<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.66391"
                        y3="-0.02628"
                        z3="-0.37637"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.03841"
                        y3="2.37603"
                        z3="-0.04302"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.19649"
                        y3="-2.56795"
                        z3="-0.11667"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.51617"
                        y3="1.89699"
                        z3="0.57681"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.12162"
                        y3="-1.86424"
                        z3="-0.0603"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.89306"
                        y3="-0.33264"
                        z3="0.5329"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48782"
                        y3="-0.19776"
                        z3="0.3170"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.29397"
                        y3="-0.07879"
                        z3="-0.12935"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.53396"
                        y3="1.09806"
                        z3="0.0577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.63397"
                        y3="-1.3252"
                        z3="-0.02904"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.15034"
                        y3="1.04928"
                        z3="0.26707"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.24771"
                        y3="-1.39026"
                        z3="0.18959"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.81304"
                        y3="0.72269"
                        z3="0.6478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2491"
                        y3="0.29851"
                        z3="0.92777"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.77736"
                        y3="-0.85831"
                        z3="0.10537"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.96122"
                        y3="0.34375"
                        z3="-1.75617"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.15213"
                        y3="-0.68822"
                        z3="-0.45477"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.28602"
                        y3="2.64709"
                        z3="0.65247"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.64088"
                        y3="-2.67977"
                        z3="-0.21657"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.40519"
                        y3="1.98633"
                        z3="0.3850"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.22264"
                        y3="-2.36914"
                        z3="0.25041"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.26121"
                        y3="-1.30476"
                        z3="0.52451"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.33474"
                        y3="0.03749"
                        z3="2.00868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.8853"
                        y3="1.20706"
                        z3="0.81399"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.18174"
                        y3="0.10587"
                        z3="-1.21714"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.50167"
                        y3="-1.6124"
                        z3="-0.94445"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.89248"
                        y3="-0.42514"
                        z3="0.31273"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.55396"
                        y3="1.33712"
                        z3="-1.97159"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.05473"
                        y3="0.34494"
                        z3="-1.76744"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.54989"
                        y3="-0.40168"
                        z3="-2.44081"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.04629"
                        y3="1.88711"
                        z3="0.43909"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.5636"
                        y3="3.62662"
                        z3="0.24858"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.07384"
                        y3="2.70196"
                        z3="1.72437"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.13226"
                        y3="-2.05769"
                        z3="0.54019"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.79438"
                        y3="-3.74886"
                        z3="-0.03073"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.95696"
                        y3="-2.3909"
                        z3="-1.2221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C13H17NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.14279999999985</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/C13H17NO5/c1-8(15)5-12(16)14-9-6-10(17-2)13(19-4)11(7-9)18-3/h6-7,14H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,16,14,11,12,15,7,9,10,13,8,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOO1O1NC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s7s9;s7s10;s4s6;s13;s5s14;s1;s15;s2;s3;s11;s12;s6;s14;s14;s17;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/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-13915.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=000294493.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">000294493</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 12 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 16 9 18 10 19 13 15 7 13 22 11 12 9 10 11 12 20 21 14 15 23 24 17 28 29 30 25 26 27 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.393 1.4592 1.3776 1.4539 1.3669 1.4521 1.2133 1.2122 1.4281 1.4047 1.0395 1.4017 1.4069 1.4134 1.4139 1.4002 1.4049 1.0957 1.0877 1.5233 1.5145 1.1153 1.115 1.4942 1.095 1.0936 1.0925 1.1012 1.1028 1.0984 1.096 1.0953 1.0941 1.096 1.0959 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">8 9 10 7 7 13 6 6 11 1 1 9 2 2 8 3 3 8 7 7 9 7 7 10 4 4 6 13 13 13 15 15 23 5 5 14 1 1 1 28 28 29 15 15 15 25 25 26 2 2 2 31 31 32 3 3 3 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">16 18 19 13 22 22 11 12 12 9 10 10 8 11 11 8 12 12 9 20 20 10 21 21 6 14 14 15 23 24 23 24 24 14 17 17 28 29 30 29 30 30 25 26 27 26 27 27 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">112.1859 116.8856 118.9301 125.8622 115.822 118.1168 122.5055 116.6203 120.8531 121.393 120.3218 118.2693 124.4616 113.8965 121.4758 127.2136 111.9584 120.8276 119.0901 121.7467 119.163 119.3875 122.1183 118.4936 124.1991 120.7243 115.0389 116.2132 108.4019 106.9929 108.7074 111.5912 104.2295 121.2923 122.7491 115.9468 109.8951 102.343 110.0499 111.6473 110.8343 111.7622 111.4909 111.2654 112.6738 106.7616 107.0333 107.2993 111.8925 101.9943 108.1562 111.8728 111.1044 111.443 110.7777 101.6988 109.3061 111.9515 110.8302 111.9224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">16 16 8 8 8 18 18 9 9 9 19 19 10 10 10 13 13 22 22 7 7 22 22 6 6 12 12 6 6 11 11 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 4 4 4 6 6 6 13 13 23 23 24 24 5 5 5 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">8 8 16 16 16 9 9 18 18 18 10 10 19 19 19 7 7 7 7 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">9 10 28 29 30 8 11 31 32 33 8 12 34 35 36 11 12 11 12 4 14 4 14 9 20 9 20 10 21 10 21 2 11 2 11 3 12 3 12 7 20 7 20 7 21 7 21 15 23 24 15 23 24 5 17 5 17 5 17 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">77.3467 -104.1285 -60.7695 -179.5058 61.5555 47.2931 -137.3471 -48.9364 -168.6613 73.7586 -5.4555 174.3026 -48.0135 -167.1487 74.3924 -3.6214 178.0355 -178.3716 3.2854 0.0632 177.8364 174.705 -7.5219 -179.6939 0.4617 -1.4194 178.7363 -179.775 -0.049 1.8527 -178.4213 -3.0746 -178.0994 178.3713 3.3464 -1.7168 178.5444 176.8534 -2.8854 -176.7456 3.1028 -1.2312 178.6172 -179.4245 0.8395 0.3512 -179.3848 -137.3427 99.9349 -11.9379 44.7998 -77.9226 170.2045 -45.9074 135.3066 76.6549 -102.1311 -168.9446 12.2694 114.1489 -4.9172 -125.4751 -67.0846 173.8494 53.2914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9433 LenP2D= 30042.</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= 224 RedAO= T EigKep= 2.43D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 31 out of a maximum of 171</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00061 0.00257 0.00535 0.00567 0.00734 0.00760 0.00905 0.01128 0.01292 0.01517 0.01749 0.01828 0.01993 0.02012 0.02050 0.02066 0.02154 0.02209 0.02414 0.02588 0.03261 0.03462 0.04056 0.04598 0.06498 0.07204 0.07480 0.09377 0.10035 0.10109 0.10275 0.10614 0.10681 0.10960 0.14636 0.15399 0.15602 0.15751 0.15951 0.16004 0.16009 0.16020 0.16060 0.16068 0.16129 0.16180 0.16245 0.16320 0.16654 0.16988 0.21057 0.23077 0.23328 0.23632 0.23764 0.24209 0.24973 0.25004 0.25054 0.25170 0.25868 0.26359 0.28377 0.29503 0.30501 0.31239 0.32017 0.32084 0.32901 0.33376 0.33562 0.33866 0.34072 0.34134 0.34159 0.34245 0.34279 0.34315 0.34372 0.34426 0.34486 0.34969 0.35272 0.35963 0.37597 0.38847 0.39616 0.41626 0.41930 0.42413 0.42875 0.43876 0.45023 0.45557 0.46363 0.47359 0.48213 0.53240 0.60121 0.63969 0.85177 0.97297</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.43023565D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00218674 0.00000338 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000190 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.67954 2.80577 2.67330 2.79869 2.65919 2.79673 2.39580 2.39522 2.69006 2.60990 1.95765 2.68004 2.68037 2.68916 2.69003 2.66179 2.66462 2.06070 2.06945 2.93168 2.89002 2.10070 2.08313 2.86442 2.08774 2.08066 2.08935 2.09316 2.07961 2.08966 2.08746 2.08009 2.09132 2.09248 2.08010 2.08312 1.97646 2.00675 2.03989 2.23642 2.04637 1.99906 2.14847 2.03905 2.09552 2.11599 2.09747 2.06970 2.10657 2.05024 2.12397 2.14873 2.03589 2.09554 2.07665 2.11338 2.09314 2.10359 2.11907 2.06043 2.19588 2.07752 2.00911 2.07735 1.86050 1.86212 1.86482 1.93493 1.85084 2.12648 2.11751 2.03915 1.92478 1.84279 1.92019 1.92808 1.92450 1.92206 1.91003 1.92912 1.93634 1.90380 1.86149 1.92158 1.93656 1.83788 1.91905 1.93046 1.92162 1.91673 1.91999 1.83206 1.93573 1.91651 1.92292 1.93483 1.24916 -1.88491 -1.03716 -3.12022 1.08947 1.12226 -2.09250 -1.02064 -3.10990 1.10942 -0.95279 2.27255 -1.10814 3.11421 1.02365 -0.01695 -3.14009 -3.09958 0.06046 0.00385 3.10510 3.08782 -0.09411 3.13860 0.00190 -0.02202 3.12447 -3.12795 -0.00138 0.03150 -3.12511 -0.01536 -3.08064 3.11882 0.05354 0.03565 3.09075 -3.09861 -0.04351 -3.08852 0.04823 -0.02087 3.11588 3.06250 -0.06457 0.00195 -3.12512 -2.64764 1.52813 -0.44383 0.53136 -1.57605 2.73518 -0.62630 2.52567 1.47893 -1.65229 -2.79509 0.35687 1.93199 -0.16506 -2.30184 -1.21992 2.96621 0.82944</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">-0.00001 -0.00003 -0.00012 0.00005 0.00006 0.00011 -0.00011 0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00002 0.00007 -0.00003 -0.00001 0.00001 0.00016 -0.00008 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00010 0.00026 -0.00025 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 0.00020 -0.00013 -0.00008 -0.00022 0.00017 0.00005 0.00005 0.00005 -0.00010 -0.00006 0.00000 0.00006 0.00010 0.00009 -0.00020 -0.00028 -0.00011 0.00000 0.00014 0.00013 0.00016 -0.00010 0.00001 0.00009 0.00001 0.00006 -0.00001 -0.00008 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00011 0.00001 0.00015 -0.00009 0.00003 0.00001 -0.00009 -0.00008 0.00008 0.00005 0.00002 0.00144 0.00162 0.00062 0.00067 0.00064 -0.00076 -0.00089 -0.00088 -0.00099 -0.00098 -0.00059 -0.00054 0.00042 0.00038 0.00044 0.00056 0.00056 0.00045 0.00044 -0.00017 -0.00025 -0.00005 -0.00013 -0.00002 0.00002 -0.00001 0.00002 -0.00005 -0.00012 -0.00006 -0.00012 -0.00018 -0.00004 -0.00036 -0.00022 0.00001 -0.00003 0.00019 0.00015 0.00028 0.00024 0.00015 0.00012 -0.00007 0.00000 -0.00001 0.00005 0.00103 0.00112 0.00099 0.00111 0.00120 0.00107 -0.00120 -0.00115 -0.00142 -0.00137 -0.00108 -0.00104 0.00044 0.00044 0.00049 0.00039 0.00039 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00013 0.00006 0.00003 -0.00007 0.00002 0.00004 -0.00004 0.00002 0.00003 -0.00012 0.00011 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00006 0.00006 0.00001 -0.00012 0.00006 0.00003 -0.00007 0.00001 0.00013 -0.00006 0.00003 0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00006 0.00005 -0.00001 0.00003 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00006 0.00002 -0.00001 -0.00010 0.00003 0.00103 0.00113 -0.00006 -0.00002 -0.00005 -0.00037 -0.00040 -0.00007 -0.00006 -0.00005 0.00010 -0.00006 0.00069 0.00067 0.00059 -0.00001 -0.00010 0.00027 0.00018 -0.00012 -0.00010 -0.00039 -0.00037 0.00003 -0.00004 0.00013 0.00006 -0.00004 0.00008 -0.00013 -0.00001 -0.00004 -0.00001 -0.00015 -0.00012 -0.00015 0.00001 -0.00005 0.00012 0.00002 0.00009 -0.00001 0.00006 0.00016 0.00005 0.00000 -0.00011 0.00088 0.00101 0.00082 0.00086 0.00099 0.00080 -0.00088 -0.00100 -0.00094 -0.00106 -0.00083 -0.00095 0.00027 0.00022 0.00022 0.00039 0.00034 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">0.00003 -0.00006 -0.00014 0.00001 0.00009 0.00011 -0.00009 0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00008 -0.00006 0.00000 0.00000 0.00015 -0.00002 -0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00023 0.00032 -0.00021 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00004 -0.00017 0.00013 0.00004 0.00019 -0.00012 -0.00008 -0.00020 0.00015 0.00006 0.00003 0.00006 -0.00009 -0.00008 -0.00002 0.00010 0.00004 0.00015 -0.00019 -0.00040 -0.00005 0.00003 0.00006 0.00014 0.00029 -0.00015 0.00004 0.00011 0.00000 0.00010 0.00002 -0.00013 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00008 0.00004 0.00013 -0.00009 0.00000 0.00002 -0.00003 -0.00006 0.00007 -0.00005 0.00005 0.00246 0.00275 0.00056 0.00065 0.00059 -0.00113 -0.00129 -0.00095 -0.00106 -0.00103 -0.00049 -0.00061 0.00112 0.00104 0.00103 0.00056 0.00046 0.00072 0.00062 -0.00028 -0.00035 -0.00044 -0.00050 0.00002 -0.00002 0.00012 0.00008 -0.00009 -0.00004 -0.00018 -0.00013 -0.00022 -0.00005 -0.00051 -0.00034 -0.00015 -0.00002 0.00014 0.00026 0.00030 0.00034 0.00015 0.00018 0.00009 0.00004 -0.00001 -0.00006 0.00191 0.00213 0.00181 0.00197 0.00219 0.00187 -0.00208 -0.00215 -0.00236 -0.00243 -0.00191 -0.00198 0.00071 0.00066 0.00071 0.00078 0.00073 0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.67957 2.80571 2.67316 2.79871 2.65928 2.79684 2.39571 2.39525 2.69005 2.60994 1.95764 2.68000 2.68041 2.68912 2.69002 2.66187 2.66456 2.06070 2.06945 2.93184 2.89000 2.10067 2.08308 2.86440 2.08778 2.08067 2.08935 2.09316 2.07961 2.08966 2.08744 2.08008 2.09133 2.09245 2.08010 2.08314 1.97623 2.00707 2.03968 2.23640 2.04637 1.99908 2.14843 2.03904 2.09556 2.11582 2.09760 2.06974 2.10676 2.05012 2.12389 2.14852 2.03604 2.09560 2.07669 2.11344 2.09305 2.10351 2.11906 2.06052 2.19592 2.07766 2.00892 2.07695 1.86046 1.86215 1.86488 1.93507 1.85113 2.12633 2.11754 2.03927 1.92478 1.84288 1.92021 1.92795 1.92451 1.92205 1.91006 1.92912 1.93630 1.90383 1.86149 1.92157 1.93657 1.83780 1.91908 1.93059 1.92153 1.91673 1.92001 1.83203 1.93567 1.91658 1.92287 1.93488 1.25162 -1.88215 -1.03661 -3.11956 1.09006 1.12113 -2.09380 -1.02159 -3.11096 1.10839 -0.95328 2.27194 -1.10703 3.11526 1.02467 -0.01639 -3.13963 -3.09887 0.06108 0.00357 3.10476 3.08738 -0.09461 3.13861 0.00188 -0.02190 3.12455 -3.12804 -0.00142 0.03131 -3.12524 -0.01558 -3.08069 3.11831 0.05320 0.03551 3.09073 -3.09847 -0.04325 -3.08822 0.04857 -0.02073 3.11606 3.06259 -0.06453 0.00194 -3.12518 -2.64574 1.53026 -0.44202 0.53333 -1.57385 2.73705 -0.62838 2.52352 1.47656 -1.65472 -2.79701 0.35489 1.93270 -0.16440 -2.30113 -1.21914 2.96694 0.83021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000007 0.009772 0.002187</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">-1.044400e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 12 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 16 9 18 10 19 13 15 7 13 22 11 12 9 10 11 12 20 21 14 15 23 24 17 28 29 30 25 26 27 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4179 1.4847 1.4146 1.481 1.4072 1.48 1.2678 1.2675 1.4235 1.3811 1.0359 1.4182 1.4184 1.423 1.4235 1.4086 1.4101 1.0905 1.0951 1.5514 1.5293 1.1116 1.1023 1.5158 1.1048 1.101 1.1056 1.1077 1.1005 1.1058 1.1046 1.1007 1.1067 1.1073 1.1007 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">8 9 10 7 7 13 6 6 11 1 1 9 2 2 8 3 3 8 7 7 9 7 7 10 4 4 6 13 13 13 15 15 23 5 5 14 1 1 1 28 28 29 15 15 15 25 25 26 2 2 2 31 31 32 3 3 3 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">16 18 19 13 22 22 11 12 12 9 10 10 8 11 11 8 12 12 9 20 20 10 21 21 6 14 14 15 23 24 23 24 24 14 17 17 28 29 30 29 30 30 25 26 27 26 27 27 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">113.2428 114.9785 116.8773 128.1376 117.2481 114.5377 123.0983 116.8287 120.0646 121.2374 120.1764 118.5848 120.6975 117.4701 121.6948 123.1131 116.6477 120.0654 118.9835 121.0877 119.9282 120.527 121.4139 118.0538 125.8145 119.0328 115.1135 119.0231 106.599 106.6919 106.8462 110.8636 106.0453 121.8383 121.3242 116.8348 110.2819 105.5839 110.0187 110.4707 110.2656 110.1257 109.4369 110.5307 110.9442 109.0797 106.6554 110.0987 110.9569 105.303 109.9532 110.6072 110.1007 109.8208 110.0073 104.969 110.9091 109.8082 110.1752 110.8575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">16 16 8 8 8 18 18 9 9 9 19 19 10 10 10 13 13 22 22 7 7 22 22 6 6 12 12 6 6 11 11 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 4 4 4 6 6 6 13 13 23 23 24 24 5 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">8 8 16 16 16 9 9 18 18 18 10 10 19 19 19 7 7 7 7 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">9 10 28 29 30 8 11 31 32 33 8 12 34 35 36 11 12 11 12 4 14 4 14 9 20 9 20 10 21 10 21 2 11 2 11 3 12 3 12 7 20 7 20 7 21 7 21 15 23 24 15 23 24 5 17 5 17 5 17 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">71.5715 -107.9971 -59.4252 -178.7752 62.4219 64.3008 -119.8916 -58.4786 -178.1842 63.565 -54.5907 130.2075 -63.4919 178.4311 58.6506 -0.9712 -179.914 -177.593 3.4641 0.2207 177.9094 176.9193 -5.392 179.8284 0.1091 -1.2616 179.0191 -179.2185 -0.0789 1.8048 -179.0557 -0.8799 -176.5078 178.6954 3.0675 2.0429 177.0871 -177.5371 -2.4928 -176.959 2.7636 -1.1959 178.5267 175.4682 -3.6997 0.1117 -179.0562 -151.6987 87.5557 -25.4294 30.4449 -90.3008 156.7142 -35.8843 144.7101 84.7362 -94.6694 -160.1471 20.4473 110.695 -9.4573 -131.8855 -69.8961 169.9515</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-3.663906"
                                 y3="-0.026283"
                                 z3="-0.376366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.038411"
                                 y3="2.376027"
                                 z3="-0.043021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.196492"
                                 y3="-2.567945"
                                 z3="-0.116665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.516166"
                                 y3="1.896993"
                                 z3="0.576806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.12162"
                                 y3="-1.864235"
                                 z3="-0.060298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.89306"
                                 y3="-0.332642"
                                 z3="0.5329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.487821"
                                 y3="-0.197763"
                                 z3="0.3170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.293965"
                                 y3="-0.078789"
                                 z3="-0.129354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.53396"
                                 y3="1.098061"
                                 z3="0.057703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.633965"
                                 y3="-1.3252"
                                 z3="-0.029037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.15034"
                                 y3="1.049283"
                                 z3="0.267068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.247712"
                                 y3="-1.390264"
                                 z3="0.189587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.813044"
                                 y3="0.722687"
                                 z3="0.647797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.249102"
                                 y3="0.298513"
                                 z3="0.927768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.777364"
                                 y3="-0.858311"
                                 z3="0.105369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.961218"
                                 y3="0.34375"
                                 z3="-1.756167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.152132"
                                 y3="-0.688215"
                                 z3="-0.454769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.286021"
                                 y3="2.647088"
                                 z3="0.65247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.640878"
                                 y3="-2.679769"
                                 z3="-0.216573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.405192"
                                 y3="1.986331"
                                 z3="0.384997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.222638"
                                 y3="-2.369141"
                                 z3="0.250405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.261207"
                                 y3="-1.304761"
                                 z3="0.52451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.33474"
                                 y3="0.037487"
                                 z3="2.008684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.885304"
                                 y3="1.207059"
                                 z3="0.813986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.181743"
                                 y3="0.105866"
                                 z3="-1.217143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.501674"
                                 y3="-1.612402"
                                 z3="-0.944447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.89248"
                                 y3="-0.425143"
                                 z3="0.312732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.553959"
                                 y3="1.33712"
                                 z3="-1.971586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.054729"
                                 y3="0.344935"
                                 z3="-1.767437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.549892"
                                 y3="-0.401684"
                                 z3="-2.440809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.046291"
                                 y3="1.887109"
                                 z3="0.439085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.563604"
                                 y3="3.626621"
                                 z3="0.248578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.073844"
                                 y3="2.701959"
                                 z3="1.724366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.132261"
                                 y3="-2.057687"
                                 z3="0.540194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.794375"
                                 y3="-3.748857"
                                 z3="-0.03073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.956964"
                                 y3="-2.3909"
                                 z3="-1.222104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C13H17NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.14279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO5/c1-8(15)5-12(16)14-9-6-10(17-2)13(19-4)11(7-9)18-3/h6-7,14H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,16,14,11,12,15,7,9,10,13,8,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOO1O1NC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s7s9;s7s10;s4s6;s13;s5s14;s1;s15;s2;s3;s11;s12;s6;s14;s14;s17;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.919665 0.000000 2.946319 4.947047 0.000000 6.542233 4.621453 6.528837 0.000000 8.005772 7.478376 6.357431 4.138867 0.000000 5.639192 4.808850 4.705630 2.315483 2.768418 0.000000 4.212719 3.624342 3.607127 2.927402 4.015467 1.428111 0.000000 1.393022 2.469592 2.491096 5.247832 6.659754 4.246669 2.819879 0.000000 2.447291 1.377611 3.729471 4.160683 6.385508 3.743954 2.415366 1.413356 0.000000 2.434848 3.723285 1.366942 5.288966 5.780856 3.706865 2.427516 1.413932 2.426874 0.000000 3.730415 2.328351 4.173527 2.815103 5.181254 2.481102 1.401737 2.454552 1.400220 2.815491 0.000000 3.721710 4.176800 2.297491 4.312194 4.402062 2.412329 1.406877 2.451294 2.804209 1.404894 2.442719 0.000000 6.600057 5.171787 6.042194 1.213330 2.984281 1.404739 2.522562 5.227606 4.402904 4.942452 3.005539 3.747365 0.000000 8.026329 6.692631 7.131136 2.383565 2.381177 2.470873 3.842728 6.638644 5.902550 6.177572 4.511682 4.859858 1.523342 0.000000 8.495845 7.545711 7.183788 3.595409 1.212159 2.962823 4.345261 7.118036 6.607759 6.429711 5.286523 5.053856 2.579212 1.514478 0.000000 1.459167 3.280580 3.778914 7.057750 8.548885 6.322176 4.938138 2.367444 3.122610 3.344320 4.371962 4.536837 7.198143 8.637992 9.015158 0.000000 9.838643 8.754662 8.564299 4.579050 2.379414 4.386527 5.737647 8.474305 7.907555 7.823701 6.577317 6.470400 3.788906 2.550797 1.494214 10.248826 0.000000 2.889327 1.453861 5.382863 5.850961 8.702483 5.976284 4.737890 3.004302 2.413079 4.355779 3.540340 5.074031 6.395462 7.897447 8.809388 3.400410 10.071194 0.000000 2.658393 5.306514 1.452149 7.712677 7.806785 6.057655 4.846773 2.930338 4.334320 2.428524 5.130652 3.652583 7.346901 8.510668 8.619058 3.408025 9.996303 5.408934 0.000000 4.603026 2.511226 5.268952 2.121552 5.370008 2.759214 2.186714 3.437256 2.157882 3.910987 1.095711 3.444686 2.731961 4.233081 5.223607 5.133049 6.394194 3.759414 6.205244 0.000000 4.581162 5.264510 2.454884 4.854555 3.943796 2.649045 2.188524 3.423919 3.891563 2.148226 3.438752 1.087717 4.053088 4.877254 4.800955 5.375013 6.203361 6.134729 3.904013 4.361373 0.000000 6.128054 5.688322 4.677373 3.212315 2.028829 1.039528 2.100810 4.762367 4.516055 3.934361 3.379846 2.532619 2.104820 2.585504 2.589603 6.829176 4.059361 6.812138 6.105281 3.780945 2.315988 0.000000 8.346908 7.091919 7.345909 2.969048 2.818271 2.876932 4.209029 6.965950 6.274774 6.452493 4.916594 5.132880 2.153386 1.115279 2.149646 9.115417 3.146134 8.168558 8.714685 4.677147 5.078660 2.881656 0.000000 8.719350 7.073809 8.078899 2.478927 3.283357 3.376864 4.643100 7.354264 6.464580 7.044423 5.067714 5.786520 2.134595 1.114969 2.186216 9.252672 2.608957 8.298815 9.426837 4.567570 5.903159 3.644025 1.760205 0.000000 9.882367 8.608317 8.863134 4.456775 3.076312 4.652713 5.904789 8.547222 7.883004 8.033980 6.571772 6.749458 3.899564 2.893589 2.156607 10.160059 1.101206 9.979570 10.258888 6.282638 6.617423 4.515952 3.717803 2.649314 0.000000 10.304247 9.468537 8.789561 5.523978 2.551430 5.005963 6.305464 8.965468 8.539457 8.192013 7.266473 6.847597 4.646921 3.497265 2.154997 10.675089 1.102763 10.793163 10.224502 7.203152 6.436351 4.498226 4.017302 3.695145 1.768944 0.000000 10.586370 9.366639 9.348016 4.961267 3.144488 5.005120 6.408695 9.203596 8.566801 8.580628 7.195647 7.206175 4.251068 2.808807 2.168951 11.075843 1.098353 10.637477 10.784949 6.921368 6.947647 4.718821 3.103597 2.635165 1.768512 1.772798 0.000000 2.101353 2.663752 4.531333 6.607131 8.533241 6.223389 4.891776 2.643142 2.873249 3.814161 4.083999 4.800058 6.912121 8.388845 8.862539 1.095011 10.030499 2.945077 4.384407 4.652938 5.739016 6.857564 8.931023 8.888053 9.842208 10.529504 10.837517 0.000000 2.001817 4.024565 4.402208 8.076064 9.591670 7.349995 5.946365 3.238005 4.036601 4.184855 5.356150 5.472501 8.238805 9.686463 10.080935 1.093570 11.330676 3.779443 3.681438 6.094087 6.268054 7.842030 10.125006 10.305885 11.252479 11.749848 12.151375 1.810640 0.000000 2.101392 3.968582 3.453408 7.154507 8.164434 6.202696 4.893896 2.650366 3.543413 3.215634 4.582015 4.335974 7.161749 8.524195 8.719789 1.092518 9.907357 4.351208 3.185149 5.415763 5.034432 6.586162 9.064121 9.183370 9.821389 10.234203 10.799337 1.801007 1.809808 0.000000 2.114769 2.122039 4.855731 6.563909 9.002041 6.341292 4.991970 2.694165 2.660800 4.044426 3.988731 5.023209 6.960597 8.460260 9.246923 2.684833 10.556472 1.095952 4.631482 4.452917 6.031171 7.069644 8.725046 8.965289 10.513258 11.199121 11.181198 2.521153 2.874715 3.711977 0.000000 3.707334 1.993798 6.354136 6.329530 9.450268 6.747724 5.571772 3.935083 3.248000 5.321758 4.277077 6.013963 7.018109 8.519154 9.471371 3.867084 10.654015 1.095293 6.323993 4.296569 7.091177 7.636956 8.852327 8.806703 10.464982 11.409667 11.213857 3.189206 4.130040 4.843576 1.815264 0.000000 3.493501 2.074129 5.650755 5.763079 8.706886 5.941257 4.803595 3.431770 2.778758 4.622303 3.660865 5.204696 6.303330 7.748333 8.771439 4.296824 10.067797 1.094071 5.749067 3.796014 6.225384 6.779102 7.878284 8.149328 10.052764 10.836366 10.540355 3.969050 4.655336 5.216120 1.805985 1.809092 0.000000 2.277288 4.937830 2.106900 7.735788 8.277957 6.267402 4.985408 2.782744 4.116152 2.664966 5.058019 3.957032 7.481933 8.714880 9.000500 3.327075 10.422770 4.781593 1.095965 6.080020 4.375629 6.437669 8.845130 9.594269 10.684001 10.746302 11.147280 4.262416 3.456689 3.459462 3.947028 5.720120 5.017643 0.000000 3.740861 6.371638 1.988760 8.489267 8.137300 6.658462 5.573902 3.966151 5.348823 3.246766 6.032398 4.265011 8.007065 9.055244 9.047015 4.444592 10.415390 6.452387 1.095923 7.120504 4.256647 6.553775 9.196636 10.030527 10.760548 10.554996 11.197049 5.449026 4.622097 4.131806 5.661122 7.384372 6.724028 1.816639 0.000000 2.528353 5.272066 2.086289 7.970164 8.178673 6.445095 5.189875 3.050496 4.436407 2.820541 5.342554 4.093006 7.682705 8.899124 8.966577 2.786315 10.280163 5.417150 1.092908 6.385243 4.431459 6.549504 9.224284 9.760977 10.441611 10.491247 11.132401 3.823908 2.997877 2.368107 4.590086 6.207109 5.949689 1.802069 1.813796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6995588 0.1782717 0.1485571</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-14.02699 -10.01199 -10.00857 -9.95917 -9.95201 -9.94677 -9.94311 -9.94273 -9.93436 -9.92822 -9.92269 -9.91081 -9.88890 -9.87851 -1.00640 -0.98671 -0.98133 -0.97192 -0.95729 -0.85298 -0.76833 -0.72894 -0.69134 -0.68955 -0.66850 -0.64894 -0.61751 -0.61339 -0.56336 -0.54674 -0.51606 -0.51080 -0.48389 -0.46772 -0.45862 -0.45184 -0.44130 -0.43143 -0.42620 -0.41985 -0.41273 -0.40815 -0.40182 -0.39916 -0.38827 -0.38749 -0.37740 -0.36874 -0.36301 -0.35641 -0.35419 -0.34341 -0.33725 -0.33317 -0.32777 -0.30425 -0.29917 -0.29029 -0.28188 -0.26393 -0.22955 -0.22376 -0.21399 -0.20815 -0.18106 -0.17683</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.07607 -0.03906 -0.01737 0.00897 0.03133 0.06351 0.06823 0.07529 0.08860 0.09455 0.10211 0.11098 0.11599 0.12018 0.13000 0.13190 0.14239 0.14667 0.14892 0.15584 0.15773 0.16743 0.18032 0.18344 0.18495 0.18786 0.19238 0.20007 0.20443 0.21239 0.21538 0.21871 0.22779 0.23361 0.23468 0.24081 0.25540 0.25859 0.26430 0.27333 0.28214 0.28540 0.29774 0.30324 0.30570 0.31086 0.31275 0.31860 0.32648 0.33224 0.34261 0.35138 0.35372 0.36695 0.37912 0.38843 0.39000 0.40339 0.40804 0.41115 0.42511 0.43196 0.44556 0.45051 0.45308 0.45790 0.46382 0.48175 0.50956 0.52184 0.53260 0.53715 0.55482 0.57162 0.57529 0.58196 0.60619 0.61555 0.63627 0.64254 0.65562 0.67817 0.69980 0.71252 0.73543 0.75894 0.78210 0.78941 0.80394 0.80652 0.81210 0.82238 0.84437 0.87249 0.87588 0.88957 0.89752 0.91014 0.91696 0.93603 0.93763 0.94930 0.97195 0.99473 1.00404 1.01610 1.04176 1.04520 1.05637 1.07750 1.09108 1.09788 1.10395 1.11556 1.11764 1.13420 1.13930 1.14931 1.16014 1.18030 1.20449 1.21083 1.24508 1.25102 1.29573 1.32860 1.35605 1.40602 1.46680 1.62048 1.69346 1.72906 1.80627 1.84154 22.29225 22.37922 22.47692 22.52436 22.54315 22.55105 22.58330 22.60222 22.61212 22.63173 22.68246 22.73251 22.81293 31.52147 41.50606 41.54564 41.55551 41.58421 41.59689</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="O"
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                                 y3="2.073111"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.98577"
                                 y3="-1.913478"
                                 z3="0.040736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.872528"
                                 y3="-0.184188"
                                 z3="0.369445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.470928"
                                 y3="-0.084286"
                                 z3="0.141547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.32762"
                                 y3="-0.055045"
                                 z3="-0.362319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.614981"
                                 y3="1.148941"
                                 z3="-0.1023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.620155"
                                 y3="-1.289335"
                                 z3="-0.313539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.226786"
                                 y3="1.150423"
                                 z3="0.136352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.232289"
                                 y3="-1.298717"
                                 z3="-0.064537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.774611"
                                 y3="0.836661"
                                 z3="0.596506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.233605"
                                 y3="0.379652"
                                 z3="0.859686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.738039"
                                 y3="-0.90646"
                                 z3="0.203695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.000806"
                                 y3="0.502123"
                                 z3="-2.025655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.189455"
                                 y3="-0.928215"
                                 z3="-0.232789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.335724"
                                 y3="2.60318"
                                 z3="0.840179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.435875"
                                 y3="-2.880579"
                                 z3="0.160315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.294602"
                                 y3="2.09253"
                                 z3="0.308777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.281784"
                                 y3="-2.26555"
                                 z3="-0.049743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.29575"
                                 y3="-1.128191"
                                 z3="0.31539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.329321"
                                 y3="0.239896"
                                 z3="1.958348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.883595"
                                 y3="1.232237"
                                 z3="0.603227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.324166"
                                 y3="-0.25066"
                                 z3="-1.098622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.490108"
                                 y3="-1.946394"
                                 z3="-0.522585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.849448"
                                 y3="-0.551215"
                                 z3="0.570375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.627146"
                                 y3="1.538188"
                                 z3="-2.112266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.09712"
                                 y3="0.478619"
                                 z3="-2.1248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.535238"
                                 y3="-0.138636"
                                 z3="-2.797083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.117273"
                                 y3="1.828167"
                                 z3="0.746568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.751274"
                                 y3="3.600083"
                                 z3="0.627741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.903277"
                                 y3="2.586155"
                                 z3="1.858727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.194421"
                                 y3="-2.972977"
                                 z3="1.237002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.748976"
                                 y3="-3.858208"
                                 z3="-0.23698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.224855"
                                 y3="-2.125336"
                                 z3="0.011067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H17NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.14279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO5/c1-8(15)5-12(16)14-9-6-10(17-2)13(19-4)11(7-9)18-3/h6-7,14H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,16,14,11,12,15,7,9,10,13,8,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOO1O1NC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s7s9;s7s10;s4s6;s13;s5s14;s1;s15;s2;s3;s11;s12;s6;s14;s14;s17;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.880618 0.000000 2.905686 4.952006 0.000000 6.690164 4.846123 6.707748 0.000000 7.953971 7.600917 6.267252 4.297693 0.000000 5.681878 4.910953 4.814476 2.358806 2.750324 0.000000 4.260765 3.711826 3.710118 3.003468 3.963612 1.423517 0.000000 1.417949 2.466105 2.488996 5.370241 6.593567 4.265372 2.843696 0.000000 2.475566 1.414648 3.761423 4.282145 6.384926 3.763309 2.435431 1.423041 0.000000 2.462954 3.751059 1.407180 5.402962 5.651678 3.726480 2.455987 1.423502 2.447414 0.000000 3.769313 2.413214 4.249230 2.922259 5.209823 2.498527 1.418216 2.472919 1.408560 2.845399 0.000000 3.749733 4.225086 2.397553 4.396879 4.263923 2.420903 1.418389 2.454751 2.811457 1.410057 2.457371 0.000000 6.666345 5.334429 6.139803 1.267804 3.055985 1.381102 2.522318 5.267565 4.455824 4.966086 3.052634 3.746767 0.000000 8.101878 6.885366 7.226764 2.433757 2.447559 2.476476 3.858588 6.688193 5.976887 6.199070 4.583927 4.859559 1.551381 0.000000 8.538621 7.756522 7.188174 3.753347 1.267497 2.959781 4.346041 7.139245 6.684248 6.390677 5.374457 4.992993 2.654773 1.529334 0.000000 1.484747 3.174048 3.794066 7.200648 8.595958 6.379935 5.003703 2.424185 3.132065 3.436300 4.397475 4.614187 7.272820 8.726151 9.128062 0.000000 9.950055 9.089478 8.566421 4.837459 2.429359 4.421778 5.792572 8.562696 8.077179 7.818372 6.754639 6.434623 3.932388 2.594103 1.515783 10.445173 0.000000 3.067357 1.481005 5.448170 5.861753 8.639652 5.925952 4.711811 3.086817 2.442138 4.407484 3.503052 5.067013 6.365231 7.889182 8.826570 3.615215 10.215236 0.000000 2.974883 5.420533 1.479964 7.745634 7.485346 5.957635 4.804448 3.079776 4.429634 2.460374 5.152456 3.579918 7.251088 8.362963 8.409038 4.066975 9.829204 5.526650 0.000000 4.642078 2.624087 5.339554 2.229879 5.453867 2.770735 2.190338 3.455212 2.169297 3.935807 1.090477 3.452177 2.794717 4.330496 5.361820 5.140962 6.645862 3.704378 6.218546 0.000000 4.614297 5.320059 2.573735 4.921671 3.721781 2.652971 2.197790 3.434098 3.906306 2.154056 3.458634 1.095106 4.031816 4.841595 4.665787 5.468530 6.059913 6.130487 3.774040 4.372821 0.000000 6.184325 5.789711 4.814629 3.224708 1.883687 1.035944 2.109487 4.794422 4.544624 3.969361 3.404016 2.562110 2.041807 2.514981 2.454876 6.912672 3.937185 6.775842 5.995535 3.791791 2.341574 0.000000 8.464573 7.259982 7.556370 2.904189 2.903839 2.956398 4.277038 7.056015 6.356678 6.549525 4.990675 5.221846 2.151247 1.111644 2.135413 9.237535 3.102526 8.098662 8.559705 4.736274 5.166454 2.950658 0.000000 8.781199 7.286940 8.126417 2.529080 3.319338 3.335781 4.627960 7.388572 6.537293 7.035449 5.132316 5.746643 2.145772 1.102343 2.180558 9.293905 2.659275 8.336237 9.291126 4.678212 5.817005 3.514458 1.768704 0.000000 10.046330 9.040270 8.854605 4.803809 3.087264 4.687934 5.985491 8.685264 8.122906 8.050307 6.811987 6.719737 4.081062 2.933038 2.154508 10.393802 1.107653 10.257526 10.186256 6.620193 6.455255 4.358627 3.683086 2.677782 0.000000 10.379057 9.784489 8.727742 5.783798 2.567124 5.022264 6.335539 9.019713 8.686208 8.139521 7.425708 6.769041 4.775215 3.523205 2.163028 10.877212 1.100483 10.913420 9.993208 7.442336 6.234479 4.354802 3.950177 3.735242 1.798575 0.000000 10.645727 9.611743 9.354513 5.081449 3.215110 4.994479 6.409949 9.237677 8.659652 8.547532 7.290887 7.149327 4.304786 2.791568 2.172257 11.206110 1.105800 10.665868 10.553766 7.072753 6.815989 4.597183 2.983852 2.654497 1.775332 1.808373 0.000000 2.135938 2.526694 4.562020 6.739442 8.631680 6.274701 4.950384 2.699902 2.870590 3.906189 4.095008 4.875066 6.986564 8.483283 9.017555 1.104786 10.294718 3.152153 4.972596 4.642073 5.831137 6.934247 9.031103 8.938692 10.161499 10.817958 11.014590 0.000000 2.072467 3.942768 4.433543 8.241138 9.639013 7.432130 6.037909 3.325848 4.082295 4.300652 5.411495 5.574063 8.336537 9.796906 10.201504 1.101039 11.530206 4.050602 4.389271 6.131694 6.385055 7.949270 10.275547 10.374235 11.490460 11.946198 12.290037 1.812089 0.000000 2.133265 3.871418 3.502236 7.290727 8.232183 6.266809 4.968688 2.719081 3.550647 3.340604 4.605710 4.440953 7.230618 8.602063 8.834100 1.105634 10.088046 4.559280 4.034146 5.412221 5.161520 6.683347 9.198298 9.182491 10.005257 10.437858 10.924820 1.813604 1.808990 0.000000 2.380096 2.140997 4.942026 6.621348 8.953067 6.330048 5.007506 2.824708 2.728258 4.132583 3.995946 5.052563 6.964458 8.476328 9.283827 3.075252 10.713796 1.104639 4.793776 4.441417 6.061711 7.074802 8.679629 9.021713 10.805087 11.330251 11.223256 2.915003 3.320563 4.094452 0.000000 3.864165 2.065308 6.437724 6.433902 9.518707 6.783404 5.624762 4.045611 3.332387 5.416095 4.320221 6.071305 7.086936 8.612970 9.620664 4.086579 10.957376 1.100739 6.505147 4.329384 7.150538 7.682489 8.851970 8.953673 10.923509 11.703528 11.384721 3.431393 4.373937 5.074850 1.813218 0.000000 3.735151 2.129963 5.718960 5.560265 8.426788 5.718485 4.633057 3.498623 2.751530 4.624344 3.491634 5.091694 6.073907 7.536698 8.563131 4.542706 9.970106 1.106680 5.749212 3.587818 6.109494 6.573290 7.604297 8.002797 10.096492 10.698146 10.325628 4.170252 5.012299 5.431429 1.812520 1.806232 0.000000 3.539701 5.632288 2.130200 7.630531 7.355865 5.848417 4.793678 3.438532 4.612870 2.777975 5.198146 3.642991 7.110058 8.158312 8.262091 4.834409 9.715888 5.592045 1.107290 6.220469 3.773615 5.864690 8.212770 9.129066 10.172004 9.896471 10.353195 5.635198 5.180298 4.942013 4.913569 6.624681 5.601362 0.000000 3.845053 6.433975 2.059974 8.659925 7.980313 6.742958 5.673920 4.062021 5.444595 3.337192 6.134459 4.352909 8.080451 9.104050 8.996468 4.719668 10.361336 6.563581 1.100743 7.215238 4.338046 6.655585 9.320558 10.056832 10.734292 10.419954 11.131695 5.714248 4.918275 4.520512 5.782549 7.508253 6.829130 1.806596 0.000000 2.255844 4.935949 2.137736 7.952175 8.213411 6.408944 5.121844 2.832847 4.188697 2.754765 5.170188 4.077940 7.622905 8.862316 9.047443 3.331963 10.485724 4.882299 1.102341 6.189063 4.509229 6.603423 9.086261 9.725626 10.771614 10.729736 11.199592 4.276354 3.478988 3.508312 4.022775 5.777974 5.230541 1.811962 1.814066 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6544145 0.1770111 0.1466104</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= 215 216 216 217 217 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 11026 NPrTT= 56395 LenC2= 9403 LenP2D= 29819.</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= 224 RedAO= T EigKep= 2.47D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-934.875751742796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.987918347812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112166605016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.089251219519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101332871707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.232585067721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.856666151799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.130524659780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.897939592060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.189144664047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058620004267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.229786073877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040641409830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.231832687291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002046613414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232051395537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218708246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232078920860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027525323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232072542160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006378700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232071947941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000594219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232073170024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001222083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232073237364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232073276549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232073278969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232073279031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232073279066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.232073279051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-935.232073279</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">9.320046015906e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.081228929268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.767470764581e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399638.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171838 IEndB=      171838 NGot=   402653184 MDV=    84948747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948747 LenY=    84898130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.02849769e-01 -3.40519096e-01 -9.45359976e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011115089 0.002037121 0.003037621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003319210 0.007521300 -0.010454207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004163191 -0.012430546 -0.001886922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015017081 0.074583574 -0.003898988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041104008 -0.066584273 -0.012086702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002446310 -0.000945292 0.000463767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015409879 -0.006079960 0.002874377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009982181 -0.002387199 0.007743538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016000544 -0.007151708 -0.000353957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017541413 0.003908622 0.004402142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003421159 0.009506650 0.000736605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002140334 0.008193720 -0.000573742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444781 -0.073925630 0.003203418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014248463 0.013271018 0.010722452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034677818 0.053110961 0.014519153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009594386 0.002117148 0.004658752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016311667 -0.006803578 -0.012344531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003009651 0.010220840 -0.002820657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233026 -0.011829196 0.005398235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003105432 -0.004478127 -0.000751300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466490 -0.003865053 0.000324649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002552889 0.010444624 -0.000295910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001917599 -0.002773036 -0.003279426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005103069 -0.006167446 -0.001787292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001686953 0.004933727 -0.000419154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002370427 -0.001569796 0.000508499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629125 0.003771143 0.005086914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001352409 0.005952706 -0.004779666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005329022 0.002127548 -0.008621128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002146673 -0.004500358 -0.008044120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003629457 -0.000708960 0.001845573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007051337 0.004261342 0.004333343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003024012 0.001470226 0.008440043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004609940 -0.001123254 0.000811431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007673773 -0.003292605 -0.001608295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007715473 -0.000816255 -0.005104519</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074583574</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015477617</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">-935.254903747297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254913245780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009498483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254912919643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000326138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254913326359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254913341232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254913346871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254913347286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254913347308</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">-935.254913347312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-935.254913347</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.309134925950e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.039563413911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.747363400652e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399638.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171838 IEndB=      171838 NGot=   402653184 MDV=    84948747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948747 LenY=    84898130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.309134925950D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9093.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T13:56:01.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.308980 -0.277597 -0.259237 -0.213569 -0.203698 -0.494147 0.616513 -0.019933 0.310799 0.303882 -0.552279 -0.695779 0.201724 -0.648270 0.275335 -0.535579 -0.798275 -0.542503 -0.506300 0.328308 0.261658 0.358259 0.267088 0.258008 0.253805 0.258693 0.249936 0.254706 0.231207 0.222399 0.264448 0.225511 0.225147 0.247458 0.224827 0.216434</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">1.13232 0.85943 0.93729 0.92425 1.03609 1.32759 1.06338 0.29049 0.44643 0.29226 1.13234 0.85941 0.94096 0.91762 1.15139 1.09721 1.17601 0.30896 0.32503 0.39433 1.13233 0.85941 0.94221 0.90750 1.11607 1.09477 1.21683 0.28165 0.31123 0.43075 1.13252 0.85918 0.97326 0.86410 1.29653 1.04053 1.03975 0.42972 0.22790 0.39136 1.13253 0.85918 0.97377 0.87758 1.21547 1.12338 1.03121 0.35489 0.29912 0.38234 1.15914 0.83108 0.82329 0.75940 0.97255 1.01897 1.13235 0.13378 0.18368 0.45869 1.17437 0.81408 0.76382 0.30612 0.80936 0.95462 0.81308 -0.11131 -0.31992 0.19415 1.17434 0.81393 0.75522 0.35909 0.75796 0.93228 0.87032 0.00362 0.09105 0.23057 1.17443 0.81385 0.76487 0.35874 0.91912 0.79195 0.82515 -0.13536 -0.04853 0.20377 1.17443 0.81390 0.76610 0.34855 0.91667 0.80348 0.81660 -0.12690 -0.01123 0.18805 1.17429 0.81398 0.74376 0.59600 0.90581 0.94347 0.79839 0.14563 0.19770 0.23665 1.17428 0.81405 0.74039 0.59660 0.90558 0.92459 0.81934 0.27751 0.16638 0.26807 1.17453 0.81417 0.78758 0.25957 0.87930 0.84997 0.75238 0.08087 0.05743 0.16274 1.17422 0.81410 0.72514 0.69950 0.88901 0.90115 0.91636 0.15717 0.13988 0.20671 1.17473 0.81393 0.79997 0.33863 0.89366 0.84317 0.68172 0.00238 0.03910 0.12976 1.17439 0.81429 0.74696 0.69643 0.95756 0.94302 0.72172 0.20101 0.18458 0.08377 1.17420 0.81429 0.72827 0.71942 0.86735 0.95256 0.92016 0.13599 0.25201 0.20207 1.17438 0.81431 0.74679 0.69518 0.82176 0.97124 0.83300 0.13206 0.20007 0.13842 1.17437 0.81431 0.74791 0.69328 0.77870 0.96028 0.88775 0.10987 0.19326 0.16566 0.50079 0.17128 0.50977 0.22873 0.47236 0.15735 0.49748 0.23145 0.50498 0.23001 0.50010 0.24854 0.50481 0.23289 0.50385 0.25139 0.50967 0.23591 0.51445 0.26083 0.51229 0.25602 0.50919 0.23941 0.51420 0.25761 0.51273 0.26522 0.51293 0.27361 0.51424 0.25808 0.50764 0.22910</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.309535 -0.303250 -0.292753 -0.254843 -0.249461 -0.472934 0.601637 0.011609 0.332002 0.310371 -0.555688 -0.686784 0.181467 -0.623231 0.282954 -0.523743 -0.766303 -0.527204 -0.525401 0.327932 0.261501 0.370285 0.271074 0.265015 0.251355 0.262306 0.244759 0.254415 0.224714 0.231691 0.251399 0.228194 0.222050 0.213461 0.227677 0.263263</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">5.56232771e-01 -4.45951313e-01 4.05908730e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4138 -1.1335 1.0317</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0852</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.3756 -122.9932 -107.7612</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9471 2.4418 -2.8620</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">31.3344 -23.2832 -8.0512 -3.9471 2.4418 -2.8620</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">117.9233 5.2005 6.1519 -64.3195 8.1793 1.7498 -14.4596 11.0550 15.9815 -3.8570</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5599.8287 -1815.8436 -436.8742 113.8195 -199.9472 178.7505 -89.2573 -277.7231 -85.1867 -1462.1798 -1152.0505 -384.5877 -40.6142 -167.1508 37.0204</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-935.2549133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.403E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.108E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">23.2963393,-17.3104743,-5.985865,-2.9345769,1.8154336,-2.127847</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H17N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5562328 -0.4459513 0.4059087</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.71091345"
                        y3="-0.03819655"
                        z3="-0.67343784">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026269 0.000040803 0.000013855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005146 -0.000012383 -0.000004456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012242 -0.000018812 -0.000010856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002040 -0.000008985 -0.000010962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003546 0.000005944 0.000008493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003244 0.000003936 0.000001661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001504 0.000002930 0.000008465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022882 -0.000033288 -0.000004835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017088 0.000009201 0.000003658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028283 0.000038706 0.000001009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009913 -0.000000770 -0.000004396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016024 -0.000014352 -0.000000739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003601 -0.000000958 -0.000002546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005930 0.000015165 0.000019626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009038 0.000000502 -0.000017229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018560 -0.000026382 0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009588 -0.000010579 0.000013839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010063 0.000003976 -0.000010900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013928 -0.000000489 -0.000005812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002936 0.000001714 -0.000003816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003445 0.000004971 0.000005124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004860 -0.000006816 -0.000003920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006077 -0.000008417 -0.000003438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001183 -0.000005477 -0.000005311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003828 -0.000007497 -0.000003206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004445 -0.000002900 0.000002529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001907 -0.000001429 -0.000005652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003386 -0.000001215 -0.000002002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000060 0.000003840 -0.000003749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003899 -0.000002704 0.000001047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002486 0.000005880 -0.000005275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004808 0.000004113 -0.000003934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001907 0.000004119 -0.000004754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008184 0.000013350 0.000009631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008090 0.000001493 0.000010366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005304 0.000002811 0.000016974</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26752768"
                        y3="2.40248558"
                        z3="-0.16582982"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.21773134"
                        y3="-2.5298883"
                        z3="-0.60351397"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.49877644"
                        y3="2.07311142"
                        z3="0.64581609"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.98577018"
                        y3="-1.9134776"
                        z3="0.04073625"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.87252812"
                        y3="-0.18418774"
                        z3="0.36944477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47092791"
                        y3="-0.08428581"
                        z3="0.14154694"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32761977"
                        y3="-0.05504462"
                        z3="-0.36231893"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61498081"
                        y3="1.14894062"
                        z3="-0.10229965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.62015492"
                        y3="-1.28933465"
                        z3="-0.31353916"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22678602"
                        y3="1.15042294"
                        z3="0.13635175"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.23228911"
                        y3="-1.29871666"
                        z3="-0.06453748"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.77461123"
                        y3="0.83666066"
                        z3="0.5965055"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.23360459"
                        y3="0.37965201"
                        z3="0.859686"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.73803933"
                        y3="-0.90645982"
                        z3="0.20369504"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.00080573"
                        y3="0.50212322"
                        z3="-2.02565505"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.18945496"
                        y3="-0.92821487"
                        z3="-0.23278901"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.33572434"
                        y3="2.60318043"
                        z3="0.8401793"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43587548"
                        y3="-2.88057906"
                        z3="0.16031546"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.29460172"
                        y3="2.09252958"
                        z3="0.30877707"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.28178395"
                        y3="-2.26555043"
                        z3="-0.04974336"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.29574994"
                        y3="-1.12819102"
                        z3="0.31539002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.32932067"
                        y3="0.239896"
                        z3="1.95834832"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.88359534"
                        y3="1.23223667"
                        z3="0.60322661"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.32416637"
                        y3="-0.25065954"
                        z3="-1.09862217"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.49010828"
                        y3="-1.94639421"
                        z3="-0.52258515"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.84944845"
                        y3="-0.55121458"
                        z3="0.57037471"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.62714576"
                        y3="1.53818764"
                        z3="-2.1122657"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.09711983"
                        y3="0.4786187"
                        z3="-2.12480023"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.53523751"
                        y3="-0.13863564"
                        z3="-2.79708273"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.11727275"
                        y3="1.82816711"
                        z3="0.74656782"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.75127399"
                        y3="3.60008278"
                        z3="0.62774123"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.90327712"
                        y3="2.58615498"
                        z3="1.85872684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.19442142"
                        y3="-2.97297692"
                        z3="1.23700224"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.74897587"
                        y3="-3.85820845"
                        z3="-0.23697988"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.22485458"
                        y3="-2.12533589"
                        z3="0.01106717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.14279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO5/c1-8(15)5-12(16)14-9-6-10(17-2)13(19-4)11(7-9)18-3/h6-7,14H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,16,14,11,12,15,7,9,10,13,8,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOO1O1NC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s7s9;s7s10;s4s6;s13;s5s14;s1;s15;s2;s3;s11;s12;s6;s14;s14;s17;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294493</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17NO5)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.71091"
                        y3="-0.0382"
                        z3="-0.67344"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26753"
                        y3="2.40249"
                        z3="-0.16583"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.21773"
                        y3="-2.52989"
                        z3="-0.60351"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.49878"
                        y3="2.07311"
                        z3="0.64582"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.98577"
                        y3="-1.91348"
                        z3="0.04074"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.87253"
                        y3="-0.18419"
                        z3="0.36945"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47093"
                        y3="-0.08429"
                        z3="0.14155"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32762"
                        y3="-0.05505"
                        z3="-0.36232"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61498"
                        y3="1.14894"
                        z3="-0.1023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.62016"
                        y3="-1.28934"
                        z3="-0.31354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22679"
                        y3="1.15042"
                        z3="0.13635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.23229"
                        y3="-1.29872"
                        z3="-0.06454"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.77461"
                        y3="0.83666"
                        z3="0.59651"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2336"
                        y3="0.37965"
                        z3="0.85969"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.73804"
                        y3="-0.90646"
                        z3="0.2037"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.00081"
                        y3="0.50212"
                        z3="-2.02565"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.18945"
                        y3="-0.92822"
                        z3="-0.23279"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.33572"
                        y3="2.60318"
                        z3="0.84018"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43588"
                        y3="-2.88058"
                        z3="0.16032"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2946"
                        y3="2.09253"
                        z3="0.30878"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.28178"
                        y3="-2.26555"
                        z3="-0.04974"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.29575"
                        y3="-1.12819"
                        z3="0.31539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.32932"
                        y3="0.2399"
                        z3="1.95835"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.8836"
                        y3="1.23224"
                        z3="0.60323"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.32417"
                        y3="-0.25066"
                        z3="-1.09862"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.49011"
                        y3="-1.94639"
                        z3="-0.52259"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.84945"
                        y3="-0.55122"
                        z3="0.57038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.62715"
                        y3="1.53819"
                        z3="-2.11227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.09712"
                        y3="0.47862"
                        z3="-2.1248"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.53524"
                        y3="-0.13864"
                        z3="-2.79708"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.11727"
                        y3="1.82817"
                        z3="0.74657"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.75127"
                        y3="3.60008"
                        z3="0.62774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.90328"
                        y3="2.58616"
                        z3="1.85873"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.19442"
                        y3="-2.97298"
                        z3="1.2370"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.74898"
                        y3="-3.85821"
                        z3="-0.23698"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.22485"
                        y3="-2.12534"
                        z3="0.01107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C13H17NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.14279999999985</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/C13H17NO5/c1-8(15)5-12(16)14-9-6-10(17-2)13(19-4)11(7-9)18-3/h6-7,14H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,16,14,11,12,15,7,9,10,13,8,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOO1O1NC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s7s9;s7s10;s4s6;s13;s5s14;s1;s15;s2;s3;s11;s12;s6;s14;s14;s17;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/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-15303.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=000294493-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">000294493</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000166 0.000046 0.063883 0.019635</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.631197e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1426.0316209020</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.710913"
                                 y3="-0.038197"
                                 z3="-0.673438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.267528"
                                 y3="2.402486"
                                 z3="-0.16583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.217731"
                                 y3="-2.529888"
                                 z3="-0.603514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.498776"
                                 y3="2.073111"
                                 z3="0.645816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.98577"
                                 y3="-1.913478"
                                 z3="0.040736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.872528"
                                 y3="-0.184188"
                                 z3="0.369445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.470928"
                                 y3="-0.084286"
                                 z3="0.141547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.32762"
                                 y3="-0.055045"
                                 z3="-0.362319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.614981"
                                 y3="1.148941"
                                 z3="-0.1023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.620155"
                                 y3="-1.289335"
                                 z3="-0.313539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.226786"
                                 y3="1.150423"
                                 z3="0.136352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.232289"
                                 y3="-1.298717"
                                 z3="-0.064537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.774611"
                                 y3="0.836661"
                                 z3="0.596506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.233605"
                                 y3="0.379652"
                                 z3="0.859686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.738039"
                                 y3="-0.90646"
                                 z3="0.203695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.000806"
                                 y3="0.502123"
                                 z3="-2.025655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.189455"
                                 y3="-0.928215"
                                 z3="-0.232789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.335724"
                                 y3="2.60318"
                                 z3="0.840179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.435875"
                                 y3="-2.880579"
                                 z3="0.160315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.294602"
                                 y3="2.09253"
                                 z3="0.308777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.281784"
                                 y3="-2.26555"
                                 z3="-0.049743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.29575"
                                 y3="-1.128191"
                                 z3="0.31539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.329321"
                                 y3="0.239896"
                                 z3="1.958348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.883595"
                                 y3="1.232237"
                                 z3="0.603227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.324166"
                                 y3="-0.25066"
                                 z3="-1.098622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.490108"
                                 y3="-1.946394"
                                 z3="-0.522585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.849448"
                                 y3="-0.551215"
                                 z3="0.570375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.627146"
                                 y3="1.538188"
                                 z3="-2.112266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.09712"
                                 y3="0.478619"
                                 z3="-2.1248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.535238"
                                 y3="-0.138636"
                                 z3="-2.797083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.117273"
                                 y3="1.828167"
                                 z3="0.746568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.751274"
                                 y3="3.600083"
                                 z3="0.627741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.903277"
                                 y3="2.586155"
                                 z3="1.858727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.194421"
                                 y3="-2.972977"
                                 z3="1.237002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.748976"
                                 y3="-3.858208"
                                 z3="-0.23698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.224855"
                                 y3="-2.125336"
                                 z3="0.011067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H17NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.14279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO5/c1-8(15)5-12(16)14-9-6-10(17-2)13(19-4)11(7-9)18-3/h6-7,14H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,16,14,11,12,15,7,9,10,13,8,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOO1O1NC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s7s9;s7s10;s4s6;s13;s5s14;s1;s15;s2;s3;s11;s12;s6;s14;s14;s17;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.880618 0.000000 2.905685 4.952006 0.000000 6.690164 4.846123 6.707747 0.000000 7.953971 7.600918 6.267252 4.297693 0.000000 5.681877 4.910954 4.814476 2.358806 2.750325 0.000000 4.260765 3.711827 3.710118 3.003467 3.963612 1.423517 0.000000 1.417949 2.466106 2.488995 5.370240 6.593567 4.265372 2.843696 0.000000 2.475566 1.414648 3.761423 4.282145 6.384926 3.763309 2.435431 1.423041 0.000000 2.462954 3.751060 1.407180 5.402962 5.651678 3.726480 2.455987 1.423502 2.447415 0.000000 3.769313 2.413214 4.249230 2.922259 5.209823 2.498527 1.418217 2.472919 1.408560 2.845399 0.000000 3.749733 4.225087 2.397553 4.396879 4.263923 2.420903 1.418389 2.454752 2.811457 1.410057 2.457371 0.000000 6.666345 5.334429 6.139803 1.267803 3.055986 1.381102 2.522318 5.267565 4.455824 4.966086 3.052634 3.746767 0.000000 8.101878 6.885366 7.226764 2.433757 2.447559 2.476477 3.858588 6.688193 5.976887 6.199071 4.583927 4.859560 1.551381 0.000000 8.538620 7.756523 7.188174 3.753347 1.267497 2.959781 4.346041 7.139245 6.684248 6.390677 5.374457 4.992993 2.654773 1.529334 0.000000 1.484747 3.174048 3.794065 7.200648 8.595958 6.379936 5.003703 2.424185 3.132065 3.436301 4.397476 4.614188 7.272821 8.726151 9.128062 0.000000 9.950055 9.089478 8.566421 4.837460 2.429359 4.421778 5.792572 8.562696 8.077179 7.818372 6.754639 6.434623 3.932388 2.594102 1.515784 10.445174 0.000000 3.067356 1.481005 5.448169 5.861752 8.639652 5.925951 4.711811 3.086816 2.442137 4.407484 3.503052 5.067013 6.365231 7.889182 8.826570 3.615215 10.215236 0.000000 2.974882 5.420533 1.479964 7.745634 7.485346 5.957634 4.804448 3.079776 4.429634 2.460373 5.152456 3.579917 7.251088 8.362963 8.409037 4.066975 9.829203 5.526650 0.000000 4.642079 2.624087 5.339554 2.229878 5.453867 2.770736 2.190339 3.455213 2.169298 3.935808 1.090478 3.452178 2.794716 4.330496 5.361820 5.140963 6.645862 3.704378 6.218546 0.000000 4.614296 5.320059 2.573735 4.921670 3.721781 2.652971 2.197790 3.434097 3.906306 2.154056 3.458634 1.095105 4.031816 4.841595 4.665787 5.468530 6.059913 6.130486 3.774039 4.372821 0.000000 6.184324 5.789711 4.814629 3.224707 1.883687 1.035944 2.109487 4.794422 4.544625 3.969362 3.404016 2.562109 2.041807 2.514981 2.454876 6.912672 3.937185 6.775842 5.995535 3.791791 2.341574 0.000000 8.464573 7.259982 7.556370 2.904189 2.903839 2.956398 4.277038 7.056015 6.356678 6.549525 4.990675 5.221846 2.151247 1.111644 2.135413 9.237535 3.102525 8.098662 8.559705 4.736274 5.166454 2.950658 0.000000 8.781198 7.286940 8.126416 2.529080 3.319339 3.335782 4.627960 7.388572 6.537293 7.035449 5.132315 5.746643 2.145772 1.102343 2.180559 9.293905 2.659275 8.336236 9.291125 4.678211 5.817005 3.514458 1.768704 0.000000 10.046329 9.040270 8.854604 4.803809 3.087264 4.687933 5.985490 8.685264 8.122906 8.050307 6.811987 6.719736 4.081062 2.933037 2.154507 10.393802 1.107653 10.257525 10.186255 6.620193 6.455254 4.358627 3.683085 2.677782 0.000000 10.379056 9.784489 8.727742 5.783797 2.567123 5.022264 6.335538 9.019712 8.686208 8.139520 7.425708 6.769041 4.775215 3.523204 2.163028 10.877212 1.100483 10.913419 9.993207 7.442336 6.234479 4.354802 3.950176 3.735242 1.798574 0.000000 10.645726 9.611743 9.354512 5.081449 3.215110 4.994478 6.409948 9.237677 8.659652 8.547532 7.290887 7.149327 4.304786 2.791567 2.172257 11.206110 1.105799 10.665868 10.553765 7.072752 6.815989 4.597182 2.983851 2.654498 1.775332 1.808373 0.000000 2.135938 2.526695 4.562020 6.739442 8.631680 6.274702 4.950384 2.699903 2.870590 3.906190 4.095008 4.875067 6.986564 8.483284 9.017555 1.104787 10.294719 3.152153 4.972596 4.642074 5.831137 6.934247 9.031103 8.938692 10.161499 10.817958 11.014590 0.000000 2.072467 3.942768 4.433543 8.241138 9.639013 7.432131 6.037909 3.325848 4.082295 4.300653 5.411495 5.574064 8.336537 9.796907 10.201504 1.101039 11.530207 4.050602 4.389271 6.131694 6.385055 7.949270 10.275547 10.374235 11.490460 11.946197 12.290037 1.812089 0.000000 2.133265 3.871419 3.502236 7.290727 8.232183 6.266810 4.968689 2.719082 3.550647 3.340605 4.605710 4.440953 7.230619 8.602064 8.834101 1.105634 10.088047 4.559280 4.034145 5.412222 5.161521 6.683347 9.198299 9.182491 10.005257 10.437859 10.924820 1.813604 1.808990 0.000000 2.380097 2.140997 4.942026 6.621348 8.953067 6.330048 5.007506 2.824708 2.728258 4.132583 3.995947 5.052563 6.964457 8.476329 9.283827 3.075252 10.713796 1.104639 4.793776 4.441418 6.061710 7.074803 8.679629 9.021713 10.805087 11.330251 11.223256 2.915003 3.320562 4.094452 0.000000 3.864166 2.065308 6.437724 6.433902 9.518707 6.783404 5.624762 4.045611 3.332387 5.416095 4.320221 6.071305 7.086935 8.612971 9.620664 4.086580 10.957376 1.100739 6.505147 4.329384 7.150538 7.682489 8.851971 8.953673 10.923509 11.703528 11.384721 3.431393 4.373937 5.074851 1.813219 0.000000 3.735152 2.129963 5.718960 5.560265 8.426788 5.718485 4.633057 3.498623 2.751530 4.624345 3.491634 5.091694 6.073907 7.536698 8.563130 4.542707 9.970106 1.106680 5.749213 3.587818 6.109494 6.573290 7.604297 8.002796 10.096491 10.698146 10.325628 4.170253 5.012299 5.431430 1.812520 1.806232 0.000000 3.539700 5.632288 2.130200 7.630531 7.355864 5.848416 4.793677 3.438531 4.612870 2.777974 5.198145 3.642990 7.110058 8.158312 8.262090 4.834409 9.715887 5.592045 1.107291 6.220470 3.773615 5.864689 8.212770 9.129066 10.172003 9.896470 10.353194 5.635198 5.180298 4.942012 4.913569 6.624681 5.601362 0.000000 3.845052 6.433975 2.059974 8.659924 7.980313 6.742958 5.673919 4.062021 5.444595 3.337192 6.134459 4.352909 8.080451 9.104050 8.996468 4.719668 10.361336 6.563580 1.100742 7.215238 4.338046 6.655585 9.320558 10.056832 10.734292 10.419954 11.131694 5.714248 4.918275 4.520512 5.782549 7.508252 6.829129 1.806596 0.000000 2.255844 4.935949 2.137737 7.952174 8.213411 6.408945 5.121844 2.832847 4.188697 2.754765 5.170188 4.077940 7.622906 8.862317 9.047443 3.331963 10.485724 4.882299 1.102341 6.189064 4.509230 6.603423 9.086262 9.725627 10.771614 10.729736 11.199592 4.276354 3.478988 3.508312 4.022775 5.777974 5.230541 1.811962 1.814065 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.794848"
                                 y3="0.251538"
                                 z3="0.249417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.462525"
                                 y3="-2.302336"
                                 z3="0.224786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.151788"
                                 y3="2.634597"
                                 z3="-0.004332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.370094"
                                 y3="-2.318079"
                                 z3="-0.13639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.035297"
                                 y3="1.638371"
                                 z3="0.072833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.860218"
                                 y3="-0.017028"
                                 z3="-0.232079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.439941"
                                 y3="-0.016921"
                                 z3="-0.136083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.390045"
                                 y3="0.158493"
                                 z3="0.080745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.731295"
                                 y3="-1.102709"
                                 z3="0.059179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.606807"
                                 y3="1.338524"
                                 z3="-0.062157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.329544"
                                 y3="-1.203948"
                                 z3="-0.035096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.203746"
                                 y3="1.246593"
                                 z3="-0.168132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.715351"
                                 y3="-1.101537"
                                 z3="-0.226665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.217859"
                                 y3="-0.756171"
                                 z3="-0.399805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.736393"
                                 y3="0.583687"
                                 z3="0.124373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.242911"
                                 y3="-0.079251"
                                 z3="1.625751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.139043"
                                 y3="0.597134"
                                 z3="0.698823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.441899"
                                 y3="-2.590951"
                                 z3="-0.848016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.269093"
                                 y3="2.932417"
                                 z3="-0.928035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.146993"
                                 y3="-2.18474"
                                 z3="-0.025054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.367737"
                                 y3="2.176124"
                                 z3="-0.261054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.333562"
                                 y3="0.903924"
                                 z3="-0.263271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.424625"
                                 y3="-0.776676"
                                 z3="-1.491858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.787432"
                                 y3="-1.594397"
                                 z3="0.033926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.150135"
                                 y3="0.042108"
                                 z3="1.657321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.473018"
                                 y3="1.630371"
                                 z3="0.877553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.847131"
                                 y3="0.080094"
                                 z3="0.024973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.943235"
                                 y3="-1.109565"
                                 z3="1.888812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.34018"
                                 y3="0.010256"
                                 z3="1.609143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.813385"
                                 y3="0.640434"
                                 z3="2.346853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.179805"
                                 y3="-1.774042"
                                 z3="-0.939571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.935868"
                                 y3="-3.527195"
                                 z3="-0.546238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.915563"
                                 y3="-2.737671"
                                 z3="-1.8104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.922471"
                                 y3="2.861201"
                                 z3="-1.977261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.557577"
                                 y3="3.969943"
                                 z3="-0.700107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.113397"
                                 y3="2.24413"
                                 z3="-0.759014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H17NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.14279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO5/c1-8(15)5-12(16)14-9-6-10(17-2)13(19-4)11(7-9)18-3/h6-7,14H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,16,14,11,12,15,7,9,10,13,8,6,5,4,2,3,1/E:(2,3)(6,7)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:36OOOO1O1NC3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s7s9;s7s10;s4s6;s13;s5s14;s1;s15;s2;s3;s11;s12;s6;s14;s14;s17;s17;s17;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6544145 0.1770111 0.1466104</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= 11026 NPrTT= 56395 LenC2= 9403 LenP2D= 29819.</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= 224 RedAO= T EigKep= 2.47D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-934.904512941305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.978604076403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074091135099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.961045640191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017558436213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.943649435676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.017396204515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.943727845697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078410021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.785867423263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.157860422434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.641842812028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.144024611234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.365424313105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.276418498923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.037088172645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.671663859540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.182316668296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145228495650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.235353797525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053037129229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.252668503605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017314706080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254574107170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001905603565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254795021443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220914274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254887435058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092413615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254928298905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040863847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254941755048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013456143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254946850123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005095074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254947251060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254947297424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254947314986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254947316207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254947316405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254947316414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.254947316424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-935.254947316</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.309134030729e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.039563241891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.747363270600e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323400010.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172210 IEndB=      172210 NGot=   402653184 MDV=    84948375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948375 LenY=    84897758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652596 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=323238495.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.22D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.84D+02 2.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.39D-01 5.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.21D-04 1.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.92D-08 1.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.45D-12 3.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 8.78D-16 3.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 516 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 178.56 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">253.857 -8.391 180.672 -2.764 -0.226 101.157</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">388.022 -30.556 381.418 -8.157 -5.679 158.786</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">PT2435.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T14:06:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.78806 -18.78116 -18.77658 -18.77476 -18.74134 -14.03636 -10.02369 -10.01318 -9.96180 -9.95785 -9.95377 -9.95361 -9.93824 -9.93415 -9.93365 -9.93225 -9.92173 -9.90206 -9.89379 -0.98358 -0.96425 -0.95342 -0.94837 -0.93650 -0.86155 -0.76911 -0.73169 -0.69126 -0.68381 -0.66715 -0.63848 -0.61659 -0.61159 -0.56975 -0.54508 -0.51841 -0.51287 -0.48369 -0.46040 -0.45404 -0.44670 -0.43696 -0.43294 -0.41548 -0.41452 -0.41184 -0.39948 -0.39631 -0.39344 -0.38461 -0.38248 -0.37746 -0.37048 -0.36787 -0.36213 -0.35614 -0.34684 -0.33844 -0.33413 -0.32332 -0.29966 -0.29458 -0.28952 -0.25615 -0.24738 -0.23598 -0.22260 -0.21704 -0.20829 -0.19319 -0.18435</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.09358 -0.05190 -0.02946 -0.00237 0.02708 0.05769 0.06242 0.06876 0.08782 0.09266 0.09854 0.11005 0.11756 0.12128 0.12242 0.12733 0.13719 0.14102 0.14628 0.14887 0.15963 0.16242 0.16915 0.17577 0.17873 0.18149 0.18656 0.18688 0.19320 0.20593 0.20907 0.21174 0.22235 0.23039 0.23287 0.23531 0.23905 0.24954 0.25658 0.26627 0.26975 0.27222 0.28396 0.29003 0.29631 0.30317 0.30859 0.31098 0.31445 0.31846 0.32860 0.33543 0.34386 0.34946 0.35708 0.37720 0.38668 0.39006 0.40168 0.41132 0.41188 0.42356 0.42728 0.43699 0.44464 0.45295 0.46527 0.47018 0.48470 0.50266 0.51397 0.52663 0.53639 0.56635 0.58049 0.58504 0.59460 0.60197 0.61668 0.63794 0.64253 0.66161 0.70744 0.72467 0.73307 0.75220 0.76771 0.79153 0.79869 0.80528 0.82683 0.83711 0.85027 0.86914 0.87691 0.88044 0.88807 0.90935 0.91827 0.93449 0.94371 0.94772 0.96861 0.97916 0.98448 1.00635 1.01543 1.03009 1.04641 1.06576 1.07245 1.08285 1.08993 1.11199 1.12102 1.12783 1.14996 1.15774 1.16874 1.17517 1.18352 1.18590 1.19657 1.20990 1.24673 1.31470 1.34330 1.39032 1.45001 1.61172 1.68934 1.72358 1.76491 1.78970 22.28489 22.37040 22.46047 22.52274 22.53188 22.53795 22.57091 22.58856 22.59245 22.61782 22.66272 22.71413 22.79122 31.51547 41.49194 41.54446 41.55503 41.56676 41.58367</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.309440 -0.303196 -0.292785 -0.254745 -0.249475 -0.472981 0.601437 0.011499 0.331850 0.310865 -0.555527 -0.686950 0.181228 -0.623151 0.282929 -0.523883 -0.766314 -0.527323 -0.525453 0.327993 0.261568 0.370298 0.271075 0.264996 0.251358 0.262306 0.244763 0.254412 0.224735 0.231720 0.251416 0.228215 0.222089 0.213462 0.227683 0.263329</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.309440 -0.303196 -0.292785 -0.254745 -0.249475 -0.102684 0.601437 0.011499 0.331850 0.310865 -0.227534 -0.425383 0.181228 -0.087080 0.282929 0.186984 -0.007887 0.174396 0.179020</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">6.18303355e-01 3.57515144e-01 -4.04006585e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.53856748e+02 -8.39070299e+00 1.80672332e+02 -2.76388891e+00 -2.26054014e-01 1.01157282e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.3836 -6.5486 -0.0008 -0.0007 -0.0006 4.3835 24.7916 37.7591 53.1001</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">24.5377 37.7398 52.9692 60.1011 69.9125 77.4077 88.4641 90.4799 101.1215 147.3001 151.0684 156.4044 158.7950 168.1760 176.6743 208.4391 237.3797 258.4435 270.7999 293.8584 295.7401 326.7758 360.9909 372.2407 426.1850 453.8745 479.6554 495.1120 531.5689 558.4199 579.6342 599.1707 642.8772 657.0826 687.3255 765.5254 768.9672 815.5082 844.5708 869.7868 874.5953 901.6119 912.5898 919.5864 932.2499 942.0246 977.0379 1021.2276 1023.4208 1039.8691 1110.3106 1111.2397 1112.3158 1118.3485 1149.7082 1154.6544 1159.0140 1163.8769 1179.1119 1187.9726 1209.1877 1229.4698 1310.7963 1324.2371 1360.2589 1375.7775 1399.1571 1417.1964 1417.6393 1433.7958 1434.0573 1441.1505 1452.2991 1455.0722 1458.1036 1459.7587 1469.7899 1476.9347 1483.9818 1487.0799 1540.2497 1587.0409 1604.3287 1612.4792 1641.6376 2970.4748 2972.8464 2973.5817 2975.9830 2982.2886 3064.2872 3068.3854 3076.5470 3078.8753 3084.0885 3118.4800 3119.3889 3124.7753 3127.6921 3151.8940 3202.8969 3300.9714</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">4.0439 4.4051 3.5457 3.3655 3.6496 2.8121 3.7542 3.1384 3.2906 1.3818 1.2743 2.3708 1.4424 1.1293 2.3866 3.1212 4.6974 5.4576 5.5237 5.0056 5.2385 4.7894 4.0260 5.0628 6.4743 2.6759 5.8995 4.5293 5.2794 3.8625 4.8794 4.9770 4.6045 3.4611 5.2576 4.6057 3.8661 2.0812 1.8158 4.5413 2.3975 1.3921 3.6967 1.6957 5.2983 7.2170 2.0489 3.1075 1.8962 5.7985 1.2429 1.2405 1.2825 3.0352 1.3661 1.4123 1.4447 1.4738 2.2440 1.8698 1.4421 3.3572 1.8804 4.5151 6.2823 1.2504 2.4506 1.1284 1.1855 1.5120 1.2588 1.0756 1.0541 1.1149 1.0570 1.0847 2.4852 1.0890 1.0575 1.0574 2.9470 4.0254 7.3668 6.7944 3.3403 1.0309 1.0333 1.0668 1.0296 1.0388 1.0954 1.1039 1.1053 1.0996 1.0913 1.1033 1.1026 1.1042 1.1003 1.0922 1.0929 1.0807</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0014 0.0037 0.0059 0.0072 0.0105 0.0099 0.0173 0.0151 0.0198 0.0177 0.0171 0.0342 0.0214 0.0188 0.0439 0.0799 0.1560 0.2148 0.2387 0.2547 0.2699 0.3013 0.3091 0.4133 0.6928 0.3248 0.7997 0.6542 0.8789 0.7097 0.9659 1.0527 1.1212 0.8804 1.4634 1.5902 1.3469 0.8155 0.7631 2.0242 1.0805 0.6667 1.8139 0.8449 2.7130 3.7734 1.1524 1.9095 1.1702 3.6942 0.9027 0.9025 0.9349 2.2366 1.0639 1.1093 1.1435 1.1763 1.8382 1.5548 1.2424 2.9899 1.9036 4.6649 6.8488 1.3944 2.8266 1.3352 1.4038 1.8314 1.5252 1.3162 1.3099 1.3908 1.3240 1.3618 3.1631 1.3995 1.3721 1.3777 4.1192 5.9736 11.1717 10.4085 5.3039 5.3596 5.3805 5.5575 5.3725 5.4437 6.0599 6.1235 6.1637 6.1416 6.1158 6.3215 6.3215 6.3525 6.3417 6.3931 6.6056 6.9383</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">1.6807 2.3371 5.3125 2.0189 5.3841 2.8699 4.6637 5.6449 14.4204 1.3741 2.6583 2.0602 1.8596 0.0640 1.4533 7.9026 8.7402 0.6026 5.6667 7.9039 11.3781 2.1039 2.3179 6.6033 4.4299 2.4994 2.0585 29.8718 23.8757 4.4444 5.5494 5.2568 6.7123 7.7889 10.9588 4.5210 5.5011 10.1099 10.7120 7.4918 22.4183 47.9037 6.8259 64.3779 50.5222 51.8572 47.9039 52.1953 14.0647 161.6568 6.7908 9.7616 6.4423 21.4459 2.0409 10.7429 11.5932 31.6438 9.1844 22.5031 25.2919 272.9474 81.1652 103.7086 31.1012 80.8605 63.9727 47.3040 6.6856 13.4180 37.6145 19.8474 20.6205 28.4350 22.5873 8.6177 147.0847 3.3751 26.8622 32.1492 339.5742 375.2100 79.9335 93.8381 150.6669 68.9605 109.0668 1.9496 55.4556 1.2259 8.0535 26.7750 20.1573 32.9412 7.3654 26.9012 25.7970 17.1521 10.5227 2.0221 11.9592 314.3791</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 8 7 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</array>
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               <property>
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