2.1223</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5256</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.3825 -148.6343 -160.9846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.2967 -28.4475 -2.9468</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2846 1.0328 -11.3175 -12.2967 -28.4475 -2.9468</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.4851 -21.2573 2.8861 -56.3664 -0.9729 -14.5427 38.6360 -18.7066 -8.4915 -13.1913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12149.1717 -2743.8314 -2172.3076 -1071.8106 258.2204 -796.6354 352.1443 641.8774 397.0527 -2990.0277 -2798.3306 -866.2156 222.5402 352.0973 -348.7824</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.502777"
                                 y3="-0.90089"
                                 z3="-0.847537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.890242"
                                 y3="0.519955"
                                 z3="1.030497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.761993"
                                 y3="-0.318972"
                                 z3="-3.040892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.075193"
                                 y3="-0.747639"
                                 z3="0.764387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.484375"
                                 y3="1.807522"
                                 z3="1.331901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.78539"
                                 y3="-0.591391"
                                 z3="0.566287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.208364"
                                 y3="-0.015999"
                                 z3="0.679643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.397282"
                                 y3="1.280526"
                                 z3="-0.149698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.428453"
                                 y3="1.363675"
                                 z3="-1.367238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.584855"
                                 y3="-1.863856"
                                 z3="1.381149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.909613"
                                 y3="0.019107"
                                 z3="-1.854843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.629522"
                                 y3="-1.778625"
                                 z3="2.795073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.42365"
                                 y3="-3.122684"
                                 z3="0.75909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.484312"
                                 y3="0.312313"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 y3="0.774241"
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                                 id="a26"
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                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H22O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.23239999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22O5/c23-19(17-9-3-1-4-10-17)13-7-14-20(24)26-22(16-8-15-21(25)27-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,20,25,26,18,19,16,8,23,24,12,13,17,15,9,7,22,10,21,14,11,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s7;s8;s6;s1s3s9;s10;s10;s2s4;s14;s15;s16;s12;s13;s18s19;s5s17;s21;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.411426 2.826090 0.000000 9.647705 9.293554 9.732691 7.616586 4.235194 10.144681 11.445932 11.377064 10.258265 10.519650 9.795632 11.092213 10.637434 8.043024 7.634986 6.361539 5.069454 11.734668 11.309700 11.843048 3.817145 2.457775 2.829170 1.408285 2.450841 0.000000 9.206064 9.185678 9.008731 7.551840 5.080803 9.892584 11.171151 11.039711 9.799553 10.341957 9.236040 11.079566 10.357153 8.032558 7.819099 6.732292 5.279876 11.775776 11.102950 11.791679 4.342737 2.838838 2.448604 2.446199 1.414480 1.416535 0.000000 3.405735 2.675201 5.092900 4.711528 9.088126 2.167158 1.102622 2.200016 3.485966 2.770967 3.913293 2.855493 3.977199 4.015048 4.837466 6.308676 7.056501 4.093678 4.937943 4.991127 8.552768 9.553540 9.359447 10.918308 10.557474 11.959077 11.798201 0.000000 2.658237 3.354996 4.010529 4.982258 9.782949 2.127193 1.105275 2.201321 3.118529 2.742762 3.057938 3.483533 3.405062 4.608920 5.749799 7.124979 7.554600 4.561899 4.498738 4.989171 9.061335 9.841894 9.406491 11.243954 10.456000 12.133697 11.777824 1.775573 0.000000 3.763163 2.909970 4.559111 5.204373 8.762709 3.111255 2.187115 1.102644 2.175452 4.440260 3.440964 4.838391 5.592276 4.221684 4.589529 6.096419 6.630089 6.212933 6.814321 7.083701 8.131433 9.029147 8.745415 10.403582 9.888782 11.379636 11.149695 2.372288 3.051499 0.000000 3.703700 3.952096 4.040989 6.029013 10.106480 3.446493 2.172953 1.104204 2.191855 4.678547 3.154235 5.331672 5.522083 5.306472 6.014207 7.479340 7.825329 6.597159 6.749628 7.220859 9.347095 10.085590 9.597525 11.496224 10.612045 12.354027 11.953399 2.720507 2.358982 1.776627 0.000000 3.393386 4.055769 2.593441 5.616074 9.100359 3.885451 3.481687 2.220321 1.101402 5.355819 2.128310 6.336366 6.001148 5.006741 5.608118 6.827768 6.729694 7.671335 7.396511 8.136378 8.159847 8.623980 7.932770 10.015360 8.786929 10.703236 10.150269 4.360061 3.835926 2.756284 2.384584 0.000000 2.858784 2.624957 3.009818 4.179953 7.423015 3.034261 3.119852 2.182975 1.106240 4.535284 2.114514 5.373683 5.393883 3.404260 3.842614 5.070532 5.092549 6.753785 6.769712 7.359771 6.560581 7.195281 6.703143 8.591806 7.740084 9.421591 9.046339 3.844061 3.886946 2.316440 3.026652 1.780918 0.000000 4.137950 2.746921 6.341673 3.779140 7.927344 2.724535 3.088890 4.342335 5.175023 2.183065 5.205102 1.096839 3.442627 3.336602 4.119739 5.282667 6.308861 2.175114 3.917204 3.440003 7.628997 8.791941 8.881734 10.035145 10.171089 11.190113 11.254069 2.487876 3.653746 4.336163 5.113503 6.232099 5.156983 0.000000 2.336574 3.967896 3.956967 3.616634 8.636856 2.767063 3.792431 4.898816 4.774860 2.167723 3.580465 3.433989 1.092787 4.213809 5.736120 6.523678 6.572724 3.921125 2.184964 3.447156 7.827674 8.340225 7.819338 9.634754 8.705608 10.365425 9.947259 4.440568 3.513676 5.712651 5.452224 5.601598 5.180828 4.339119 0.000000 4.468996 2.570146 5.536223 3.198037 4.709790 4.019852 4.731340 4.528769 4.168296 4.940759 4.636514 5.192615 5.998242 2.143891 1.108003 2.201191 2.839341 6.401528 7.070916 7.251543 4.213676 5.332729 5.480852 6.601477 6.819679 7.747116 7.843554 4.893691 5.763497 4.099561 5.592251 4.960075 3.186003 4.716408 6.169709 0.000000 4.943359 2.629154 6.559339 3.142676 4.880091 4.050254 4.785981 5.045743 5.147236 4.506365 5.517812 4.284830 5.676792 2.132209 1.107898 2.189700 3.527058 5.315892 6.489623 6.341292 4.734566 6.089009 6.490210 7.246845 7.890419 8.521422 8.805622 4.606165 5.810706 4.568405 6.110742 6.096864 4.379883 3.654351 6.148204 1.763974 0.000000 6.418570 4.565055 7.617762 4.004347 2.575872 5.957914 6.927608 6.992431 6.639304 6.399283 6.847412 6.365448 7.289997 3.500552 2.169645 1.104626 2.172608 7.222589 8.050166 8.025283 2.722561 4.185282 4.978614 5.115738 6.359487 6.465385 6.998712 6.945265 7.918532 6.558450 8.076812 7.441802 5.668906 5.937084 7.579462 2.549300 2.473137 0.000000 5.728308 4.126058 7.229481 2.848062 2.860129 5.269679 6.485015 6.908340 6.609095 5.342900 6.477847 5.293054 6.041811 2.809089 2.179265 1.104861 2.167631 5.946398 6.622719 6.584610 2.849010 4.238323 4.923657 5.234828 6.301138 6.545111 7.002375 6.526020 7.346006 6.693044 8.010819 7.545732 5.817404 5.102153 6.397670 3.109013 2.541443 1.767181 0.000000 5.391694 4.406712 5.901723 3.635339 3.122024 5.544009 6.606083 6.398029 5.498275 6.304054 5.472042 6.828863 6.933183 3.396432 2.765565 2.193278 1.111358 7.855810 7.948702 8.371818 2.151396 2.875214 2.970478 4.195065 4.309753 5.228250 5.276722 7.027309 7.471801 6.238102 7.423613 6.100076 4.521311 6.662584 6.836623 2.577413 3.777643 2.600023 3.094169 0.000000 4.798727 4.147981 5.659489 2.484252 3.184882 5.012027 6.353427 6.532680 5.712243 5.403566 5.267908 5.972313 5.779475 2.860157 2.875085 2.177657 1.106475 6.799448 6.633182 7.104730 2.168695 2.842991 2.866433 4.195913 4.212505 5.207658 5.216445 6.799629 7.080723 6.585102 7.581337 6.477272 4.948951 6.051238 5.695364 3.264938 3.886472 3.084111 2.473252 1.772959 0.000000 5.861844 5.017926 8.128505 5.157270 9.072643 4.703729 5.186399 6.630317 7.430682 3.443104 7.148994 2.174632 3.924165 5.210441 6.040266 6.811904 7.832166 1.095626 3.439151 2.180633 8.925650 10.058379 10.245164 11.164028 11.478305 12.303110 12.449762 4.627291 5.355756 6.760610 7.270308 8.482930 7.500860 2.500805 5.016676 6.865679 5.563327 7.482229 6.255512 8.437986 7.444359 0.000000 4.770107 5.787034 6.448842 5.050441 9.713509 4.734521 5.637916 7.013583 7.165597 3.435945 6.075733 3.915948 2.173054 5.822882 7.252878 7.827657 8.060496 3.438498 1.095547 2.178577 9.110686 9.680414 9.352864 10.820038 10.215494 11.572193 11.295736 5.914865 5.261794 7.723725 7.516867 8.038666 7.527224 5.012708 2.514225 7.947898 7.455259 8.856562 7.363786 8.590521 7.171522 4.346418 0.000000 6.105584 6.186363 8.178785 5.684777 9.912506 5.451032 6.173791 7.698015 8.224919 3.928300 7.493219 3.440790 3.445202 6.217639 7.379225 7.952722 8.608350 2.181075 2.181073 1.095685 9.605126 10.468051 10.462382 11.534147 11.507371 12.487767 12.477788 5.991346 5.993959 8.141174 8.256115 9.220595 8.453619 4.344947 4.354170 8.232566 7.225467 8.818063 7.305178 9.279042 7.936056 2.513951 2.512510 0.000000 5.848592 5.830867 5.828551 4.435250 4.061773 6.512539 7.746284 7.619147 6.421388 7.117177 5.882735 7.939506 7.284793 4.803942 4.813542 4.155549 2.641894 8.813604 8.232119 8.952093 2.804519 2.189972 1.094849 3.449269 2.167876 3.923934 3.435123 8.399864 8.372617 7.770558 8.548298 6.876734 5.686421 8.085343 6.892300 4.781061 5.896550 4.758368 4.631783 2.455912 2.289635 9.561127 8.589220 9.788171 0.000000 9.431274 8.563502 9.962516 6.953051 2.460157 9.609424 10.892184 10.923706 10.038259 9.893260 9.749615 10.204918 10.209223 7.236175 6.555612 5.095163 4.197346 10.797080 10.804396 11.090142 2.673799 2.163846 3.432471 1.095196 3.920964 2.189595 3.449150 11.218008 11.691778 10.768975 11.974385 10.632235 9.112433 10.164399 10.160010 6.807465 7.251552 4.962769 5.158555 4.612523 4.647507 11.203362 11.214109 11.702668 4.340948 0.000000 7.732457 8.162275 7.176671 6.717719 5.836617 8.649895 9.851881 9.642313 8.279610 9.225900 7.594164 10.175655 9.150568 7.215325 7.303298 6.586285 5.050308 10.972662 10.033533 10.911767 4.738711 3.448754 2.175547 3.921473 1.095387 3.443733 2.179482 10.619177 10.344378 9.902697 10.457590 8.519457 7.670543 10.431398 8.571236 7.208267 8.387192 7.091154 6.983517 4.823047 4.700681 11.781006 10.183067 11.681075 2.491859 5.016323 0.000000 10.724615 10.321038 10.824775 8.615792 4.886420 11.194847 12.504405 12.445886 11.341087 11.529549 10.889673 12.054717 11.637288 9.046373 8.581590 7.244914 6.037646 12.648448 12.255281 12.749404 4.687168 3.449717 3.924688 2.174290 3.443419 1.095519 2.181263 12.991873 13.201386 12.423297 13.429892 11.783834 10.490427 12.143641 11.386906 8.714363 9.420022 7.259818 7.372130 6.229870 6.224323 13.177175 12.497371 13.350493 5.019438 2.528738 4.348792 0.000000 10.011746 10.147825 9.648588 8.513660 6.152473 10.786677 12.054978 11.894219 10.596582 11.240221 9.984042 12.033574 11.179228 9.029459 8.870502 7.816488 6.349328 12.715550 11.914630 12.664135 5.438525 3.934690 3.440872 3.439106 2.179741 2.182565 1.095853 12.727750 12.616124 12.047285 12.770001 10.880780 9.886664 12.247579 10.704240 8.865782 9.872525 8.089594 8.082966 6.301753 6.237076 13.418834 12.039743 13.333416 4.337200 4.358629 2.509985 2.513331 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2830275 0.0850068 0.0781922</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= 295 295 295 295 295 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 21321 NPrTT= 109444 LenC2= 17017 LenP2D= 51464.</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= 314 RedAO= T EigKep= 9.47D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 295 295 295 295 295 MxSgAt= 49 MxSgA2= 49.</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">-1225.55234446016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1225.70482017950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152475719343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1225.78884206134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084021881841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1225.15761667534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.631225386003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.06501918641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.907402511070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.09819109023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033171903816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10609228853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007901198303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10740680958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001314521051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10744102515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034215569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10745713886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016113713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770154346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244404595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770757964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006036184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770302384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004555804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770869081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005666970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770889768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770890018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770890031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770890034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10770890038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1226.10770890</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.220156626939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.529813091960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.748905768600e+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">IVT=      318204 IEndB=      318204 NGot=   402653184 MDV=   402450531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450531 LenY=   402351494</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">Fock matrices will be formed incrementally for  20 cycles.</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">-4.63143477e-01 2.74978836e-01 8.34978236e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001332949 -0.001289722 0.002472097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027600 0.000129771 0.000001704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002362536 -0.000527743 -0.018672296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000536787 -0.000943161 -0.000581003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000736 -0.000024505 -0.000027644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017767 -0.000258210 -0.000334308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074036 -0.000000926 -0.000015519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046762 0.000228692 0.000034541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017391 0.000272078 0.001030539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032784 0.000064562 0.000078597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001136058 0.001661239 0.015247185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016547 -0.000039698 -0.000010273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009119 0.000022975 0.000015218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000458334 0.000789649 0.000538608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018005 0.000041137 0.000043914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007391 0.000004398 -0.000037128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002142 0.000001808 0.000002643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017124 -0.000028965 0.000008342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004968 -0.000007923 0.000002850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008014 0.000000471 0.000011525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004724 -0.000001266 0.000027801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005861 0.000005817 -0.000001872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001277 -0.000001617 0.000001191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001946 0.000003843 -0.000006966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000433 0.000003631 -0.000003022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000444 -0.000000756 -0.000007738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000709 0.000002313 -0.000004428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048816 -0.000076684 0.000081923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009692 -0.000055393 -0.000106426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052331 0.000023242 0.000069102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092149 0.000016679 0.000065748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016153 -0.000056177 -0.000030157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118590 0.000002060 0.000068684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001791 -0.000000543 -0.000005307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002465 0.000022049 0.000011958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043960 0.000034038 0.000018633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033215 -0.000017017 0.000035328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003338 0.000003888 -0.000007934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013107 0.000005363 0.000006460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013360 0.000011049 0.000003819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010112 0.000004019 -0.000003660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007003 -0.000012676 0.000003928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001410 -0.000010134 -0.000006993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003658 -0.000007673 -0.000002513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001646 0.000003009 0.000000430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000497 -0.000002397 -0.000001723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002453 0.000003015 -0.000004877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000447 -0.000000335 -0.000005202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001839 0.000002727 -0.000005780</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018672296</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002028255</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">-1226.10943091388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945090182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019987943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945079968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945095759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945098781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945099129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945099175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945099178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945099181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1226.10945099</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">1.220100362322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.530619486333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.749266207451e+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">IVT=      318204 IEndB=      318204 NGot=   402653184 MDV=   402450531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450531 LenY=   402351494</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">Fock matrices will be formed incrementally for  20 cycles.</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="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string" dictRef="x:label" size="314">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="314">-18.816533 -18.812398 -18.774126 -18.766976 -18.751299 -10.041796 -10.040461 -10.038956 -9.987059 -9.928894 -9.927039 -9.925161 -9.925004 -9.924768 -9.921424 -9.919463 -9.919032 -9.916327 -9.915265 -9.915122 -9.913401 -9.912535 -9.912148 -9.910355 -9.908046 -9.904685 -9.902637 -1.029129 -1.003649 -0.957095 -0.945972 -0.931536 -0.788102 -0.785758 -0.756242 -0.740350 -0.724202 -0.700750 -0.684251 -0.680968 -0.675253 -0.667736 -0.624113 -0.594419 -0.587739 -0.565977 -0.553249 -0.551567 -0.541454 -0.529421 -0.494559 -0.485795 -0.465963 -0.464959 -0.461980 -0.444205 -0.441836 -0.436599 -0.431719 -0.418055 -0.413956 -0.409554 -0.406989 -0.403702 -0.397496 -0.394686 -0.386900 -0.381977 -0.381054 -0.379365 -0.369718 -0.363760 -0.358756 -0.357212 -0.347240 -0.341054 -0.333774 -0.331609 -0.323955 -0.319204 -0.317742 -0.315508 -0.311768 -0.308411 -0.306932 -0.301893 -0.300253 -0.289410 -0.279869 -0.267828 -0.242812 -0.237037 -0.233776 -0.231717 -0.230934 -0.222803 -0.201153 -0.093555 -0.061228 -0.060422 -0.048265 -0.046017 -0.042336 -0.006492 0.047071 0.050542 0.064113 0.078535 0.083185 0.084311 0.088628 0.092467 0.101980 0.105878 0.106965 0.112618 0.120709 0.124807 0.125469 0.129173 0.134052 0.134954 0.139260 0.143431 0.148035 0.148831 0.154680 0.158724 0.163228 0.164039 0.167261 0.169936 0.179508 0.181993 0.192402 0.194117 0.198292 0.199569 0.207465 0.213788 0.216511 0.222056 0.224735 0.230755 0.234383 0.245166 0.250642 0.255782 0.257639 0.262944 0.263730 0.267063 0.271277 0.278940 0.280637 0.284774 0.289456 0.298856 0.299563 0.305148 0.314061 0.319540 0.322477 0.326501 0.334272 0.338875 0.341016 0.343999 0.347135 0.351776 0.356124 0.358676 0.363141 0.365417 0.367775 0.373159 0.374075 0.380563 0.386654 0.387420 0.394738 0.399920 0.402067 0.407830 0.410923 0.412778 0.419463 0.422276 0.426110 0.428902 0.440318 0.444406 0.455465 0.469053 0.472462 0.475414 0.478790 0.481596 0.486171 0.493905 0.497626 0.499815 0.516159 0.522406 0.538532 0.543388 0.546182 0.562642 0.574705 0.585942 0.597909 0.599205 0.609078 0.613693 0.624660 0.632482 0.635783 0.657635 0.661869 0.667649 0.683136 0.703844 0.719559 0.723568 0.742286 0.747865 0.772836 0.781479 0.801212 0.807966 0.810893 0.818776 0.834569 0.860074 0.864195 0.879313 0.884719 0.892299 0.893984 0.907694 0.914296 0.924107 0.934972 0.941945 0.951543 0.959575 0.961304 0.966974 0.977316 0.994759 0.995170 1.019322 1.042952 1.047390 1.053417 1.065266 1.076593 1.092620 1.100774 1.111345 1.124818 1.134276 1.146114 1.157622 1.164561 1.172744 1.185968 1.195483 1.209484 1.229084 1.244701 1.251703 1.292796 1.301812 1.312008 1.318339 1.379246 1.398755 1.449830 1.462543 1.489670 1.508682 1.653085 1.666213 1.726084 1.748257 1.880097 22.298576 22.315497 22.404374 22.423632 22.497801 22.509840 22.545800 22.552793 22.561268 22.564197 22.594986 22.602930 22.611119 22.639772 22.660215 22.664775 22.671242 22.683001 22.683810 22.688002 22.769507 22.775004 41.518693 41.540661 41.545288 41.553456 41.580117</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="314">29.114604 29.114361 29.116058 29.116772 29.117134 15.960731 15.957009 15.957298 15.955871 15.955785 15.953416 15.955715 15.955841 15.957965 15.953510 15.956072 15.954478 15.955527 15.954296 15.955693 15.955723 15.954504 15.956103 15.955712 15.954328 15.955230 15.957725 2.394536 2.569718 2.714836 2.615504 2.868359 1.538893 1.510652 1.505884 1.443981 1.604969 1.617449 1.615175 1.611054 1.632095 1.557825 1.645937 1.682717 1.588928 1.578863 1.478878 1.528973 1.590077 1.624986 1.322567 1.184354 1.419134 1.257510 1.274359 1.341447 1.328604 1.536747 1.270265 1.643165 1.411059 1.467351 1.464473 1.462154 1.413481 1.362167 1.396107 1.316794 1.458293 1.452862 1.738485 1.656809 1.609889 1.721726 1.708054 1.261618 1.383569 1.538803 1.237907 1.521861 1.503329 1.363605 1.302370 1.408756 1.435693 1.470082 1.385999 2.008560 2.343717 2.477683 1.969640 1.187712 1.292125 1.340058 2.190987 1.745717 2.334787 1.737396 2.146303 2.134963 1.702759 1.385019 1.407218 1.707099 2.040490 2.446359 1.518739 1.435536 1.269812 1.271599 1.314927 1.505320 1.716044 1.467981 1.321738 1.414057 1.423328 1.216749 1.311746 1.266747 1.279390 1.580566 1.236405 1.563026 1.490647 1.377248 1.243432 1.555330 1.457991 1.617165 1.376765 1.643579 1.553960 1.493967 1.405859 1.372801 1.400894 1.168231 1.370439 1.545995 1.385345 1.315052 1.244159 1.509221 1.472830 1.665231 1.270174 1.378279 1.611473 1.329340 1.499908 1.313356 1.381941 1.554867 1.633977 1.503842 1.669386 1.480085 1.501359 1.592529 1.471617 1.574154 1.368941 1.572994 1.553176 1.876587 1.690883 1.930219 1.727778 1.744542 1.893221 1.632483 1.769911 1.648542 2.136934 2.167612 1.702368 1.967978 1.732228 1.689199 1.990159 1.967941 1.883411 1.878554 1.896351 2.090211 1.935229 1.857516 2.024973 1.814429 2.037125 2.005422 2.164212 2.202181 2.076183 2.271015 1.966431 1.790414 2.032887 2.542685 1.783144 1.866652 2.938722 2.634199 2.322325 1.909554 2.155932 2.264789 2.195262 1.983899 2.168072 2.170178 2.399070 3.262620 2.930074 2.193330 2.070968 2.096094 1.957113 2.340181 2.388928 2.413747 2.598738 2.674709 2.496746 2.351715 2.636658 2.430251 2.416109 2.415539 2.616737 2.566029 2.603896 2.686734 2.816744 2.795340 2.868331 2.834536 2.933651 2.838745 2.961125 2.933612 2.887476 2.887509 2.984471 2.960756 2.953867 2.926236 2.971355 2.952045 2.918416 2.978807 3.095372 3.070485 3.029168 2.931502 2.652175 2.667429 2.582881 2.765932 2.679863 2.787487 2.725817 2.969543 2.711149 2.625666 2.696326 2.868932 2.779137 2.984014 2.927396 2.897124 2.921730 2.719155 2.828651 2.925655 2.823732 3.239431 2.860813 2.917163 2.897844 3.002766 5.101126 5.154874 5.267286 5.406090 5.430738 57.410176 57.408622 57.403972 57.405043 57.412990 57.411516 57.406038 57.406187 57.411030 57.410663 57.401429 57.391553 57.406445 57.396456 57.372861 57.395332 57.389446 57.392949 57.387690 57.389373 57.380111 57.382648 105.846557 105.844802 105.844346 105.838535 105.843838</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.220100362322D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20213S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-27T12:06:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O C C C C C C 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.252154 -0.309138 -0.172593 -0.192847 -0.228970 0.209149 -0.467819 -0.441351 -0.496476 0.378847 0.183988 -0.345672 -0.380956 0.305740 -0.538629 -0.391495 -0.528262 -0.243654 -0.215958 -0.237138 0.125988 0.279886 -0.340168 -0.347341 -0.246813 -0.229850 -0.224052 0.236839 0.249860 0.234122 0.230224 0.255586 0.249988 0.240041 0.280241 0.227380 0.248682 0.238242 0.227146 0.224644 0.291774 0.227817 0.228911 0.230066 0.253037 0.276405 0.231763 0.232253 0.232716</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="92">-10.04180 -10.04046 -10.03896 -9.98706 -9.92889 -9.92704 -9.92516 -9.92500 -9.92477 -9.92142 -9.91946 -9.91903 -9.91633 -9.91527 -9.91512 -9.91340 -9.91254 -9.91215 -9.91036 -9.90805 -9.90469 -9.90264 -1.02913 -1.00365 -0.95710 -0.94597 -0.93154 -0.78810 -0.78576 -0.75624 -0.74035 -0.72420 -0.70075 -0.68425 -0.68097 -0.67525 -0.66774 -0.62411 -0.59442 -0.58774 -0.56598 -0.55325 -0.55157 -0.54145 -0.52942 -0.49456 -0.48580 -0.46596 -0.46496 -0.46198 -0.44421 -0.44184 -0.43660 -0.43172 -0.41806 -0.41396 -0.40955 -0.40699 -0.40370 -0.39750 -0.39469 -0.38690 -0.38198 -0.38105 -0.37937 -0.36972 -0.36376 -0.35876 -0.35721 -0.34724 -0.34105 -0.33377 -0.33161 -0.32395 -0.31920 -0.31774 -0.31551 -0.31177 -0.30841 -0.30693 -0.30189 -0.30025 -0.28941 -0.27987 -0.26783 -0.24281 -0.23704 -0.23378 -0.23172 -0.23093 -0.22280 -0.20115</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.09355 -0.06123 -0.06042 -0.04827 -0.04602 -0.04234 -0.00649 0.04707 0.05054 0.06411 0.07854 0.08318 0.08431 0.08863 0.09247 0.10198 0.10588 0.10696 0.11262 0.12071 0.12481 0.12547 0.12917 0.13405 0.13495 0.13926 0.14343 0.14804 0.14883 0.15468 0.15872 0.16323 0.16404 0.16726 0.16994 0.17951 0.18199 0.19240 0.19412 0.19829 0.19957 0.20747 0.21379 0.21651 0.22206 0.22474 0.23075 0.23438 0.24517 0.25064 0.25578 0.25764 0.26294 0.26373 0.26706 0.27128 0.27894 0.28064 0.28477 0.28946 0.29886 0.29956 0.30515 0.31406 0.31954 0.32248 0.32650 0.33427 0.33888 0.34102 0.34400 0.34713 0.35178 0.35612 0.35868 0.36314 0.36542 0.36778 0.37316 0.37408 0.38056 0.38665 0.38742 0.39474 0.39992 0.40207 0.40783 0.41092 0.41278 0.41946 0.42228 0.42611 0.42890 0.44032 0.44441 0.45546 0.46905 0.47246 0.47541 0.47879 0.48160 0.48617 0.49390 0.49763 0.49981 0.51616 0.52241 0.53853 0.54339 0.54618 0.56264 0.57470 0.58594 0.59791 0.59921 0.60908 0.61369 0.62466 0.63248 0.63578 0.65764 0.66187 0.66765 0.68314 0.70384 0.71956 0.72357 0.74229 0.74786 0.77284 0.78148 0.80121 0.80797 0.81089 0.81878 0.83457 0.86007 0.86420 0.87931 0.88472 0.89230 0.89398 0.90769 0.91430 0.92411 0.93497 0.94194 0.95154 0.95958 0.96130 0.96697 0.97732 0.99476 0.99517 1.01932 1.04295 1.04739 1.05342 1.06527 1.07659 1.09262 1.10077 1.11135 1.12482 1.13428 1.14611 1.15762 1.16456 1.17274 1.18597 1.19548 1.20948 1.22908 1.24470 1.25170 1.29280 1.30181 1.31201 1.31834 1.37925 1.39875 1.44983 1.46254 1.48967 1.50868 1.65308 1.66621 1.72608 1.74826 1.88010 22.29858 22.31550 22.40437 22.42363 22.49780 22.50984 22.54580 22.55279 22.56127 22.56420 22.59499 22.60293 22.61112 22.63977 22.66022 22.66478 22.67124 22.68300 22.68381 22.68800 22.76951 22.77500 41.51869 41.54066 41.54529 41.55346 41.58012</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        id="a42"
                        x3="-2.53459668"
                        y3="-2.87011534"
                        z3="4.67354644"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.17357244"
                        y3="-5.26005793"
                        z3="1.06118039"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.25364046"
                        y3="-5.11035316"
                        z3="3.56794839"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.90440639"
                        y3="0.8111432"
                        z3="-2.27488748"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.51633499"
                        y3="1.73991037"
                        z3="-0.05335801"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.24624753"
                        y3="0.50047168"
                        z3="-4.35149655"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.88502703"
                        y3="1.42271131"
                        z3="-2.1558761"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.7374995"
                        y3="0.80290512"
                        z3="-4.30432945"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.23239999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22O5/c23-19(17-9-3-1-4-10-17)13-7-14-20(24)26-22(16-8-15-21(25)27-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,20,25,26,18,19,16,8,23,24,12,13,17,15,9,7,22,10,21,14,11,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s7;s8;s6;s1s3s9;s10;s10;s2s4;s14;s15;s16;s12;s13;s18s19;s5s17;s21;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299220</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H22O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.50278"
                        y3="-0.90089"
                        z3="-0.84754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.89024"
                        y3="0.51996"
                        z3="1.0305"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.76199"
                        y3="-0.31897"
                        z3="-3.04089"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.07519"
                        y3="-0.74764"
                        z3="0.76439"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.48438"
                        y3="1.80752"
                        z3="1.3319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.78539"
                        y3="-0.59139"
                        z3="0.56629"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.20836"
                        y3="-0.0160"
                        z3="0.67964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.39728"
                        y3="1.28053"
                        z3="-0.1497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.42845"
                        y3="1.36368"
                        z3="-1.36724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.58486"
                        y3="-1.86386"
                        z3="1.38115"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90961"
                        y3="0.01911"
                        z3="-1.85484"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.62952"
                        y3="-1.77863"
                        z3="2.79507"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42365"
                        y3="-3.12268"
                        z3="0.75909"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.48431"
                        y3="0.31231"
                        z3="1.09344"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.17953"
                        y3="1.57783"
                        z3="1.61837"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.71895"
                        y3="1.50584"
                        z3="1.64693"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.34671"
                        y3="1.36389"
                        z3="0.24762"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.50751"
                        y3="-2.94414"
                        z3="3.58076"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.30605"
                        y3="-4.28788"
                        z3="1.54857"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.34831"
                        y3="-4.20446"
                        z3="2.95891"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.87138"
                        y3="1.50948"
                        z3="0.26335"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.6299"
                        y3="1.30445"
                        z3="-1.01978"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.98944"
                        y3="0.95296"
                        z3="-2.23908"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.04198"
                        y3="1.47163"
                        z3="-1.00334"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.74697"
                        y3="0.77424"
                        z3="-3.41651"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.79745"
                        y3="1.29295"
                        z3="-2.17834"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.15099"
                        y3="0.94377"
                        z3="-3.38942"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.44358"
                        y3="0.15921"
                        z3="1.74254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.88716"
                        y3="-0.8126"
                        z3="0.32427"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.23059"
                        y3="2.16279"
                        z3="0.49033"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.44243"
                        y3="1.3256"
                        z3="-0.50312"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.89006"
                        y3="1.87067"
                        z3="-2.22919"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.53627"
                        y3="1.94866"
                        z3="-1.0747"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.74244"
                        y3="-0.80245"
                        z3="3.28229"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.37095"
                        y3="-3.17587"
                        z3="-0.33113"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.1725"
                        y3="2.43161"
                        z3="1.00616"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.21787"
                        y3="1.75953"
                        z3="2.63645"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.11338"
                        y3="2.41513"
                        z3="2.1346"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.04191"
                        y3="0.65484"
                        z3="2.2732"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.93708"
                        y3="2.13145"
                        z3="-0.44388"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.07333"
                        y3="0.38281"
                        z3="-0.18485"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.5346"
                        y3="-2.87012"
                        z3="4.67355"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.17357"
                        y3="-5.26006"
                        z3="1.06118"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.25364"
                        y3="-5.11035"
                        z3="3.56795"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.90441"
                        y3="0.81114"
                        z3="-2.27489"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.51633"
                        y3="1.73991"
                        z3="-0.05336"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.24625"
                        y3="0.50047"
                        z3="-4.3515"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.88503"
                        y3="1.42271"
                        z3="-2.15588"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.7375"
                        y3="0.80291"
                        z3="-4.30433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
               </bondArray>
               <formula concise="C22H22O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.23239999999976</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/C22H22O5/c23-19(17-9-3-1-4-10-17)13-7-14-20(24)26-22(16-8-15-21(25)27-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,20,25,26,18,19,16,8,23,24,12,13,17,15,9,7,22,10,21,14,11,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s7;s8;s6;s1s3s9;s10;s10;s2s4;s14;s15;s16;s12;s13;s18s19;s5s17;s21;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;/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-23775.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=000299220-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000299220</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 12 12 12 12 12 12 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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">0.000303 0.000066 0.074121 0.024708</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">-1.213824e-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">2335.1434656790</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.502777"
                                 y3="-0.90089"
                                 z3="-0.847537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.890242"
                                 y3="0.519955"
                                 z3="1.030497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.761993"
                                 y3="-0.318972"
                                 z3="-3.040892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.075193"
                                 y3="-0.747639"
                                 z3="0.764387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.484375"
                                 y3="1.807522"
                                 z3="1.331901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.78539"
                                 y3="-0.591391"
                                 z3="0.566287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.208364"
                                 y3="-0.015999"
                                 z3="0.679643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.397282"
                                 y3="1.280526"
                                 z3="-0.149698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.428453"
                                 y3="1.363675"
                                 z3="-1.367238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.584855"
                                 y3="-1.863856"
                                 z3="1.381149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.909613"
                                 y3="0.019107"
                                 z3="-1.854843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.629522"
                                 y3="-1.778625"
                                 z3="2.795073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.42365"
                                 y3="-3.122684"
                                 z3="0.75909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.484312"
                                 y3="0.312313"
                                 z3="1.093438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.179528"
                                 y3="1.577829"
                                 z3="1.618365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.71895"
                                 y3="1.505841"
                                 z3="1.646933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.346714"
                                 y3="1.363893"
                                 z3="0.247622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.50751"
                                 y3="-2.944141"
                                 z3="3.58076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.306051"
                                 y3="-4.287884"
                                 z3="1.548573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.348309"
                                 y3="-4.204463"
                                 z3="2.958912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.871377"
                                 y3="1.509481"
                                 z3="0.263345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.629901"
                                 y3="1.30445"
                                 z3="-1.01978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.989441"
                                 y3="0.952963"
                                 z3="-2.23908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.041983"
                                 y3="1.471629"
                                 z3="-1.003343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.746966"
                                 y3="0.774241"
                                 z3="-3.416508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.797451"
                                 y3="1.29295"
                                 z3="-2.178335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.150989"
                                 y3="0.94377"
                                 z3="-3.389422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.443584"
                                 y3="0.159206"
                                 z3="1.74254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.887163"
                                 y3="-0.812602"
                                 z3="0.324271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.23059"
                                 y3="2.162794"
                                 z3="0.490334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.442425"
                                 y3="1.325597"
                                 z3="-0.503124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.890061"
                                 y3="1.870671"
                                 z3="-2.229189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.536273"
                                 y3="1.948657"
                                 z3="-1.074699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.742436"
                                 y3="-0.802448"
                                 z3="3.282295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.370947"
                                 y3="-3.175868"
                                 z3="-0.331128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.172504"
                                 y3="2.431612"
                                 z3="1.006156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.217873"
                                 y3="1.759532"
                                 z3="2.636449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.113382"
                                 y3="2.415128"
                                 z3="2.1346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.041914"
                                 y3="0.654841"
                                 z3="2.273199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.937082"
                                 y3="2.131448"
                                 z3="-0.443881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.073327"
                                 y3="0.382813"
                                 z3="-0.184847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.534597"
                                 y3="-2.870115"
                                 z3="4.673546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.173572"
                                 y3="-5.260058"
                                 z3="1.06118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.25364"
                                 y3="-5.110353"
                                 z3="3.567948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.904406"
                                 y3="0.811143"
                                 z3="-2.274887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.516335"
                                 y3="1.73991"
                                 z3="-0.053358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.246248"
                                 y3="0.500472"
                                 z3="-4.351497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.885027"
                                 y3="1.422711"
                                 z3="-2.155876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.737499"
                                 y3="0.802905"
                                 z3="-4.304329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H22O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.23239999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22O5/c23-19(17-9-3-1-4-10-17)13-7-14-20(24)26-22(16-8-15-21(25)27-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,20,25,26,18,19,16,8,23,24,12,13,17,15,9,7,22,10,21,14,11,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s7;s8;s6;s1s3s9;s10;s10;s2s4;s14;s15;s16;s12;s13;s18s19;s5s17;s21;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.433313 0.000000 2.283994 4.247347 0.000000 3.044292 2.353836 4.765871 0.000000 7.804213 6.510331 8.726577 5.127554 0.000000 1.474638 1.500623 3.617527 2.871688 7.693532 0.000000 2.454453 2.405002 4.003269 4.346417 8.905862 1.539084 0.000000 2.972323 2.873426 3.686674 4.995201 9.019794 2.571945 1.550637 0.000000 2.501044 2.971042 2.465074 4.612701 8.372288 2.823886 2.588722 1.558187 0.000000 2.429214 2.507588 4.687482 2.949948 7.965893 1.524264 2.557825 3.938975 4.322296 0.000000 1.423578 3.100831 1.242096 4.044420 8.247716 2.500002 2.848088 2.590725 1.521452 3.758013 0.000000 3.749012 2.990608 6.017194 3.535831 8.099929 2.530080 3.174057 4.599463 5.276094 1.417195 4.993196 0.000000 2.742969 3.691477 4.734463 3.447475 8.506224 2.564269 3.583714 4.910130 5.065404 1.413362 4.115781 2.448286 0.000000 3.051794 1.422574 4.762251 1.242907 5.194263 2.527752 3.761327 4.218312 3.978474 3.038218 3.828892 3.445215 3.958791 0.000000 4.406754 2.397631 5.827442 2.479509 4.320478 3.821403 4.761836 4.915448 4.687986 4.420778 4.902610 4.532239 5.441481 1.522420 0.000000 5.462391 3.791864 6.736802 2.925576 2.799613 5.084806 6.195539 6.378632 5.966674 5.472498 5.991361 5.569125 6.274762 2.566170 1.541369 0.000000 5.463166 4.390549 6.304383 3.144109 2.437635 5.501198 6.712659 6.756204 5.996693 6.001968 5.818744 6.413100 6.568664 3.136229 2.573208 1.540230 0.000000 4.876957 4.345667 7.127591 4.407599 8.747692 3.834018 4.459081 5.944356 6.624809 2.451793 6.203894 1.410893 2.828556 4.569966 5.614212 6.434671 7.296058 0.000000 4.153525 4.853516 6.084680 4.338042 9.127475 3.854700 4.756347 6.185836 6.457698 2.445746 5.522472 2.820421 1.412375 4.968671 6.370994 7.055321 7.435273 2.444589 0.000000 5.042471 5.123352 7.160016 4.758039 9.245361 4.355454 5.118408 6.629242 7.133474 2.832619 6.428518 2.447573 2.452578 5.230272 6.451506 7.132423 7.771803 1.414373 1.413436 0.000000 6.904621 5.896095 7.633009 4.444845 1.267441 6.986987 8.233019 8.282134 7.481148 7.369655 7.258771 7.712521 7.831352 4.592852 3.933256 2.558764 1.531679 8.457552 8.568656 8.865649 0.000000 7.467817 6.879777 7.833294 5.304685 2.409287 7.816416 9.096513 9.069049 8.066059 8.237434 7.693745 8.761146 8.515661 5.621850 5.180769 3.952917 2.612046 9.495163 9.272436 9.740304 1.504595 0.000000 6.893624 6.741536 6.916833 5.218640 3.705015 7.493560 8.755675 8.649274 7.480237 8.016352 6.972566 8.752996 8.168700 5.615209 5.457635 4.534523 3.008505 9.553446 9.024744 9.684278 2.566278 1.421416 0.000000 8.869388 8.243930 9.212375 6.607012 2.827071 9.200125 10.493574 10.475852 9.478039 9.551628 9.108564 10.009351 9.791875 6.952196 6.422851 5.070872 3.902760 10.658652 10.458200 10.877246 2.513456 1.422039 2.451324 0.000000 7.871750 7.993313 7.597412 6.451470 4.866622 8.629252 9.879315 9.723458 8.448930 9.150556 7.850620 9.975642 9.167299 6.922374 6.845231 5.944960 4.419813 10.743163 10.001109 10.759944 3.853382 2.457464 1.411426 2.826090 0.000000 9.647704 9.293553 9.732691 7.616585 4.235193 10.144680 11.445932 11.377063 10.258265 10.519649 9.795632 11.092213 10.637434 8.043023 7.634985 6.361538 5.069454 11.734667 11.309699 11.843048 3.817145 2.457774 2.829170 1.408284 2.450841 0.000000 9.206064 9.185679 9.008731 7.551840 5.080803 9.892584 11.171152 11.039712 9.799554 10.341957 9.236040 11.079566 10.357154 8.032558 7.819099 6.732293 5.279877 11.775776 11.102951 11.791680 4.342737 2.838838 2.448604 2.446199 1.414480 1.416535 0.000000 3.405735 2.675201 5.092899 4.711528 9.088125 2.167158 1.102622 2.200015 3.485966 2.770967 3.913293 2.855492 3.977199 4.015048 4.837466 6.308676 7.056500 4.093678 4.937943 4.991127 8.552768 9.553540 9.359448 10.918308 10.557474 11.959076 11.798201 0.000000 2.658237 3.354996 4.010529 4.982258 9.782949 2.127194 1.105275 2.201321 3.118528 2.742763 3.057937 3.483534 3.405061 4.608921 5.749800 7.124980 7.554600 4.561900 4.498738 4.989172 9.061336 9.841895 9.406492 11.243954 10.456000 12.133696 11.777825 1.775573 0.000000 3.763163 2.909970 4.559111 5.204372 8.762709 3.111255 2.187115 1.102644 2.175451 4.440260 3.440963 4.838391 5.592275 4.221684 4.589529 6.096420 6.630089 6.212932 6.814321 7.083701 8.131434 9.029147 8.745416 10.403583 9.888782 11.379636 11.149695 2.372288 3.051499 0.000000 3.703700 3.952095 4.040989 6.029013 10.106479 3.446494 2.172953 1.104203 2.191855 4.678547 3.154235 5.331671 5.522082 5.306471 6.014208 7.479340 7.825329 6.597158 6.749627 7.220859 9.347096 10.085590 9.597525 11.496224 10.612045 12.354026 11.953399 2.720507 2.358981 1.776626 0.000000 3.393386 4.055769 2.593441 5.616074 9.100359 3.885452 3.481687 2.220321 1.101402 5.355819 2.128310 6.336366 6.001147 5.006741 5.608118 6.827769 6.729694 7.671334 7.396511 8.136378 8.159847 8.623980 7.932770 10.015360 8.786929 10.703236 10.150270 4.360061 3.835925 2.756284 2.384584 0.000000 2.858783 2.624956 3.009818 4.179953 7.423014 3.034261 3.119852 2.182975 1.106241 4.535284 2.114514 5.373682 5.393882 3.404260 3.842614 5.070531 5.092548 6.753784 6.769712 7.359771 6.560580 7.195281 6.703144 8.591806 7.740084 9.421591 9.046340 3.844061 3.886946 2.316440 3.026652 1.780919 0.000000 4.137951 2.746922 6.341674 3.779140 7.927344 2.724535 3.088890 4.342335 5.175023 2.183065 5.205102 1.096839 3.442627 3.336602 4.119740 5.282667 6.308861 2.175114 3.917204 3.440003 7.628997 8.791941 8.881735 10.035145 10.171089 11.190112 11.254070 2.487876 3.653746 4.336163 5.113503 6.232100 5.156983 0.000000 2.336575 3.967897 3.956968 3.616635 8.636856 2.767063 3.792431 4.898816 4.774861 2.167723 3.580466 3.433989 1.092786 4.213809 5.736121 6.523679 6.572724 3.921124 2.184964 3.447156 7.827675 8.340226 7.819339 9.634754 8.705608 10.365425 9.947260 4.440568 3.513676 5.712651 5.452224 5.601598 5.180829 4.339119 0.000000 4.468995 2.570146 5.536223 3.198037 4.709790 4.019851 4.731340 4.528769 4.168296 4.940759 4.636514 5.192616 5.998242 2.143891 1.108004 2.201192 2.839341 6.401528 7.070917 7.251543 4.213676 5.332730 5.480853 6.601477 6.819679 7.747116 7.843554 4.893691 5.763497 4.099561 5.592250 4.960075 3.186002 4.716408 6.169709 0.000000 4.943358 2.629154 6.559339 3.142676 4.880091 4.050253 4.785981 5.045743 5.147236 4.506365 5.517812 4.284830 5.676792 2.132209 1.107898 2.189700 3.527057 5.315891 6.489623 6.341291 4.734566 6.089008 6.490210 7.246846 7.890419 8.521421 8.805623 4.606164 5.810706 4.568405 6.110742 6.096864 4.379882 3.654350 6.148204 1.763974 0.000000 6.418570 4.565055 7.617762 4.004347 2.575872 5.957913 6.927608 6.992431 6.639304 6.399283 6.847412 6.365448 7.289996 3.500552 2.169645 1.104626 2.172608 7.222589 8.050167 8.025283 2.722561 4.185282 4.978614 5.115739 6.359487 6.465384 6.998713 6.945264 7.918533 6.558450 8.076812 7.441802 5.668905 5.937084 7.579463 2.549300 2.473137 0.000000 5.728308 4.126058 7.229481 2.848062 2.860128 5.269678 6.485015 6.908340 6.609095 5.342900 6.477847 5.293054 6.041811 2.809089 2.179265 1.104860 2.167630 5.946398 6.622719 6.584611 2.849010 4.238323 4.923657 5.234828 6.301137 6.545110 7.002375 6.526020 7.346007 6.693044 8.010819 7.545732 5.817403 5.102154 6.397671 3.109013 2.541443 1.767181 0.000000 5.391694 4.406712 5.901723 3.635338 3.122024 5.544009 6.606084 6.398029 5.498275 6.304054 5.472043 6.828863 6.933183 3.396432 2.765565 2.193278 1.111357 7.855809 7.948703 8.371818 2.151397 2.875215 2.970479 4.195065 4.309753 5.228250 5.276723 7.027309 7.471801 6.238102 7.423613 6.100076 4.521311 6.662584 6.836624 2.577413 3.777643 2.600023 3.094169 0.000000 4.798727 4.147981 5.659489 2.484252 3.184882 5.012026 6.353427 6.532680 5.712243 5.403566 5.267908 5.972313 5.779475 2.860157 2.875085 2.177658 1.106475 6.799448 6.633182 7.104730 2.168696 2.842991 2.866433 4.195913 4.212505 5.207657 5.216445 6.799629 7.080723 6.585102 7.581337 6.477272 4.948951 6.051239 5.695365 3.264938 3.886472 3.084111 2.473252 1.772960 0.000000 5.861844 5.017925 8.128505 5.157270 9.072643 4.703728 5.186399 6.630317 7.430682 3.443103 7.148993 2.174631 3.924164 5.210440 6.040266 6.811904 7.832166 1.095625 3.439151 2.180632 8.925651 10.058379 10.245164 11.164029 11.478304 12.303109 12.449762 4.627290 5.355756 6.760609 7.270308 8.482929 7.500859 2.500805 5.016675 6.865679 5.563327 7.482229 6.255512 8.437986 7.444359 0.000000 4.770107 5.787034 6.448842 5.050441 9.713508 4.734521 5.637917 7.013583 7.165597 3.435946 6.075733 3.915948 2.173054 5.822882 7.252878 7.827658 8.060496 3.438498 1.095548 2.178578 9.110686 9.680413 9.352865 10.820037 10.215493 11.572192 11.295736 5.914865 5.261794 7.723724 7.516868 8.038666 7.527224 5.012708 2.514225 7.947898 7.455258 8.856562 7.363786 8.590521 7.171522 4.346419 0.000000 6.105584 6.186363 8.178785 5.684777 9.912505 5.451031 6.173791 7.698014 8.224919 3.928299 7.493218 3.440790 3.445202 6.217638 7.379225 7.952722 8.608350 2.181075 2.181073 1.095684 9.605126 10.468051 10.462382 11.534147 11.507370 12.487766 12.477788 5.991346 5.993959 8.141174 8.256115 9.220595 8.453619 4.344947 4.354169 8.232566 7.225466 8.818063 7.305178 9.279041 7.936056 2.513951 2.512510 0.000000 5.848591 5.830866 5.828551 4.435249 4.061772 6.512538 7.746284 7.619147 6.421388 7.117177 5.882735 7.939506 7.284792 4.803942 4.813541 4.155549 2.641894 8.813603 8.232119 8.952093 2.804520 2.189972 1.094850 3.449269 2.167876 3.923934 3.435124 8.399863 8.372617 7.770558 8.548298 6.876734 5.686420 8.085343 6.892300 4.781060 5.896549 4.758368 4.631782 2.455912 2.289634 9.561126 8.589219 9.788170 0.000000 9.431274 8.563502 9.962516 6.953051 2.460158 9.609423 10.892184 10.923706 10.038259 9.893260 9.749616 10.204918 10.209222 7.236175 6.555612 5.095162 4.197346 10.797080 10.804396 11.090142 2.673799 2.163846 3.432471 1.095197 3.920964 2.189595 3.449151 11.218008 11.691779 10.768975 11.974385 10.632235 9.112432 10.164399 10.160010 6.807466 7.251552 4.962769 5.158555 4.612523 4.647507 11.203362 11.214109 11.702667 4.340948 0.000000 7.732457 8.162276 7.176672 6.717719 5.836617 8.649896 9.851882 9.642314 8.279611 9.225901 7.594165 10.175655 9.150568 7.215325 7.303298 6.586286 5.050309 10.972662 10.033534 10.911768 4.738712 3.448755 2.175547 3.921472 1.095387 3.443732 2.179482 10.619177 10.344378 9.902698 10.457590 8.519458 7.670543 10.431399 8.571238 7.208267 8.387192 7.091155 6.983517 4.823048 4.700681 11.781007 10.183068 11.681075 2.491860 5.016323 0.000000 10.724614 10.321038 10.824775 8.615791 4.886420 11.194846 12.504406 12.445886 11.341087 11.529549 10.889673 12.054716 11.637288 9.046373 8.581589 7.244914 6.037646 12.648447 12.255281 12.749404 4.687168 3.449717 3.924688 2.174290 3.443419 1.095520 2.181263 12.991872 13.201386 12.423298 13.429892 11.783834 10.490427 12.143641 11.386906 8.714364 9.420022 7.259818 7.372130 6.229870 6.224323 13.177174 12.497370 13.350493 5.019439 2.528738 4.348792 0.000000 10.011745 10.147825 9.648587 8.513659 6.152472 10.786676 12.054978 11.894218 10.596582 11.240221 9.984042 12.033573 11.179227 9.029459 8.870501 7.816487 6.349327 12.715549 11.914629 12.664135 5.438525 3.934689 3.440871 3.439105 2.179741 2.182565 1.095852 12.727749 12.616123 12.047285 12.770001 10.880779 9.886663 12.247579 10.704240 8.865781 9.872524 8.089594 8.082965 6.301753 6.237075 13.418833 12.039742 13.333415 4.337200 4.358629 2.509984 2.513331 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H22O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.392825"
                                 y3="1.390737"
                                 z3="0.870197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.914684"
                                 y3="0.275265"
                                 z3="-1.238858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.849898"
                                 y3="3.516388"
                                 z3="1.505386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.437365"
                                 y3="-0.847052"
                                 z3="0.209754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.208603"
                                 y3="-1.888823"
                                 z3="-1.69327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.943454"
                                 y3="0.502638"
                                 z3="-0.170305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.095985"
                                 y3="1.225997"
                                 z3="-0.889474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.64437"
                                 y3="2.546398"
                                 z3="-1.565534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.401806"
                                 y3="3.18329"
                                 z3="-0.873906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.37315"
                                 y3="-0.799917"
                                 z3="0.494595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.206259"
                                 y3="2.771376"
                                 z3="0.577613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.77544"
                                 y3="-1.881523"
                                 z3="-0.328042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.440601"
                                 y3="-0.925286"
                                 z3="1.900769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.713561"
                                 y3="-0.418873"
                                 z3="-0.923912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.134812"
                                 y3="-0.535579"
                                 z3="-2.182643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.508557"
                                 y3="-1.193743"
                                 z3="-1.94714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.421144"
                                 y3="-0.377645"
                                 z3="-1.01254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.236026"
                                 y3="-3.082063"
                                 z3="0.252635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.906154"
                                 y3="-2.127009"
                                 z3="2.478634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.305819"
                                 y3="-3.207484"
                                 z3="1.659706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.851493"
                                 y3="-0.922469"
                                 z3="-0.955003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.832158"
                                 y3="-0.279227"
                                 z3="-0.012484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.474991"
                                 y3="0.795242"
                                 z3="0.846803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.166266"
                                 y3="-0.770877"
                                 z3="0.012627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.433813"
                                 y3="1.365622"
                                 z3="1.711353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.122559"
                                 y3="-0.201631"
                                 z3="0.875603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.758373"
                                 y3="0.869614"
                                 z3="1.727879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.548265"
                                 y3="0.541564"
                                 z3="-1.626204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.86108"
                                 y3="1.421735"
                                 z3="-0.116202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.398039"
                                 y3="2.360596"
                                 z3="-2.624129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.48662"
                                 y3="3.260193"
                                 z3="-1.546113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.431331"
                                 y3="4.28392"
                                 z3="-0.902676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.48965"
                                 y3="2.859935"
                                 z3="-1.409797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.713433"
                                 y3="-1.792932"
                                 z3="-1.419538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.109928"
                                 y3="-0.092857"
                                 z3="2.526788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.242781"
                                 y3="0.476235"
                                 z3="-2.621104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.451066"
                                 y3="-1.117537"
                                 z3="-2.92123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.012568"
                                 y3="-1.334137"
                                 z3="-2.920002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.371083"
                                 y3="-2.204232"
                                 z3="-1.522018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.471964"
                                 y3="0.681974"
                                 z3="-1.343813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.990411"
                                 y3="-0.361143"
                                 z3="0.00652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.537673"
                                 y3="-3.917277"
                                 z3="-0.389097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.949052"
                                 y3="-2.221338"
                                 z3="3.56927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.663507"
                                 y3="-4.139217"
                                 z3="2.111874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.452138"
                                 y3="1.185693"
                                 z3="0.85096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.420369"
                                 y3="-1.600855"
                                 z3="-0.655223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.149881"
                                 y3="2.191415"
                                 z3="2.372655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.147699"
                                 y3="-0.58773"
                                 z3="0.888935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.500877"
                                 y3="1.312761"
                                 z3="2.401081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H22O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.23239999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H22O5/c23-19(17-9-3-1-4-10-17)13-7-14-20(24)26-22(16-8-15-21(25)27-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,20,25,26,18,19,16,8,23,24,12,13,17,15,9,7,22,10,21,14,11,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s7;s8;s6;s1s3s9;s10;s10;s2s4;s14;s15;s16;s12;s13;s18s19;s5s17;s21;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2830275 0.0850068 0.0781922</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= 21321 NPrTT= 109444 LenC2= 17017 LenP2D= 51464.</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= 314 RedAO= T EigKep= 9.47D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 295 295 295 295 295 MxSgAt= 49 MxSgA2= 49.</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">-1225.54940740982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1225.31022819069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.239179219129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1225.85824587820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.548017687503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1225.89696830086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038722422664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.09290895099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195940650134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10588470903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012975758039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10894846668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003063757643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10935655881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000408092139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10938790336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031344545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10944654418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058640820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945044780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003903619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10944795827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002489524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945405671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006098431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945424137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945424915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945424929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945424939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.10945424943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1226.10945425</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.220100260985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.530619629067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.749266448153e+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">IVT=      318724 IEndB=      318724 NGot=   402653184 MDV=   402450011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450011 LenY=   402350974</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">Fock matrices will be formed incrementally for  20 cycles.</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652376 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.07D+02 8.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.50D+02 3.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 5.45D-01 6.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 2.30D-04 9.97D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 4.71D-08 1.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 6.62D-12 1.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.14D-15 3.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 698 with 150 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 242.78 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">255.483 -17.227 245.984 -17.828 22.797 226.867</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">386.107 -25.382 463.309 -44.382 86.276 471.154</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">PT9097.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-27T12:44:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-18.81653 -18.81240 -18.77412 -18.76697 -18.75130 -10.04180 -10.04044 -10.03896 -9.98706 -9.92890 -9.92704 -9.92516 -9.92500 -9.92476 -9.92143 -9.91947 -9.91904 -9.91633 -9.91527 -9.91513 -9.91340 -9.91254 -9.91215 -9.91035 -9.90804 -9.90468 -9.90263 -1.02913 -1.00365 -0.95709 -0.94597 -0.93153 -0.78810 -0.78577 -0.75624 -0.74035 -0.72420 -0.70075 -0.68425 -0.68097 -0.67525 -0.66773 -0.62411 -0.59442 -0.58774 -0.56598 -0.55325 -0.55157 -0.54145 -0.52942 -0.49456 -0.48579 -0.46596 -0.46496 -0.46198 -0.44420 -0.44183 -0.43659 -0.43172 -0.41805 -0.41395 -0.40955 -0.40699 -0.40370 -0.39749 -0.39469 -0.38690 -0.38198 -0.38105 -0.37936 -0.36971 -0.36375 -0.35875 -0.35721 -0.34724 -0.34105 -0.33377 -0.33160 -0.32396 -0.31920 -0.31774 -0.31551 -0.31176 -0.30841 -0.30693 -0.30189 -0.30025 -0.28941 -0.27987 -0.26782 -0.24281 -0.23704 -0.23378 -0.23172 -0.23093 -0.22280 -0.20115</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.09356 -0.06121 -0.06042 -0.04826 -0.04602 -0.04234 -0.00649 0.04708 0.05055 0.06413 0.07853 0.08319 0.08431 0.08862 0.09247 0.10198 0.10588 0.10697 0.11262 0.12071 0.12481 0.12548 0.12918 0.13407 0.13497 0.13927 0.14344 0.14805 0.14884 0.15468 0.15873 0.16324 0.16404 0.16726 0.16994 0.17952 0.18200 0.19240 0.19411 0.19832 0.19958 0.20747 0.21381 0.21652 0.22208 0.22474 0.23076 0.23438 0.24517 0.25065 0.25578 0.25765 0.26296 0.26374 0.26709 0.27128 0.27894 0.28064 0.28479 0.28947 0.29885 0.29958 0.30516 0.31404 0.31958 0.32250 0.32650 0.33422 0.33887 0.34101 0.34403 0.34716 0.35176 0.35613 0.35868 0.36314 0.36542 0.36777 0.37317 0.37405 0.38055 0.38665 0.38740 0.39475 0.39991 0.40205 0.40783 0.41092 0.41277 0.41947 0.42230 0.42612 0.42892 0.44032 0.44449 0.45549 0.46902 0.47247 0.47541 0.47881 0.48159 0.48617 0.49391 0.49761 0.49982 0.51615 0.52240 0.53853 0.54338 0.54620 0.56264 0.57470 0.58595 0.59791 0.59923 0.60906 0.61369 0.62465 0.63246 0.63578 0.65766 0.66189 0.66764 0.68313 0.70386 0.71956 0.72357 0.74229 0.74783 0.77276 0.78146 0.80120 0.80801 0.81091 0.81879 0.83459 0.86009 0.86425 0.87933 0.88472 0.89232 0.89398 0.90769 0.91430 0.92412 0.93499 0.94195 0.95154 0.95958 0.96131 0.96700 0.97731 0.99477 0.99516 1.01933 1.04298 1.04739 1.05341 1.06528 1.07660 1.09263 1.10078 1.11133 1.12483 1.13428 1.14613 1.15765 1.16455 1.17277 1.18597 1.19545 1.20951 1.22910 1.24469 1.25171 1.29281 1.30183 1.31201 1.31834 1.37925 1.39876 1.44983 1.46255 1.48967 1.50867 1.65306 1.66627 1.72613 1.74826 1.88016 22.29857 22.31550 22.40439 22.42363 22.49780 22.50984 22.54580 22.55279 22.56127 22.56420 22.59498 22.60293 22.61112 22.63977 22.66022 22.66477 22.67124 22.68300 22.68381 22.68800 22.76950 22.77500 41.51870 41.54067 41.54529 41.55346 41.58012</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O C C C C C C 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.245212 -0.305531 -0.189606 -0.189305 -0.225919 0.238835 -0.537486 -0.374489 -0.514382 0.407400 0.169964 -0.371347 -0.383148 0.290166 -0.554212 -0.374803 -0.533392 -0.239590 -0.214748 -0.236287 0.122247 0.280992 -0.339726 -0.346290 -0.246731 -0.229964 -0.223904 0.248127 0.252370 0.228551 0.227522 0.248832 0.257778 0.240867 0.282938 0.233930 0.256753 0.237236 0.232372 0.222416 0.285608 0.226744 0.229458 0.230322 0.249558 0.276784 0.232809 0.232490 0.233003</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O C C C C C C 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="27">-0.245212 -0.305531 -0.189606 -0.189305 -0.225919 0.238835 -0.036990 0.081584 -0.007771 0.407400 0.169964 -0.130481 -0.100210 0.290166 -0.063529 0.094804 -0.025368 -0.012847 0.014711 -0.005965 0.122247 0.280992 -0.090168 -0.069506 -0.013922 0.002526 0.009099</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">1.00597544e+00 4.64255898e-01 -1.15208596e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55483086e+02 -1.72265766e+01 2.45983861e+02 -1.78279252e+01 2.27969778e+01 2.26867441e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2615 -2.1247 0.0005 0.0008 0.0009 3.6848 8.6025 15.1122 22.8745</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">8.0623 15.0928 22.8160 36.4895 43.9316 44.3269 59.0895 76.1295 84.8381 96.9807 101.6180 108.6335 123.3593 146.9505 159.8890 184.0091 212.0346 228.4375 257.6432 268.1180 281.0098 309.0120 337.2456 363.2959 388.7040 399.8300 402.8010 416.9028 438.9165 452.8054 466.8548 499.5959 534.8038 550.1199 568.9490 571.4566 608.0699 613.5562 615.9533 645.0915 650.0534 670.4344 696.8015 704.3326 722.3591 752.0924 766.6023 771.1896 778.1009 800.8929 818.9905 846.6505 855.9550 859.2149 863.5178 869.0249 903.9501 912.7995 934.6437 944.4884 976.1365 978.8916 984.0746 989.7958 990.4645 991.9963 1003.4676 1006.4660 1012.0810 1028.1270 1030.8174 1038.7021 1045.4046 1056.3293 1072.6588 1084.9155 1089.6155 1107.6818 1128.6678 1152.0057 1160.6799 1172.7788 1174.1069 1189.5386 1189.6307 1199.7325 1204.6099 1218.5687 1229.1916 1245.4800 1264.0263 1279.6973 1292.5529 1306.1720 1318.0034 1321.3191 1339.1102 1342.2611 1352.0800 1365.0939 1384.2759 1387.6488 1432.7374 1435.4760 1437.4264 1440.5966 1444.1836 1453.7152 1460.3527 1479.9591 1481.2869 1482.8660 1570.0495 1594.9868 1598.9438 1612.6737 1614.8683 1669.1857 1684.0837 2961.2914 2986.8583 3010.9617 3016.2263 3017.0614 3026.7790 3030.9660 3037.9735 3071.9326 3079.8726 3090.7249 3100.3520 3120.9775 3128.6931 3132.3806 3138.8322 3145.9919 3150.0942 3159.2104 3162.5670 3169.4432 3183.7235</array>
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                        y3="1.30445"
                        z3="-1.01978"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.989441"
                        y3="0.952963"
                        z3="-2.23908"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.041983"
                        y3="1.471629"
                        z3="-1.003343"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.746966"
                        y3="0.774241"
                        z3="-3.416508"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.797451"
                        y3="1.29295"
                        z3="-2.178335"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.150989"
                        y3="0.94377"
                        z3="-3.389422"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.443584"
                        y3="0.159206"
                        z3="1.74254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.887163"
                        y3="-0.812602"
                        z3="0.324271"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.23059"
                        y3="2.162794"
                        z3="0.490334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.442425"
                        y3="1.325597"
                        z3="-0.503124"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.890061"
                        y3="1.870671"
                        z3="-2.229189"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.536273"
                        y3="1.948657"
                        z3="-1.074699"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.742436"
                        y3="-0.802448"
                        z3="3.282295"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.370947"
                        y3="-3.175868"
                        z3="-0.331128"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.172504"
                        y3="2.431612"
                        z3="1.006156"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.217873"
                        y3="1.759532"
                        z3="2.636449"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.113382"
                        y3="2.415128"
                        z3="2.1346"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.041914"
                        y3="0.654841"
                        z3="2.273199"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.937082"
                        y3="2.131448"
                        z3="-0.443881"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.073327"
                        y3="0.382813"
                        z3="-0.184847"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.534597"
                        y3="-2.870115"
                        z3="4.673546"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.173572"
                        y3="-5.260058"
                        z3="1.06118"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.25364"
                        y3="-5.110353"
                        z3="3.567948"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.904406"
                        y3="0.811143"
                        z3="-2.274887"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.516335"
                        y3="1.73991"
                        z3="-0.053358"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.246248"
                        y3="0.500472"
                        z3="-4.351497"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.885027"
                        y3="1.422711"
                        z3="-2.155876"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.737499"
                        y3="0.802905"
                        z3="-4.304329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.23239999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H22O5/c23-19(17-9-3-1-4-10-17)13-7-14-20(24)26-22(16-8-15-21(25)27-22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,20,25,26,18,19,16,8,23,24,12,13,17,15,9,7,22,10,21,14,11,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,25.1/rA:49OOO1O1O1CCCCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s7;s8;s6;s1s3s9;s10;s10;s2s4;s14;s15;s16;s12;s13;s18s19;s5s17;s21;s22;s22;s23;s24;s25s26;s7;s7;s8;s8;s9;s9;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
