<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250532</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-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="-0.60535"
                        y3="0.12291"
                        z3="-1.50383"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.40882"
                        y3="0.57374"
                        z3="0.76512"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.01886"
                        y3="-2.06362"
                        z3="-0.80094"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.73525"
                        y3="-1.68885"
                        z3="1.30811"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.79747"
                        y3="-1.33379"
                        z3="0.14709"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.56431"
                        y3="0.3992"
                        z3="-0.59373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.50921"
                        y3="1.2701"
                        z3="0.27033"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11454"
                        y3="0.90489"
                        z3="-0.53085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66905"
                        y3="0.17861"
                        z3="-0.14841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.63605"
                        y3="-1.07264"
                        z3="-0.13962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.96014"
                        y3="0.77014"
                        z3="0.09971"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.01364"
                        y3="0.3713"
                        z3="-1.53813"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.80265"
                        y3="0.85639"
                        z3="0.93573"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.08643"
                        y3="-0.72658"
                        z3="0.20079"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.42936"
                        y3="2.75697"
                        z3="-0.09216"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.03693"
                        y3="-1.54983"
                        z3="0.07036"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10698"
                        y3="0.7440"
                        z3="-0.16373"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.47588"
                        y3="-1.23334"
                        z3="0.43616"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.79927"
                        y3="0.70872"
                        z3="1.19251"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.88522"
                        y3="0.45735"
                        z3="-1.66486"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.20988"
                        y3="1.14205"
                        z3="1.34119"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.03145"
                        y3="1.98221"
                        z3="-0.73446"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.11229"
                        y3="-1.70628"
                        z3="-0.88594"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.06147"
                        y3="-1.19927"
                        z3="0.80753"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.60346"
                        y3="1.25919"
                        z3="0.85761"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.35941"
                        y3="1.09108"
                        z3="-0.88494"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.36641"
                        y3="-0.38413"
                        z3="-2.27531"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.19695"
                        y3="1.39021"
                        z3="-1.92227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.96035"
                        y3="1.94901"
                        z3="0.93578"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.9989"
                        y3="0.43887"
                        z3="1.94838"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.58303"
                        y3="2.92767"
                        z3="-1.16304"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.46256"
                        y3="3.1904"
                        z3="0.18386"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.19585"
                        y3="3.33306"
                        z3="0.44026"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.14317"
                        y3="-2.63085"
                        z3="0.13353"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.71311"
                        y3="0.18181"
                        z3="-0.90829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.07929"
                        y3="1.78889"
                        z3="-0.53711"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.18899"
                        y3="-0.80458"
                        z3="-0.2796"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.54568"
                        y3="-2.32502"
                        z3="0.34503"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.82291"
                        y3="-0.97224"
                        z3="1.44536"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.74013"
                        y3="-0.28131"
                        z3="1.66936"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.37077"
                        y3="1.42916"
                        z3="1.89899"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.86608"
                        y3="0.94923"
                        z3="1.09422"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
               </bondArray>
               <formula concise="C14H23NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.15409999999986</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/C14H23NO4/c1-4-14(15(16)17)8-18-13(19-9-14)12-6-5-10(2)7-11(12)3/h5,11-13H,4,6-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,17,16,10,11,12,13,14,7,6,8,9,5,3,4,1,2/E:(8,9)(16,17)(18,19)/CRV:5.3,10.3,16.1,17.1/rA:42OOO1O1NCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s11;s7;s10s14;s9;s14;s17;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s17;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-9534.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=000250532.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">000250532</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">8 12 8 13 5 5 9 7 8 10 20 11 15 21 22 12 13 17 16 23 24 14 25 26 27 28 29 30 16 18 31 32 33 34 19 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.441 1.4304 1.4363 1.4324 1.2167 1.2157 1.5463 1.5485 1.5367 1.542 1.1197 1.5441 1.5325 1.1193 1.1061 1.5485 1.5445 1.5452 1.4947 1.1103 1.115 1.5054 1.1079 1.1099 1.1129 1.1042 1.1039 1.1128 1.3402 1.4976 1.0952 1.0949 1.0967 1.0881 1.5231 1.1126 1.1099 1.0976 1.0977 1.0987 1.1005 1.0963 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">8 8 3 3 4 7 7 7 8 8 10 6 6 6 11 11 15 1 1 1 2 2 6 5 5 5 12 12 13 6 6 6 16 16 23 7 7 7 14 14 25 1 1 1 9 9 27 2 2 2 9 9 29 11 11 16 7 7 7 31 31 32 10 10 14 9 9 9 19 19 35 14 14 14 37 37 38 17 17 17 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 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="83">12 13 4 9 9 8 10 20 10 20 20 11 15 21 15 21 21 2 6 22 6 22 22 12 13 17 13 17 17 16 23 24 23 24 24 14 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 16 18 18 31 32 33 32 33 33 14 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">114.4441 114.6161 125.327 116.9291 117.6393 111.5782 110.1279 109.2505 110.2394 107.0043 108.54 109.2458 112.4505 107.8382 109.6924 108.6614 108.8669 107.5827 105.3734 109.7748 107.7465 110.0332 115.9448 109.1682 109.978 106.4086 109.75 109.8429 111.6184 112.9355 108.9552 109.5476 110.7525 109.1088 105.253 113.1614 109.0936 110.0243 110.1344 108.4734 105.6849 111.9356 102.1277 109.3905 112.0759 110.9011 110.0763 112.0652 109.5308 101.8862 110.7465 112.0364 110.2501 122.58 115.1387 122.2743 112.0355 111.7442 111.0014 107.9807 107.1418 106.666 123.4684 114.6358 121.8817 113.9333 109.1915 108.9402 109.6682 109.4319 105.3167 111.5996 112.4871 110.9164 107.0403 107.5158 107.0087 112.4732 112.3928 110.9057 106.916 106.7425 107.0685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">12 12 12 8 8 8 13 13 13 8 8 8 3 3 3 4 4 4 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 6 6 6 15 15 15 21 21 21 6 6 6 11 11 11 21 21 21 5 5 5 13 13 13 17 17 17 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 6 6 23 23 24 24 7 7 25 25 26 26 11 11 18 18 11 11 11 16 16 16 9 9 9 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">8 8 8 12 12 12 8 8 8 13 13 13 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 6 22 9 27 28 1 6 22 9 29 30 12 13 17 12 13 17 11 15 21 11 15 21 11 15 21 1 2 22 1 2 22 1 2 22 16 23 24 16 23 24 16 23 24 14 25 26 14 25 26 14 25 26 31 32 33 31 32 33 31 32 33 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 19 35 36 19 35 36 19 35 36 14 34 14 34 14 34 16 18 16 18 16 18 10 34 10 34 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">60.8997 175.6544 -58.8229 -55.2302 -175.2934 68.1005 -60.6752 -173.8421 58.883 54.918 -68.4046 174.8544 -34.2264 -154.6924 84.2626 149.2907 28.8246 -92.2203 -176.5262 -54.4904 65.5444 60.7112 -177.2529 -57.2181 -58.4125 63.6234 -176.3418 172.6704 -72.6882 51.0709 -64.6308 50.0106 173.7696 53.218 167.8594 -68.3816 -45.6163 -169.1303 76.2166 -169.1619 67.3242 -47.329 73.94 -49.5739 -164.2271 -46.2592 -169.2348 75.2564 -169.9405 67.0839 -48.4249 71.1525 -51.8232 -167.332 -52.9989 68.3309 -172.7324 68.7834 -169.8868 -50.9501 -172.4363 -51.1065 67.8302 -75.7745 38.2882 161.7513 44.8312 158.8939 -77.643 167.9053 -78.032 45.4311 75.521 -161.8434 -38.2971 -44.5932 78.0424 -158.4112 -166.6143 -43.9788 79.5676 66.8176 -56.1654 -170.6943 -175.1379 61.8791 -52.6498 -53.1702 -176.1532 69.3178 16.6218 -164.7229 139.1368 -42.2078 -105.4579 73.1974 17.7178 -163.2288 140.1155 -40.8312 -104.6661 74.3872 -2.1935 179.2459 178.8201 0.2595 -50.6195 -170.9511 69.2385 128.437 8.1055 -111.7049 -50.3831 70.3475 -169.8371 72.3395 -166.9299 -47.1145 -172.601 -51.8705 67.945</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12880 NPrTT= 64729 LenC2= 11464 LenP2D= 36668.</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= 236 RedAO= T EigKep= 1.51D-03 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 9 out of a maximum of 252</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="120">0.00171 0.00246 0.00300 0.00332 0.00418 0.00478 0.00499 0.00572 0.00657 0.01157 0.01179 0.01277 0.01716 0.01991 0.02834 0.02914 0.03306 0.03557 0.03710 0.03752 0.04076 0.04568 0.04748 0.04776 0.04851 0.04862 0.05313 0.05346 0.05378 0.05399 0.05572 0.05594 0.05680 0.05726 0.05847 0.06016 0.06044 0.06093 0.06375 0.07085 0.07250 0.07618 0.08834 0.09304 0.09506 0.09655 0.09767 0.10174 0.10266 0.11579 0.11612 0.12164 0.12490 0.13005 0.13690 0.15629 0.15739 0.15943 0.15983 0.16000 0.16000 0.16001 0.16004 0.16031 0.16036 0.16065 0.16078 0.16423 0.17072 0.19438 0.19983 0.21212 0.22931 0.23122 0.24923 0.25022 0.26009 0.26373 0.27282 0.27433 0.27615 0.27803 0.27988 0.28841 0.29322 0.30026 0.31185 0.31495 0.31665 0.31956 0.32130 0.32251 0.32322 0.32384 0.32515 0.32594 0.32604 0.32745 0.32829 0.32928 0.33090 0.33234 0.33387 0.33746 0.33839 0.33917 0.33959 0.33968 0.34058 0.34195 0.34225 0.34286 0.35036 0.37394 0.38381 0.38636 0.41167 0.54881 0.76875 0.93152</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16798323D-06.</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">0.00179938 0.00000205 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000187 0.00000115 0.00000115</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="247">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="247">2.77565 2.76685 2.76963 2.77226 2.42984 2.42290 2.95601 2.94224 2.89002 2.93067 2.09894 2.92898 2.92013 2.09446 2.11100 2.92994 2.91895 2.94044 2.86381 2.09003 2.09603 2.87937 2.09826 2.10375 2.07808 2.10337 2.10378 2.07527 2.57217 2.86552 2.09404 2.08805 2.09047 2.07820 2.91803 2.09126 2.09327 2.09548 2.08644 2.09525 2.08634 2.08698 2.08656 1.92985 1.94617 2.17365 2.03359 2.07369 1.96562 1.92795 1.88405 1.94015 1.84855 1.89364 1.90188 1.98628 1.86809 1.92300 1.89112 1.89059 1.92183 1.89415 1.88055 1.90712 1.89063 1.96939 1.88955 1.91578 1.85342 1.91562 1.91905 1.96808 1.95421 1.90857 1.90520 1.92018 1.92615 1.84633 1.99180 1.90104 1.91021 1.90569 1.90939 1.83953 1.96073 1.85377 1.92303 1.93214 1.87543 1.91924 1.96313 1.92318 1.83739 1.87378 1.94915 1.91770 2.11499 2.02926 2.13893 1.94262 1.95370 1.92541 1.89241 1.87516 1.87136 2.16957 2.03436 2.07925 2.01408 1.88177 1.86862 1.91632 1.91128 1.86570 1.93923 1.95136 1.94149 1.88370 1.85892 1.88540 1.95310 1.95592 1.91389 1.88294 1.87835 1.87639 1.08863 -3.10779 -0.97006 -0.99048 -3.10527 1.09994 -1.07413 3.13020 0.97833 0.95698 -1.13304 3.08333 -0.77213 -2.86287 1.28800 2.43824 0.34750 -1.78482 -3.02191 -0.86834 1.21974 1.08039 -3.04923 -0.96114 -0.98745 1.16611 -3.02899 -3.14133 -1.04538 1.05901 -0.96712 1.12882 -3.04997 1.08634 -3.10090 -0.99650 -0.80808 -2.94091 1.32997 -3.00339 1.14697 -0.86533 1.25390 -0.87892 -2.89123 -0.79197 -2.92630 1.35409 -2.98278 1.16607 -0.83673 1.23486 -0.89947 -2.90227 -0.92603 1.19494 -3.00595 1.21599 -2.94622 -0.86392 -3.00132 -0.88035 1.20195 -1.23989 0.82932 2.92540 0.85095 2.92016 -1.26695 3.02553 -1.18844 0.90764 1.24541 -2.91931 -0.81614 -0.82935 1.28911 -2.89090 -2.97526 -0.85680 1.24638 1.06365 -1.08523 -3.08727 3.10411 0.95524 -1.04680 -1.03507 3.09924 1.09720 0.25777 -2.87867 2.38395 -0.75248 -1.86831 1.27844 0.25247 -2.88857 2.38425 -0.75678 -1.89404 1.24812 0.02940 -3.11747 -3.11279 0.02353 -0.98446 -3.09026 1.08339 2.15770 0.05191 -2.05763 -1.04028 1.07755 -3.12329 1.09019 -3.07517 -0.99282 3.13363 -1.03173 1.05062</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000385 0.000047 0.007779 0.001800</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">-1.799198e-06</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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">8 12 8 13 5 5 9 7 8 10 20 11 15 21 22 12 13 17 16 23 24 14 25 26 27 28 29 30 16 18 31 32 33 34 19 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4688 1.4642 1.4656 1.467 1.2858 1.2821 1.5643 1.557 1.5293 1.5508 1.1107 1.5499 1.5453 1.1083 1.1171 1.5505 1.5446 1.556 1.5155 1.106 1.1092 1.5237 1.1104 1.1133 1.0997 1.1131 1.1133 1.0982 1.3611 1.5164 1.1081 1.1049 1.1062 1.0997 1.5442 1.1066 1.1077 1.1089 1.1041 1.1088 1.104 1.1044 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">8 8 3 3 4 7 7 7 8 8 10 6 6 6 11 11 15 1 1 1 2 2 6 5 5 5 12 12 13 6 6 6 16 16 23 7 7 7 14 14 25 1 1 1 9 9 27 2 2 2 9 9 29 11 11 16 7 7 7 31 31 32 10 10 14 9 9 9 19 19 35 14 14 14 37 37 38 17 17 17 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 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="83">12 13 4 9 9 8 10 20 10 20 20 11 15 21 15 21 21 2 6 22 6 22 22 12 13 17 13 17 17 16 23 24 23 24 24 14 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 16 18 18 31 32 33 32 33 33 14 34 34 19 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">110.5725 111.5073 124.541 116.5164 118.8136 112.6217 110.4636 107.9482 111.1623 105.914 108.4978 108.9694 113.8053 107.0336 110.1797 108.3535 108.3227 110.1127 108.5266 107.7478 109.2698 108.3253 112.8379 108.2631 109.7659 106.193 109.7571 109.9532 112.7625 111.968 109.353 109.1601 110.0183 110.3604 105.787 114.1215 108.9217 109.4468 109.1878 109.3998 105.3972 112.3413 106.2133 110.1813 110.7035 107.4543 109.9644 112.479 110.1902 105.2745 107.3596 111.6783 109.8758 121.1802 116.268 122.5518 111.3041 111.9385 110.318 108.427 107.439 107.2213 124.3073 116.56 119.132 115.398 107.8174 107.064 109.7972 109.5084 106.8966 111.1097 111.8047 111.2394 107.928 106.5081 108.0252 111.9045 112.0659 109.6575 107.8847 107.6217 107.5091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">12 12 12 8 8 8 13 13 13 8 8 8 3 3 3 4 4 4 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 6 6 6 15 15 15 21 21 21 6 6 6 11 11 11 21 21 21 5 5 5 13 13 13 17 17 17 5 5 5 12 12 12 17 17 17 5 5 5 12 12 12 13 13 13 6 6 23 23 24 24 7 7 25 25 26 26 11 11 18 18 11 11 11 16 16 16 9 9 9 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">8 8 8 12 12 12 8 8 8 13 13 13 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">2 6 22 9 27 28 1 6 22 9 29 30 12 13 17 12 13 17 11 15 21 11 15 21 11 15 21 1 2 22 1 2 22 1 2 22 16 23 24 16 23 24 16 23 24 14 25 26 14 25 26 14 25 26 31 32 33 31 32 33 31 32 33 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 19 35 36 19 35 36 19 35 36 14 34 14 34 14 34 16 18 16 18 16 18 10 34 10 34 37 38 39 37 38 39 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">62.374 -178.0633 -55.5803 -56.7502 -177.9187 63.0221 -61.5429 179.3472 56.0544 54.831 -64.9184 176.6616 -44.2395 -164.0305 73.7968 139.7011 19.9102 -102.2626 -173.1424 -49.7523 69.8861 61.902 -174.7078 -55.0694 -56.5769 66.8132 -173.5483 180.015 -59.8961 60.6769 -55.4121 64.6768 -174.7502 62.2429 -177.6683 -57.0953 -46.2996 -168.5017 76.2018 -172.0813 65.7166 -49.58 71.8434 -50.3586 -165.6552 -45.3763 -167.6644 77.5836 -170.9008 66.811 -47.9409 70.7525 -51.5357 -166.2876 -53.0578 68.465 -172.228 69.6712 -168.8061 -49.4991 -171.9632 -50.4404 68.8665 -71.0407 47.5164 167.6129 48.7557 167.3129 -72.5907 173.3503 -68.0925 52.0039 71.3568 -167.2642 -46.7612 -47.5182 73.8608 -165.6362 -170.4698 -49.0908 71.4122 60.9425 -62.179 -176.8874 177.8527 54.7312 -59.9772 -59.3052 177.5734 62.865 14.7692 -164.9354 136.5904 -43.1141 -107.0463 73.2491 14.4652 -165.5027 136.6075 -43.3604 -108.5202 71.5119 1.6847 -178.6179 -178.3495 1.3479 -56.4054 -177.0586 62.0736 123.6273 2.974 -117.8938 -59.6035 61.7389 -178.9514 62.4633 -176.1943 -56.8846 179.544 -59.1136</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.60535"
                                 y3="0.122909"
                                 z3="-1.503826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.408823"
                                 y3="0.57374"
                                 z3="0.765115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.018859"
                                 y3="-2.063622"
                                 z3="-0.800938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.735248"
                                 y3="-1.688852"
                                 z3="1.308113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.797474"
                                 y3="-1.333788"
                                 z3="0.147086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.56431"
                                 y3="0.399199"
                                 z3="-0.593725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.509214"
                                 y3="1.270098"
                                 z3="0.270328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.114537"
                                 y3="0.904889"
                                 z3="-0.530845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.669053"
                                 y3="0.17861"
                                 z3="-0.148409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.636045"
                                 y3="-1.072642"
                                 z3="-0.139617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.960139"
                                 y3="0.770136"
                                 z3="0.099712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.01364"
                                 y3="0.371297"
                                 z3="-1.538125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.802648"
                                 y3="0.856388"
                                 z3="0.935731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.086431"
                                 y3="-0.726577"
                                 z3="0.200792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.429364"
                                 y3="2.756968"
                                 z3="-0.092164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.036925"
                                 y3="-1.549828"
                                 z3="0.070363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.106983"
                                 y3="0.743998"
                                 z3="-0.163728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.475882"
                                 y3="-1.233337"
                                 z3="0.436163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.799274"
                                 y3="0.708716"
                                 z3="1.19251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.88522"
                                 y3="0.457348"
                                 z3="-1.664864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.209883"
                                 y3="1.142052"
                                 z3="1.341188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.031452"
                                 y3="1.982208"
                                 z3="-0.734463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.11229"
                                 y3="-1.706281"
                                 z3="-0.885938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.061471"
                                 y3="-1.199271"
                                 z3="0.807528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.603464"
                                 y3="1.259191"
                                 z3="0.857612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.359413"
                                 y3="1.091076"
                                 z3="-0.884939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.366413"
                                 y3="-0.384126"
                                 z3="-2.275311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.196952"
                                 y3="1.390208"
                                 z3="-1.922274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.960349"
                                 y3="1.949005"
                                 z3="0.935779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.998898"
                                 y3="0.438872"
                                 z3="1.948378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.583033"
                                 y3="2.927665"
                                 z3="-1.163041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.462563"
                                 y3="3.190401"
                                 z3="0.183862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.195849"
                                 y3="3.333058"
                                 z3="0.440256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.143174"
                                 y3="-2.630846"
                                 z3="0.133525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.713107"
                                 y3="0.181811"
                                 z3="-0.908286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.079293"
                                 y3="1.788888"
                                 z3="-0.537112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.188992"
                                 y3="-0.804581"
                                 z3="-0.279601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.545681"
                                 y3="-2.325017"
                                 z3="0.345032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.82291"
                                 y3="-0.972243"
                                 z3="1.445357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.74013"
                                 y3="-0.281306"
                                 z3="1.669361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.370766"
                                 y3="1.429159"
                                 z3="1.898994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.866078"
                                 y3="0.949228"
                                 z3="1.094223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                        </bondArray>
                        <formula concise="C14H23NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23NO4/c1-4-14(15(16)17)8-18-13(19-9-14)12-6-5-10(2)7-11(12)3/h5,11-13H,4,6-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,17,16,10,11,12,13,14,7,6,8,9,5,3,4,1,2/E:(8,9)(16,17)(18,19)/CRV:5.3,10.3,16.1,17.1/rA:42OOO1O1NCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s11;s7;s10s14;s9;s14;s17;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.321630 0.000000 3.331666 4.027467 0.000000 3.965595 3.290353 2.160783 0.000000 3.106909 3.118698 1.216724 1.215700 0.000000 2.368975 2.402117 5.207097 5.144234 4.751548 0.000000 3.763532 3.040505 6.543767 6.110382 5.912389 1.548514 0.000000 1.440980 1.436342 4.324717 4.269723 3.735114 1.536723 2.551418 0.000000 2.469641 2.469675 2.361305 2.369230 1.546337 4.262432 5.308591 2.902087 0.000000 2.883446 2.776797 4.804947 4.645841 4.450448 1.541971 2.533557 2.525604 4.483255 0.000000 4.882000 4.423704 7.586025 7.234298 7.077717 2.521596 1.544103 3.899284 6.660154 2.975655 0.000000 1.430438 2.814487 2.735460 3.586921 2.522231 3.700594 4.953237 2.414223 1.548549 4.166652 6.207062 0.000000 2.814774 1.432392 3.608552 2.736176 2.531504 3.726213 4.382473 2.414290 1.544474 4.086825 5.823751 2.529781 0.000000 5.063611 4.713448 7.299061 6.977638 6.910842 2.873973 2.545419 4.355791 6.824798 2.498005 1.505429 6.437393 6.142244 0.000000 4.259172 3.681945 7.309144 6.956961 6.641638 2.561046 1.532501 2.996842 5.713576 3.911204 2.515470 5.246190 4.751705 3.868692 0.000000 4.306076 4.106751 6.139680 5.905026 5.838902 2.531465 2.875839 3.863604 5.966033 1.494745 2.497082 5.637922 5.473592 1.340230 4.352475 0.000000 3.800401 3.816821 3.077788 3.157013 2.475604 5.698013 6.651259 4.240506 1.545167 6.023548 8.071465 2.531789 2.555661 8.332317 6.839664 7.506787 0.000000 6.525668 6.164697 8.624408 8.269852 8.279014 4.361908 3.885332 5.852447 8.287055 3.886090 2.534676 7.909842 7.589039 1.497591 5.048063 2.486461 9.803113 0.000000 5.020199 4.413269 3.850918 3.165738 3.044986 6.616769 7.387798 5.210948 2.572337 6.808901 8.827531 3.915351 3.011231 9.055348 7.622265 8.232026 1.523120 10.484391 0.000000 2.518079 3.343797 5.581366 5.898601 5.330943 1.119689 2.189726 2.149793 4.808194 2.174704 2.741688 3.901868 4.530198 3.118923 2.838614 2.892437 6.184018 4.490611 7.273942 0.000000 4.130169 2.740887 6.496522 5.698196 5.712205 2.170826 1.119257 2.819792 5.191448 2.725242 2.177838 5.169396 4.043069 2.883350 2.170397 3.089533 6.505845 4.138634 7.024113 3.100093 0.000000 2.092432 2.091632 5.029688 4.995929 4.407248 2.252150 2.823418 1.106069 3.248594 3.530793 4.254147 2.677681 2.682192 5.016889 2.658649 4.747416 4.297541 6.483889 5.297842 2.620014 3.168244 0.000000 2.584184 3.199728 4.147446 4.429189 4.061052 2.173190 3.485280 2.817767 4.288976 1.110321 3.900563 3.809608 4.287495 3.314561 4.720736 2.154811 5.810875 4.583946 6.715560 2.425992 3.778598 3.864718 0.000000 3.141466 2.303721 4.470275 3.860745 3.917363 2.184368 2.912443 2.667474 4.090132 1.115013 3.575170 4.174336 3.527796 3.121210 4.281636 2.137457 5.606474 4.430135 6.175513 3.087988 2.661848 3.700544 1.768465 0.000000 5.830889 5.059785 8.478896 7.921528 7.874152 3.475978 2.175064 4.712092 7.420865 3.903522 1.107905 7.093235 6.419239 2.154532 2.805730 3.311253 8.785240 2.674215 9.424790 3.794033 2.444749 4.953777 4.901254 4.311874 0.000000 5.096002 5.072119 8.024841 7.929167 7.626669 2.894149 2.188590 4.263686 7.125616 3.557234 1.109937 6.446746 6.429690 2.134758 2.669977 3.104183 8.504144 2.897362 9.399124 2.670492 3.094951 4.482907 4.285909 4.357356 1.767571 0.000000 1.988370 3.740836 2.328125 3.831354 2.637362 4.346483 5.743559 3.295426 2.220805 4.588563 6.855532 1.112904 3.488194 6.920083 6.134499 6.004757 2.959904 8.341153 4.374803 4.376883 6.029160 3.664122 3.972383 4.681746 7.816322 7.024677 0.000000 2.077100 3.329577 3.723153 4.495083 3.473188 4.110259 5.193258 2.741275 2.199419 4.892378 6.510199 1.104243 2.934047 6.961975 5.159470 6.325178 2.675498 8.444975 4.115628 4.195309 5.489259 2.539833 4.649013 4.977403 7.347829 6.644657 1.817034 0.000000 3.335014 2.080316 4.498645 3.738062 3.478440 4.143006 4.569544 2.747056 2.193632 4.818805 6.094335 2.934656 1.103939 6.653006 4.580289 6.161455 2.696107 8.103977 3.108653 4.876145 4.266892 2.551755 5.110859 4.365717 6.600424 6.632530 3.989923 2.921764 0.000000 3.736244 1.986615 3.855066 2.340803 2.650415 4.377249 4.881584 3.290946 2.216610 4.456143 6.247994 3.487189 1.112784 6.437667 5.398786 5.730740 2.999686 7.807395 2.913118 5.304925 4.310102 3.667474 4.723825 3.653890 6.741949 6.991507 4.318789 3.990766 1.818611 0.000000 4.260115 4.267312 7.511675 7.463441 6.987580 2.784790 2.192607 3.253424 6.014249 4.236347 2.854102 5.273055 5.284811 4.180159 1.095230 4.666395 7.107977 5.314129 8.060447 2.615576 3.098196 2.813023 4.869633 4.819740 3.308925 2.570200 6.058227 5.078234 5.099524 6.071994 0.000000 4.066210 3.269076 6.975509 6.533963 6.214302 2.899276 2.188725 2.748008 5.123626 4.278816 3.478886 4.795474 4.083445 4.714625 1.094878 4.996125 6.093074 5.978281 6.810781 3.326561 2.468527 2.129585 5.024406 4.451860 3.748169 3.733797 5.786694 4.590049 3.717899 4.760897 1.771618 0.000000 5.341687 4.551157 8.323900 7.819889 7.601666 3.512629 2.180859 4.041476 6.685368 4.709505 2.696049 6.310689 5.600389 4.163066 1.096745 4.899454 7.771704 5.103972 8.448376 3.797234 2.565992 3.690560 5.612036 5.023193 2.540962 2.852456 7.220147 6.199880 5.361672 6.134830 1.763646 1.757945 0.000000 4.931077 4.825449 6.258244 6.068184 6.080612 3.493262 3.954489 4.702707 6.461773 2.184959 3.497893 6.196774 6.104547 2.126147 5.439577 1.088062 8.002669 2.736083 8.680818 3.788614 4.069919 5.666738 2.453287 2.614799 4.217717 4.045888 6.419174 6.993721 6.903955 6.257617 5.735145 6.059200 5.972019 0.000000 4.151121 4.634732 2.814955 3.510517 2.660921 6.289052 7.398339 4.896065 2.180729 6.517379 8.751422 2.778439 3.510872 8.915553 7.636254 8.001208 1.112568 10.374280 2.167579 6.647274 7.342342 5.018918 6.123777 6.180385 9.543461 9.118000 2.774169 2.969753 3.755160 3.948866 7.799889 6.955811 8.619774 8.409373 0.000000 3.972191 4.079795 4.004492 4.160047 3.444168 5.812460 6.658042 4.285989 2.175514 6.404018 8.128706 2.697872 2.867392 8.576195 6.595284 7.883946 1.109945 10.068887 2.162576 6.214518 6.595464 4.057257 6.268207 6.096278 8.810000 8.474650 3.267611 2.370828 2.585531 3.511160 6.787871 5.761615 7.501160 8.493988 1.766971 0.000000 6.965777 6.820730 9.308141 9.107405 9.012141 4.789096 4.259986 6.315411 8.913408 4.562979 2.755249 8.381512 8.252403 2.158153 5.182139 3.257820 10.412426 1.097577 11.189243 4.694025 4.716953 6.831326 5.191687 5.256339 2.840125 2.703203 8.795146 8.822671 8.687413 8.576223 5.264320 6.205950 5.157243 3.575322 10.964669 10.593869 0.000000 6.873558 6.635916 8.644820 8.360982 8.404163 4.914665 4.706439 6.379403 8.601947 4.133834 3.486273 8.243769 8.029209 2.169153 5.977386 2.640117 10.141578 1.097698 10.813873 5.017989 4.913292 7.128949 4.642529 4.646434 3.741264 3.819653 8.557715 8.882113 8.657756 8.193319 6.216288 6.864231 6.127364 2.431112 10.634741 10.504405 1.765146 0.000000 7.156785 6.456569 9.187700 8.589204 8.725093 4.916745 4.170056 6.325703 8.716535 4.477953 2.883845 8.492219 7.858291 2.150501 5.271351 3.160051 10.204774 1.098668 10.757339 5.217529 4.187488 6.910423 5.306947 4.809331 2.609941 3.439388 9.014115 9.013340 8.329014 7.963979 5.701739 6.158864 5.142693 3.413627 10.857216 10.469367 1.771329 1.765664 0.000000 5.227706 4.506549 3.498829 2.476134 2.683086 6.732801 7.544345 5.460381 2.793774 6.674895 8.903034 4.260001 3.234403 8.958970 7.983466 8.040431 2.193704 10.334120 1.100467 7.453719 7.101854 5.750958 6.543006 5.936665 9.504463 9.550370 4.604948 4.707606 3.638628 2.847957 8.482259 7.261739 8.806480 8.368131 2.619059 3.096923 11.113864 10.570171 10.587983 0.000000 5.240594 4.208850 4.617013 3.570161 3.630194 6.519171 7.071915 5.128052 2.941353 6.818850 8.548433 4.299872 2.801994 8.891303 7.208991 8.190979 2.189486 10.304622 1.096256 7.265181 6.610486 5.105938 6.902951 6.132629 9.036048 9.169548 4.972952 4.396484 2.647288 2.570771 7.744475 6.330196 7.937658 8.721228 3.090938 2.479712 11.011102 10.716555 10.482535 1.764894 0.000000 5.925194 5.480049 4.558021 4.099672 3.940249 7.639527 8.421833 6.197626 3.515531 7.867158 9.878040 4.701546 4.067579 10.132077 8.572619 9.303603 2.172320 11.568781 1.097988 8.242398 8.082037 6.201129 7.724661 7.258731 10.476802 10.416231 5.037782 4.770346 4.034771 3.993135 8.966434 7.717551 9.393021 9.741996 2.434813 2.561032 12.259199 11.895806 11.851067 1.764301 1.764638 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8178073 0.1939037 0.1771272</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.99732 -9.97803 -9.96568 -9.96382 -9.93138 -9.90044 -9.89836 -9.89521 -9.88486 -9.88459 -9.87782 -9.87278 -9.87238 -9.87157 -1.17854 -1.01015 -1.00464 -0.93456 -0.80062 -0.76217 -0.71457 -0.69578 -0.68140 -0.65559 -0.63975 -0.61623 -0.60976 -0.59033 -0.56505 -0.53911 -0.51310 -0.51120 -0.50890 -0.48539 -0.47795 -0.45514 -0.45246 -0.44474 -0.42551 -0.41882 -0.41268 -0.40795 -0.39253 -0.38662 -0.37927 -0.37393 -0.36667 -0.36228 -0.35774 -0.34442 -0.34171 -0.33579 -0.33136 -0.32539 -0.31996 -0.31112 -0.29993 -0.29381 -0.28205 -0.28019 -0.27013 -0.26113 -0.25818 -0.25356 -0.24744 -0.23350 -0.22329 -0.18559</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2035</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.8258 -118.0161 -118.5296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8997 1.3121 -0.5170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2980 -4.8923 -5.4058 -10.8997 1.3121 -0.5170</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.5712 -10.5239 -2.4667 14.2315 32.0094 -0.0051 -5.7751 2.0167 -1.7091 -1.1670</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6364.8024 -1304.0645 -598.9244 -80.6240 39.9670 -86.7580 13.9260 40.9401 20.4419 -1366.4910 -1209.0868 -324.7689 3.3303 12.9029 -8.0303</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.624703"
                                 y3="-0.169159"
                                 z3="-1.461495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.402939"
                                 y3="0.599657"
                                 z3="0.806923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.304399"
                                 y3="-2.082692"
                                 z3="-0.515739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.632925"
                                 y3="-1.529426"
                                 z3="1.584199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.864936"
                                 y3="-1.245465"
                                 z3="0.355611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.59198"
                                 y3="0.292199"
                                 z3="-0.568615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.475321"
                                 y3="1.171427"
                                 z3="0.36456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.122146"
                                 y3="0.714455"
                                 z3="-0.55659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.700653"
                                 y3="0.235696"
                                 z3="-0.119848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.746563"
                                 y3="-1.207782"
                                 z3="-0.206304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.962899"
                                 y3="0.788255"
                                 z3="0.15807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.033452"
                                 y3="0.225582"
                                 z3="-1.519367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.809978"
                                 y3="1.008772"
                                 z3="0.877637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.220417"
                                 y3="-0.713166"
                                 z3="0.125311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.282323"
                                 y3="2.690435"
                                 z3="0.156702">
                              <property dictRef="g:atomicType">
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                                 y3="-1.600259"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.138855"
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                                 z3="-0.221459">
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                           <atom elementType="C"
                                 id="a18"
                                 x3="5.665577"
                                 y3="-1.149479"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.940311"
                                 y3="0.841345"
                                 z3="1.098264">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="2.192628"
                                 y3="0.923736"
                                 z3="1.407224">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.029986"
                                 y3="1.765114"
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                           <atom elementType="H"
                                 id="a23"
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                           <atom elementType="H"
                                 id="a25"
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                                 id="a29"
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                                 id="a31"
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                                 y3="2.97099"
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                                 y3="3.028706"
                                 z3="0.487037">
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                                 y3="3.256465"
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                                 y3="-2.677452"
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                                 id="a35"
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                                 z3="-0.984764">
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                           <atom elementType="H"
                                 id="a36"
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                                 z3="-0.612073">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 y3="-0.681678"
                                 z3="-0.509016">
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                           </atom>
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                                 id="a38"
                                 x3="5.773666"
                                 y3="-2.24492"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.083747"
                                 y3="-0.839057"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.066711"
                                 y3="-0.171473"
                                 z3="1.519133">
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                                 id="a41"
                                 x3="-4.457612"
                                 y3="1.470289"
                                 z3="1.867086">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.947418"
                                 y3="1.255181"
                                 z3="0.91484">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H23NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23NO4/c1-4-14(15(16)17)8-18-13(19-9-14)12-6-5-10(2)7-11(12)3/h5,11-13H,4,6-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,17,16,10,11,12,13,14,7,6,8,9,5,3,4,1,2/E:(8,9)(16,17)(18,19)/CRV:5.3,10.3,16.1,17.1/rA:42OOO1O1NCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s11;s7;s10s14;s9;s14;s17;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.407858 2.486743 3.343604 6.558671 5.564471 7.337455 8.750888 1.778839 0.000000 7.011547 6.952842 9.708933 9.216804 9.225776 4.810915 4.341384 6.336669 9.058547 4.596604 2.842778 8.446239 8.402350 2.177192 5.289565 3.273139 10.553242 1.108881 11.459192 4.635197 4.810800 6.800635 5.171016 5.328264 2.984214 2.768762 8.990302 8.767312 8.742146 8.887056 5.350934 6.320773 5.271270 3.539847 11.040070 10.652361 0.000000 6.924701 6.828736 9.106343 8.552586 8.697944 4.948538 4.752215 6.422166 8.835106 4.176672 3.532653 8.363714 8.281366 2.182235 6.045484 2.662252 10.383666 1.104097 11.187156 5.010738 4.935941 7.137530 4.661465 4.706780 3.774829 3.898951 8.806876 8.897700 8.832836 8.638959 6.299877 6.932821 6.172917 2.401229 10.815924 10.667296 1.789521 0.000000 7.265671 6.658902 9.632883 8.750453 9.002184 4.975287 4.223993 6.419372 8.954889 4.589147 2.886642 8.641595 8.115544 2.178727 5.300724 3.243203 10.460133 1.108757 11.152391 5.192205 4.274786 6.984902 5.390335 4.975696 2.591574 3.396507 9.275892 9.053658 8.533560 8.390455 5.712611 6.211173 5.133307 3.475595 11.053663 10.642146 1.776984 1.790524 0.000000 5.349354 4.780445 3.301394 2.787755 2.712020 6.993701 7.747171 5.658421 2.906936 7.104348 9.181907 4.311704 3.522897 9.406748 8.003439 8.529036 2.208014 10.849078 1.104043 7.701555 7.342344 5.915382 7.028759 6.411456 9.753986 9.784996 4.498870 4.757894 3.984513 3.143494 8.468061 7.185636 8.826979 8.982306 2.565167 3.112632 11.560368 11.117501 11.173729 0.000000 5.334645 4.280458 4.430737 3.522470 3.492348 6.627074 7.100174 5.236380 2.925582 7.068437 8.619217 4.346712 2.863909 9.116438 7.059808 8.463343 2.210287 10.578162 1.104380 7.357374 6.688490 5.231739 7.213761 6.430759 9.073198 9.188023 4.897843 4.470151 2.897489 2.432525 7.560030 6.106981 7.779689 9.101097 3.115329 2.542557 11.227902 11.014480 10.809134 1.785345 0.000000 6.000584 5.584139 4.491492 4.380404 4.008449 7.744062 8.441111 6.268740 3.556882 8.156010 9.950130 4.722771 4.144938 10.386656 8.388287 9.627636 2.179610 11.876942 1.104160 8.325036 8.161658 6.211692 8.089689 7.606846 10.515804 10.423581 4.934761 4.769551 4.134724 3.987000 8.726969 7.457657 9.199732 10.202803 2.495663 2.513104 12.483968 12.254405 12.216600 1.782178 1.781169 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8318334 0.1863210 0.1713625</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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12880 NPrTT= 64729 LenC2= 11411 LenP2D= 36397.</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= 236 RedAO= T EigKep= 1.57D-03 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 229 229 229 229 230 MxSgAt= 42 MxSgA2= 42.</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">-901.138875260287</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.249645178252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110769917966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.946835927001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.302809251251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.476577671989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.529741744988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.599084353896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122506681906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.641878702689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042794348794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.645537957915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003659255225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653255949999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007717992084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653959994171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000704044172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653992320715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032326544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653959482558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032838156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653956467976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003014582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653963161176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006693199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653963632791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653963885366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653963934052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653963936934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653963937059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.653963937103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-901.653963937</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">8.983922167590e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.283581812800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.894333925650e+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=397907023.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188554 IEndB=      188554 NGot=   402653184 MDV=    11402070</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402070 LenY=    11345933</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=  27966 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">-6.21301804e-01 1.94276257e+00 -1.75232200e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015665789 -0.008864441 -0.016121258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018166457 -0.000423182 0.015115436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018111923 -0.056208869 -0.074039516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005884756 -0.027472969 0.092160447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012641201 0.066823065 -0.015125761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001235692 0.006645755 0.000452515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001657395 0.001117896 0.001670895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006361132 -0.014185362 -0.004055084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000550286 0.020813823 -0.007698514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015018346 -0.004528829 -0.000877994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003867241 0.003714547 0.001921754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007240080 -0.010214781 -0.008805595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006034686 -0.005730611 0.013821804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016267203 0.002490130 0.000660726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850714 0.002805779 0.004638470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013865927 -0.005340545 -0.002393222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006896213 0.000414132 -0.008195354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004666919 -0.006991143 0.000856054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007105451 -0.002245918 0.008420304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002022922 0.001769047 0.006095048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001700134 -0.000145877 -0.006072114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325190 0.005369211 -0.001611972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001496044 0.000839727 0.001410402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001382822 0.001379541 -0.004106249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001035636 0.000024467 0.000786240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030467 0.002192876 -0.001367230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006495133 0.007721254 0.006564443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005896703 0.005077412 0.002031695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006191670 0.004465454 -0.002073619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006934159 0.005469627 -0.007918769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996807 -0.000401953 -0.007909742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005573265 0.003796001 0.001578933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004772611 0.002726265 0.003356206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005428186 -0.006693562 0.001581402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003406118 -0.000048165 0.001277189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002862886 -0.001602707 0.000761348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004896033 0.003984770 -0.003505376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000939665 -0.004801011 -0.000368040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003603606 0.003044069 0.005239331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122153 -0.002575142 0.000172614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002820921 0.003860451 0.003061166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003831776 0.001929770 -0.001389012</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092160447</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014818749</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677351970477</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677686526434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000334555957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677661661888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024864546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677689170815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027508927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677859344428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170173613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677857422636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001921792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677859630143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002207507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677860029423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000399280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677860259494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677860278855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677860279148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677860279206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677860279222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-901.677860279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.973501274885e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.242474715717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.874505873249e+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=397907023.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188554 IEndB=      188554 NGot=   402653184 MDV=    11402070</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402070 LenY=    11345933</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.973501274885D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3728S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T12:01:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.219232 -0.229197 -0.182391 -0.182396 0.112864 -0.146627 -0.051181 -0.062782 0.313371 -0.476785 -0.564966 -0.413326 -0.413733 0.460210 -0.795128 -0.427251 -0.434554 -0.851574 -0.714403 0.241573 0.250810 0.230602 0.231909 0.251994 0.208012 0.210246 0.271449 0.194483 0.199672 0.275265 0.217957 0.216835 0.222285 0.221403 0.235838 0.220148 0.218258 0.230382 0.222084 0.248911 0.229428 0.229538</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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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">1.13241 0.85927 0.94689 0.92552 0.97584 1.20503 1.22582 0.20129 0.36515 0.39177 1.13241 0.85929 0.94722 0.91881 1.00886 1.32025 1.07909 0.25192 0.44238 0.26782 1.13276 0.85882 0.99087 0.93563 1.01196 1.15328 1.12191 0.34410 0.33644 0.32168 1.13276 0.85880 0.99240 0.93530 1.04637 1.33502 0.90444 0.35344 0.43193 0.19886 1.15976 0.83046 0.90542 0.62056 0.94268 1.00031 0.93875 0.27927 0.16590 0.04487 1.17430 0.81399 0.72127 0.62260 0.84590 0.87678 0.90720 0.01087 0.03797 0.13727 1.17432 0.81414 0.72172 0.56197 0.85670 0.85418 0.90303 0.02381 0.00283 0.13754 1.17459 0.81387 0.75797 0.57731 0.88721 0.88562 0.69960 0.03802 0.17467 0.04463 1.17448 0.81382 0.74493 0.48987 0.90611 0.72345 0.89729 0.00191 -0.02111 -0.03585 1.17424 0.81418 0.72195 0.66006 0.88996 0.86284 0.93076 0.09976 0.09705 0.21969 1.17428 0.81409 0.72259 0.67183 0.87639 0.88027 0.91227 0.14040 0.12777 0.22653 1.17438 0.81404 0.74072 0.64074 0.73702 0.96494 0.89582 0.07221 0.21709 0.12547 1.17437 0.81406 0.74055 0.64642 0.72479 0.91593 0.96152 0.06194 0.15538 0.20557 1.17444 0.81409 0.75295 0.36914 0.90004 0.88812 0.76771 -0.12174 -0.16876 0.19495 1.17425 0.81429 0.72290 0.72232 0.91932 0.87519 0.91189 0.24435 0.15840 0.24113 1.17442 0.81407 0.74460 0.55573 0.89147 0.92409 0.77545 0.10192 0.15657 0.26687 1.17428 0.81423 0.72220 0.65465 0.83976 0.92061 0.90200 0.08191 0.17469 0.12739 1.17422 0.81430 0.72346 0.73857 0.88525 0.92323 0.91530 0.17542 0.25029 0.23252 1.17422 0.81437 0.72182 0.70354 0.90662 0.93431 0.87343 0.19525 0.23593 0.14283 0.51268 0.25152 0.51453 0.23126 0.51836 0.26082 0.51062 0.25543 0.50733 0.24906 0.51201 0.28217 0.51013 0.28467 0.50983 0.21331 0.51041 0.30562 0.51056 0.30282 0.51085 0.21225 0.51056 0.28105 0.51342 0.26205 0.51061 0.27141 0.51622 0.27458 0.51020 0.25027 0.51065 0.27865 0.50845 0.27500 0.51106 0.26101 0.50834 0.27276 0.50866 0.24841 0.51181 0.26126 0.50942 0.26278</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.228984 -0.228036 -0.207449 -0.189331 0.112038 -0.148155 -0.050232 -0.053476 0.305103 -0.470482 -0.546428 -0.382439 -0.400531 0.429056 -0.784027 -0.405189 -0.411724 -0.832557 -0.702305 0.235799 0.254213 0.220827 0.233945 0.243608 0.205825 0.205207 0.276860 0.183969 0.186625 0.276909 0.208396 0.224535 0.217977 0.209191 0.239528 0.210695 0.216555 0.227934 0.218897 0.242931 0.226930 0.227792</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">-5.30488479e-01 2.07964783e+00 -4.38311554e-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">-1.3484 5.2859 -1.1141</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5678</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.1222 -118.2541 -118.7874</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.5465 2.3090 0.0895</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9324 -5.1996 -5.7328 -12.5465 2.3090 0.0895</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.2701 -8.3922 -15.0352 15.6951 39.7647 -2.7284 -6.9314 4.8121 -6.7877 -2.4496</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6618.8556 -1281.3765 -600.3341 -71.1973 69.6869 -38.0798 -11.5538 76.9012 -4.5679 -1408.8357 -1253.8486 -316.7241 0.7143 22.0091 13.9463</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">-901.6778603</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.031E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.83E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.1279558,-3.8657473,-4.2622085,-9.3280383,1.7166805,0.0665459</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H23N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5304885 2.0796478 -0.4383116</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.62470254"
                        y3="-0.16915901"
                        z3="-1.46149504">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000068581 0.000109815 -0.000103048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000045639 0.000060228 -0.000101383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000134666 -0.000358381 -0.000159226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032141 0.000053750 0.000054821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003423 0.000193309 0.000167366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000089347 0.000024854 0.000093513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000094485 -0.000019482 -0.000107707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000090181 -0.000122450 0.000073994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000267391 0.000038446 -0.000150336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000076963 0.000026867 0.000007754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009248 -0.000022128 0.000099680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000133784 -0.000012131 -0.000038226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000046707 0.000012291 0.000076936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000097902 0.000001471 0.000039959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031483 -0.000024973 0.000040234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000051114 -0.000036867 -0.000040633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000126320 0.000056216 0.000097399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002014 -0.000004870 0.000033008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000032481 -0.000031301 0.000036555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000064803 -0.000010353 -0.000036931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007739 -0.000012630 0.000017229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011083 0.000033190 0.000025148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000392 0.000003711 -0.000010165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000034318 0.000015328 0.000003808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003937 0.000016981 -0.000002737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011130 0.000008500 -0.000021357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002742 -0.000002557 0.000055051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000036051 -0.000000712 -0.000024784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012552 -0.000011456 0.000005200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000071935 -0.000032494 -0.000018495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000023037 -0.000017754 -0.000015042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000012299 0.000057927 -0.000014648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007228 0.000008740 0.000021899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000021555 -0.000002376 0.000001987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007746 -0.000007882 -0.000027609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000055044 -0.000019221 -0.000031620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000013057 0.000000956 -0.000012363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000015233 -0.000002373 0.000022233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008681 0.000034110 -0.000009566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000037735 -0.000015107 0.000003401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000014783 0.000003112 -0.000010131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000001191 0.000007699 -0.000041168</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.40293911"
                        y3="0.59965731"
                        z3="0.80692311"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.30439922"
                        y3="-2.08269218"
                        z3="-0.51573854"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.63292504"
                        y3="-1.52942579"
                        z3="1.58419869"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.86493648"
                        y3="-1.24546522"
                        z3="0.35561129"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59198048"
                        y3="0.29219921"
                        z3="-0.56861513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.47532128"
                        y3="1.17142652"
                        z3="0.36456035"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.12214576"
                        y3="0.71445484"
                        z3="-0.55659029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.70065312"
                        y3="0.23569553"
                        z3="-0.11984803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.74656272"
                        y3="-1.20778229"
                        z3="-0.20630446"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.96289852"
                        y3="0.7882549"
                        z3="0.15806993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03345192"
                        y3="0.22558203"
                        z3="-1.51936657"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8099783"
                        y3="1.00877214"
                        z3="0.87763696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.22041685"
                        y3="-0.71316618"
                        z3="0.12531052"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2823229"
                        y3="2.69043503"
                        z3="0.15670232"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.19894963"
                        y3="-1.60025922"
                        z3="-0.02420209"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.13885458"
                        y3="0.82087071"
                        z3="-0.22145864"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.66557698"
                        y3="-1.14947881"
                        z3="0.26853114"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.94031055"
                        y3="0.84134524"
                        z3="1.09826368"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.94298997"
                        y3="0.44072032"
                        z3="-1.6118841"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.19262846"
                        y3="0.92373584"
                        z3="1.40722411"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.02998576"
                        y3="1.76511367"
                        z3="-0.90424823"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.28383398"
                        y3="-1.82571395"
                        z3="-0.99831202"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.17062099"
                        y3="-1.42038881"
                        z3="0.71746279"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.56823981"
                        y3="1.24473074"
                        z3="0.96928767"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.33674277"
                        y3="1.24820025"
                        z3="-0.78428523"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52868839"
                        y3="-0.49993233"
                        z3="-2.1809197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.1278468"
                        y3="1.25108954"
                        z3="-1.94163998"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.90760492"
                        y3="2.09193113"
                        z3="0.63970482"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.11245703"
                        y3="0.82617135"
                        z3="1.9174339"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.4129466"
                        y3="2.97099013"
                        z3="-0.90732682"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.2836434"
                        y3="3.02870568"
                        z3="0.48703678"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.03035509"
                        y3="3.25646549"
                        z3="0.7430433"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.4204588"
                        y3="-2.67745161"
                        z3="-0.02029758"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.68850302"
                        y3="0.23784374"
                        z3="-0.98476356"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.04298524"
                        y3="1.85298307"
                        z3="-0.61207274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.30291575"
                        y3="-0.68167843"
                        z3="-0.50901578"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7736656"
                        y3="-2.24491978"
                        z3="0.18276303"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.08374663"
                        y3="-0.83905656"
                        z3="1.2473638"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.06671065"
                        y3="-0.17147346"
                        z3="1.51913326"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.45761231"
                        y3="1.47028893"
                        z3="1.86708558"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.947418"
                        y3="1.2551813"
                        z3="0.91483955"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.15409999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23NO4/c1-4-14(15(16)17)8-18-13(19-9-14)12-6-5-10(2)7-11(12)3/h5,11-13H,4,6-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,17,16,10,11,12,13,14,7,6,8,9,5,3,4,1,2/E:(8,9)(16,17)(18,19)/CRV:5.3,10.3,16.1,17.1/rA:42OOO1O1NCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s11;s7;s10s14;s9;s14;s17;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s17;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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250532</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H23NO4)]</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="-0.6247"
                        y3="-0.16916"
                        z3="-1.4615"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.40294"
                        y3="0.59966"
                        z3="0.80692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3044"
                        y3="-2.08269"
                        z3="-0.51574"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.63293"
                        y3="-1.52943"
                        z3="1.5842"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.86494"
                        y3="-1.24547"
                        z3="0.35561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59198"
                        y3="0.2922"
                        z3="-0.56862"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.47532"
                        y3="1.17143"
                        z3="0.36456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.12215"
                        y3="0.71446"
                        z3="-0.55659"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.70065"
                        y3="0.2357"
                        z3="-0.11985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.74656"
                        y3="-1.20778"
                        z3="-0.2063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.9629"
                        y3="0.78826"
                        z3="0.15807"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03345"
                        y3="0.22558"
                        z3="-1.51937"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.80998"
                        y3="1.00877"
                        z3="0.87764"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.22042"
                        y3="-0.71317"
                        z3="0.12531"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.28232"
                        y3="2.69044"
                        z3="0.1567"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.19895"
                        y3="-1.60026"
                        z3="-0.0242"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.13886"
                        y3="0.82087"
                        z3="-0.22146"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.66558"
                        y3="-1.14948"
                        z3="0.26853"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.94031"
                        y3="0.84135"
                        z3="1.09826"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.94299"
                        y3="0.44072"
                        z3="-1.61188"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.19263"
                        y3="0.92374"
                        z3="1.40722"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.02999"
                        y3="1.76511"
                        z3="-0.90425"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.28383"
                        y3="-1.82571"
                        z3="-0.99831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.17062"
                        y3="-1.42039"
                        z3="0.71746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.56824"
                        y3="1.24473"
                        z3="0.96929"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.33674"
                        y3="1.2482"
                        z3="-0.78429"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52869"
                        y3="-0.49993"
                        z3="-2.18092"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.12785"
                        y3="1.25109"
                        z3="-1.94164"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.90761"
                        y3="2.09193"
                        z3="0.63971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.11246"
                        y3="0.82617"
                        z3="1.91743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.41295"
                        y3="2.97099"
                        z3="-0.90733"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.28364"
                        y3="3.02871"
                        z3="0.48704"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.03036"
                        y3="3.25646"
                        z3="0.74304"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.42046"
                        y3="-2.67745"
                        z3="-0.0203"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.6885"
                        y3="0.23784"
                        z3="-0.98476"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.04298"
                        y3="1.85298"
                        z3="-0.61207"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.30292"
                        y3="-0.68168"
                        z3="-0.50902"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.77367"
                        y3="-2.24492"
                        z3="0.18276"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.08375"
                        y3="-0.83906"
                        z3="1.24736"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.06671"
                        y3="-0.17147"
                        z3="1.51913"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.45761"
                        y3="1.47029"
                        z3="1.86709"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.94742"
                        y3="1.25518"
                        z3="0.91484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C14H23NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.15409999999986</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/C14H23NO4/c1-4-14(15(16)17)8-18-13(19-9-14)12-6-5-10(2)7-11(12)3/h5,11-13H,4,6-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,17,16,10,11,12,13,14,7,6,8,9,5,3,4,1,2/E:(8,9)(16,17)(18,19)/CRV:5.3,10.3,16.1,17.1/rA:42OOO1O1NCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s11;s7;s10s14;s9;s14;s17;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s17;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-18404.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=000250532-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250532</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000351 0.000081 0.022371 0.007893</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">-4.122773e-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">1568.9408075580</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.624703"
                                 y3="-0.169159"
                                 z3="-1.461495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.402939"
                                 y3="0.599657"
                                 z3="0.806923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.304399"
                                 y3="-2.082692"
                                 z3="-0.515739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.632925"
                                 y3="-1.529426"
                                 z3="1.584199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.864936"
                                 y3="-1.245465"
                                 z3="0.355611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.59198"
                                 y3="0.292199"
                                 z3="-0.568615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.475321"
                                 y3="1.171427"
                                 z3="0.36456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.122146"
                                 y3="0.714455"
                                 z3="-0.55659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.700653"
                                 y3="0.235696"
                                 z3="-0.119848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.746563"
                                 y3="-1.207782"
                                 z3="-0.206304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.962899"
                                 y3="0.788255"
                                 z3="0.15807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.033452"
                                 y3="0.225582"
                                 z3="-1.519367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.809978"
                                 y3="1.008772"
                                 z3="0.877637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.220417"
                                 y3="-0.713166"
                                 z3="0.125311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.282323"
                                 y3="2.690435"
                                 z3="0.156702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.19895"
                                 y3="-1.600259"
                                 z3="-0.024202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.138855"
                                 y3="0.820871"
                                 z3="-0.221459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.665577"
                                 y3="-1.149479"
                                 z3="0.268531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.940311"
                                 y3="0.841345"
                                 z3="1.098264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.94299"
                                 y3="0.44072"
                                 z3="-1.611884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.192628"
                                 y3="0.923736"
                                 z3="1.407224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.029986"
                                 y3="1.765114"
                                 z3="-0.904248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.283834"
                                 y3="-1.825714"
                                 z3="-0.998312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.170621"
                                 y3="-1.420389"
                                 z3="0.717463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.56824"
                                 y3="1.244731"
                                 z3="0.969288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.336743"
                                 y3="1.2482"
                                 z3="-0.784285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.528688"
                                 y3="-0.499932"
                                 z3="-2.18092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.127847"
                                 y3="1.25109"
                                 z3="-1.94164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.907605"
                                 y3="2.091931"
                                 z3="0.639705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.112457"
                                 y3="0.826171"
                                 z3="1.917434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.412947"
                                 y3="2.97099"
                                 z3="-0.907327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.283643"
                                 y3="3.028706"
                                 z3="0.487037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.030355"
                                 y3="3.256465"
                                 z3="0.743043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.420459"
                                 y3="-2.677452"
                                 z3="-0.020298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.688503"
                                 y3="0.237844"
                                 z3="-0.984764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.042985"
                                 y3="1.852983"
                                 z3="-0.612073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.302916"
                                 y3="-0.681678"
                                 z3="-0.509016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.773666"
                                 y3="-2.24492"
                                 z3="0.182763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.083747"
                                 y3="-0.839057"
                                 z3="1.247364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.066711"
                                 y3="-0.171473"
                                 z3="1.519133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.457612"
                                 y3="1.470289"
                                 z3="1.867086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.947418"
                                 y3="1.255181"
                                 z3="0.91484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H23NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23NO4/c1-4-14(15(16)17)8-18-13(19-9-14)12-6-5-10(2)7-11(12)3/h5,11-13H,4,6-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,17,16,10,11,12,13,14,7,6,8,9,5,3,4,1,2/E:(8,9)(16,17)(18,19)/CRV:5.3,10.3,16.1,17.1/rA:42OOO1O1NCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s11;s7;s10s14;s9;s14;s17;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.405406 0.000000 3.425906 4.166881 0.000000 3.893525 3.179621 2.273042 0.000000 3.078791 3.109596 1.285818 1.282143 0.000000 2.433880 2.442609 5.442190 5.079641 4.804446 0.000000 3.839505 2.967657 6.690992 5.905616 5.861723 1.556968 0.000000 1.468813 1.465626 4.423450 4.148300 3.687283 1.529332 2.568029 0.000000 2.504694 2.504169 2.428201 2.454388 1.564253 4.316397 5.282135 2.896230 0.000000 2.877003 2.985603 5.135507 4.742285 4.645761 1.550841 2.552961 2.540950 4.676412 0.000000 4.958399 4.417819 7.842830 7.135151 7.127017 2.528913 1.549951 3.907374 6.692196 3.004842 0.000000 1.464153 2.865332 2.819699 3.615459 2.524062 3.748616 4.977232 2.410921 1.550456 4.250551 6.251929 0.000000 2.874706 1.467015 3.705663 2.760239 2.543036 3.765427 4.318969 2.424197 1.544644 4.328628 5.821728 2.531591 0.000000 5.127288 4.854227 7.675246 7.054285 7.109051 2.898443 2.579591 4.393053 6.990111 2.544517 1.523697 6.534301 6.316386 0.000000 4.387099 3.464790 7.378779 6.633599 6.482681 2.598883 1.545263 3.013245 5.561679 3.951570 2.538233 5.245057 4.482707 3.916847 0.000000 4.328300 4.301628 6.539717 6.050020 6.086119 2.541680 2.890851 3.886909 6.179417 1.515463 2.514327 5.739969 5.719241 1.361133 4.391240 0.000000 3.855790 3.881182 3.035391 3.324473 2.495120 5.765629 6.649333 4.275484 1.556014 6.225256 8.110704 2.543945 2.582051 8.505936 6.698493 7.729435 0.000000 6.597093 6.338472 9.052427 8.410736 8.531497 4.401527 3.946335 5.906327 8.489014 3.948106 2.581884 8.022619 7.804677 1.516367 5.118970 2.524509 10.012455 0.000000 5.118394 4.553135 3.719033 3.343758 3.035373 6.763939 7.459147 5.327580 2.620434 7.114429 8.952873 3.959922 3.142561 9.342488 7.514793 8.571402 1.544157 10.822971 0.000000 2.643410 3.373318 5.924883 5.919073 5.461722 1.110710 2.173394 2.122275 4.881765 2.175270 2.708053 3.983332 4.539291 3.088037 2.881711 2.874676 6.250331 4.463446 7.408457 0.000000 4.166692 2.683721 6.553907 5.416206 5.602703 2.159527 1.108339 2.861339 5.171996 2.710317 2.170852 5.187688 4.038384 2.904252 2.166351 3.071191 6.538415 4.201930 7.140102 3.067676 0.000000 2.098958 2.103685 5.067379 4.880743 4.322936 2.216507 2.870349 1.117092 3.175983 3.532897 4.245692 2.600463 2.629741 5.026708 2.707140 4.746182 4.270902 6.504591 5.382815 2.479396 3.315242 0.000000 2.569285 3.462153 4.620692 4.700867 4.402509 2.182922 3.501416 2.827914 4.571351 1.105999 3.917581 3.934933 4.596212 3.335238 4.767247 2.160414 6.083870 4.611058 7.088640 2.438787 3.764570 3.824790 0.000000 3.088142 2.562163 4.688842 3.902574 4.055522 2.182773 2.923062 2.698160 4.293072 1.109169 3.603865 4.240131 3.848435 3.186230 4.295254 2.167150 5.839123 4.525435 6.527169 3.079957 2.648621 3.770787 1.766632 0.000000 5.905459 5.015486 8.674992 7.741501 7.863192 3.482899 2.179766 4.730460 7.418974 3.919017 1.110353 7.128422 6.383239 2.160240 2.824141 3.309977 8.798354 2.725335 9.517978 3.768398 2.436875 4.992456 4.907790 4.325517 0.000000 5.204178 5.041541 8.339905 7.867731 7.705966 2.914477 2.188751 4.254357 7.140839 3.615929 1.113257 6.493495 6.371930 2.165145 2.680698 3.160066 8.505007 2.936509 9.474875 2.658382 3.083053 4.398854 4.337627 4.404650 1.768791 0.000000 2.062072 3.828199 2.424806 3.904721 2.665121 4.495209 5.857731 3.337680 2.195162 4.762135 7.019331 1.099673 3.485327 7.135446 6.228061 6.218359 2.859483 8.577162 4.285790 4.604838 6.098560 3.606083 4.206136 4.788815 7.958269 7.220852 0.000000 2.122990 3.309724 3.812030 4.518619 3.471808 4.079434 5.149181 2.696073 2.162882 4.905965 6.459116 1.113055 2.847469 6.959242 5.091596 6.338890 2.681094 8.448967 4.161594 4.163791 5.476181 2.396127 4.690006 5.008744 7.301447 6.567374 1.812183 0.000000 3.342665 2.125762 4.551215 3.812136 3.483591 4.116572 4.486989 2.729185 2.156723 4.995676 6.032774 2.856692 1.113273 6.759129 4.259929 6.336398 2.708445 8.246065 3.312333 4.756389 4.331937 2.452764 5.311904 4.670965 6.539338 6.459993 3.880647 2.723759 0.000000 3.823775 2.051096 3.975241 2.435317 2.701331 4.493152 4.855752 3.335675 2.201171 4.851728 6.325089 3.489778 1.098187 6.759183 5.088197 6.153743 2.946384 8.192673 2.944151 5.389927 4.336311 3.630453 5.202774 4.155185 6.760613 7.004968 4.327621 3.882428 1.810167 0.000000 4.403970 4.060922 7.640752 7.205711 6.872376 2.822168 2.204544 3.234615 5.852424 4.289247 2.881276 5.261399 4.986932 4.231583 1.108121 4.721655 6.929613 5.379638 7.913797 2.668244 3.097892 2.724347 4.928645 4.844329 3.338704 2.585370 6.171636 4.964541 4.672603 5.749679 0.000000 4.202963 2.974418 6.941331 6.108996 5.957895 2.949228 2.210109 2.791772 4.903451 4.317736 3.508027 4.783961 3.715265 4.770440 1.104948 5.035582 5.897456 6.058574 6.625387 3.396745 2.470607 2.293024 5.076579 4.456491 3.768781 3.756046 5.839790 4.549358 3.329402 4.293098 1.795246 0.000000 5.473056 4.341684 8.379752 7.462241 7.427781 3.546300 2.190593 4.075358 6.535601 4.741190 2.702571 6.320355 5.338451 4.189965 1.106227 4.919843 7.632821 5.155764 8.336096 3.828376 2.566037 3.781981 5.649000 5.033113 2.542312 2.841216 7.318677 6.151106 5.074472 5.808101 1.785052 1.780005 0.000000 4.973120 5.103147 6.769263 6.366776 6.457405 3.530271 3.981868 4.761461 6.779702 2.235275 3.512432 6.357669 6.461579 2.125924 5.490072 1.099739 8.331984 2.731058 9.139781 3.799876 4.063735 5.694149 2.499427 2.680722 4.204783 4.102925 6.693447 7.064609 7.181287 6.829593 5.805756 6.114214 5.995518 0.000000 4.111860 4.659089 2.742374 3.734731 2.705958 6.294490 7.349328 4.853126 2.167863 6.641228 8.743899 2.708366 3.514082 9.028042 7.477337 8.155564 1.106647 10.521520 2.183260 6.664168 7.317241 4.903144 6.318802 6.322709 9.514170 9.083836 2.576801 2.915345 3.716172 3.924907 7.609644 6.754379 8.466295 8.670894 0.000000 4.061432 4.102964 4.005537 4.272303 3.453200 5.847287 6.626209 4.318291 2.158647 6.561387 8.113011 2.740409 2.813938 8.684047 6.426652 8.044631 1.107712 10.200315 2.180334 6.231052 6.619964 4.024580 6.485136 6.297961 8.776324 8.403289 3.207894 2.407857 2.486743 3.343604 6.558672 5.564471 7.337455 8.750888 1.778838 0.000000 7.011547 6.952842 9.708933 9.216804 9.225776 4.810915 4.341384 6.336669 9.058547 4.596604 2.842778 8.446239 8.402349 2.177192 5.289565 3.273139 10.553242 1.108881 11.459193 4.635197 4.810800 6.800636 5.171017 5.328264 2.984214 2.768761 8.990302 8.767312 8.742146 8.887056 5.350934 6.320773 5.271269 3.539847 11.040070 10.652361 0.000000 6.924702 6.828737 9.106343 8.552586 8.697944 4.948539 4.752216 6.422166 8.835107 4.176672 3.532653 8.363714 8.281366 2.182236 6.045485 2.662252 10.383667 1.104097 11.187157 5.010738 4.935942 7.137531 4.661466 4.706780 3.774829 3.898951 8.806876 8.897701 8.832836 8.638959 6.299877 6.932822 6.172917 2.401229 10.815924 10.667296 1.789522 0.000000 7.265671 6.658902 9.632884 8.750454 9.002184 4.975288 4.223994 6.419372 8.954890 4.589147 2.886642 8.641596 8.115545 2.178727 5.300725 3.243202 10.460134 1.108757 11.152392 5.192205 4.274787 6.984903 5.390336 4.975696 2.591575 3.396507 9.275892 9.053659 8.533560 8.390455 5.712611 6.211174 5.133307 3.475596 11.053664 10.642147 1.776984 1.790524 0.000000 5.349354 4.780445 3.301395 2.787756 2.712021 6.993701 7.747171 5.658421 2.906936 7.104349 9.181908 4.311704 3.522897 9.406749 8.003439 8.529037 2.208014 10.849079 1.104042 7.701555 7.342344 5.915382 7.028760 6.411457 9.753986 9.784996 4.498871 4.757894 3.984513 3.143494 8.468062 7.185636 8.826979 8.982307 2.565167 3.112632 11.560368 11.117502 11.173730 0.000000 5.334645 4.280458 4.430737 3.522470 3.492348 6.627073 7.100173 5.236380 2.925582 7.068437 8.619218 4.346713 2.863909 9.116438 7.059808 8.463343 2.210287 10.578162 1.104380 7.357374 6.688489 5.231738 7.213761 6.430759 9.073198 9.188023 4.897844 4.470151 2.897488 2.432524 7.560030 6.106980 7.779688 9.101098 3.115330 2.542558 11.227902 11.014480 10.809134 1.785345 0.000000 6.000584 5.584139 4.491492 4.380404 4.008449 7.744062 8.441111 6.268740 3.556882 8.156010 9.950131 4.722771 4.144938 10.386656 8.388287 9.627637 2.179610 11.876942 1.104160 8.325036 8.161657 6.211692 8.089689 7.606846 10.515804 10.423581 4.934761 4.769551 4.134724 3.987000 8.726969 7.457657 9.199732 10.202804 2.495664 2.513105 12.483969 12.254405 12.216601 1.782177 1.781170 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H23NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.545684"
                                 y3="-0.255082"
                                 z3="1.505061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.372603"
                                 y3="0.59792"
                                 z3="-0.73735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.234951"
                                 y3="-2.146589"
                                 z3="0.542313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.607921"
                                 y3="-1.512821"
                                 z3="-1.548594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.816723"
                                 y3="-1.275531"
                                 z3="-0.306022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.650672"
                                 y3="0.250532"
                                 z3="0.586288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.511264"
                                 y3="1.16818"
                                 z3="-0.331019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.178987"
                                 y3="0.665187"
                                 z3="0.618852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.649741"
                                 y3="0.187959"
                                 z3="0.220478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.804827"
                                 y3="-1.23425"
                                 z3="0.165854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.004382"
                                 y3="0.785513"
                                 z3="-0.168195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.954781"
                                 y3="0.129824"
                                 z3="1.60524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.782614"
                                 y3="1.001936"
                                 z3="-0.765147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.269319"
                                 y3="-0.714717"
                                 z3="-0.195989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.315542"
                                 y3="2.677463"
                                 z3="-0.063442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.25507"
                                 y3="-1.612089"
                                 z3="-0.059223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.088279"
                                 y3="0.761402"
                                 z3="0.371971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.713309"
                                 y3="-1.137831"
                                 z3="-0.383694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.915925"
                                 y3="0.826243"
                                 z3="-0.930034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.021696"
                                 y3="0.362376"
                                 z3="1.627205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.209005"
                                 y3="0.957573"
                                 z3="-1.376341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.029032"
                                 y3="1.701512"
                                 z3="1.008005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.360763"
                                 y3="-1.883366"
                                 z3="0.943473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.211586"
                                 y3="-1.415724"
                                 z3="-0.753597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.591379"
                                 y3="1.274744"
                                 z3="-0.973782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.394812"
                                 y3="1.212403"
                                 z3="0.782947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.433452"
                                 y3="-0.622165"
                                 z3="2.249186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.045411"
                                 y3="1.138572"
                                 z3="2.066875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.880406"
                                 y3="2.075067"
                                 z3="-0.485499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.104894"
                                 y3="0.856164"
                                 z3="-1.804811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.46604"
                                 y3="2.919323"
                                 z3="1.007438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.30896"
                                 y3="3.0224"
                                 z3="-0.361302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.049178"
                                 y3="3.268642"
                                 z3="-0.643118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.481348"
                                 y3="-2.687224"
                                 z3="-0.107271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.619974"
                                 y3="0.147766"
                                 z3="1.123916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.989344"
                                 y3="1.778918"
                                 z3="0.798467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.363864"
                                 y3="-0.695631"
                                 z3="0.397878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.828059"
                                 y3="-2.235103"
                                 z3="-0.340586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.110502"
                                 y3="-0.789367"
                                 z3="-1.358452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.046073"
                                 y3="-0.171039"
                                 z3="-1.385444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.451484"
                                 y3="1.485614"
                                 z3="-1.684475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.921052"
                                 y3="1.227725"
                                 z3="-0.711628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H23NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H23NO4/c1-4-14(15(16)17)8-18-13(19-9-14)12-6-5-10(2)7-11(12)3/h5,11-13H,4,6-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,15,17,16,10,11,12,13,14,7,6,8,9,5,3,4,1,2/E:(8,9)(16,17)(18,19)/CRV:5.3,10.3,16.1,17.1/rA:42OOO1O1NCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s2s6;s5;s6;s7;s1s9;s2s9;s11;s7;s10s14;s9;s14;s17;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s17;s17;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">0.8318334 0.1863210 0.1713625</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= 12880 NPrTT= 64729 LenC2= 11411 LenP2D= 36397.</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= 236 RedAO= T EigKep= 1.57D-03 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 229 229 229 229 230 MxSgAt= 42 MxSgA2= 42.</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">-901.159935883799</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.276764754489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116828870690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.020985743939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.255779010550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.483198499169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.462212755231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.607660814859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124462315690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.467697858095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.139962956765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.624222766340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156524908245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.669358066421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045135300081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.676100682815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006742616394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677663625012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001562942197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677711745373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048120361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677715858295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004112923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677883848323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167990028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677883474560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000373764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677883050092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000424468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677884347666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001297574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677884556296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677884560846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677884561127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.677884561183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-901.677884561</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.973500149769e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.242474531550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.874505824454e+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=397907419.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188950 IEndB=      188950 NGot=   939524096 MDV=   548272586</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272586 LenY=   548216449</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=  27966 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523436 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=397730752.</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= 27966 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.22D+02 9.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.30D+02 6.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.87D-01 7.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.17D-04 9.04D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 9.24D-09 6.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.36D-13 5.78D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.35D-16 1.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 575 with 129 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 167.70 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">206.728 -2.330 158.836 5.993 -2.514 137.522</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.840 -28.976 279.034 27.966 -20.131 300.750</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">PT3656.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T12:17:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.80878 -18.80720 -18.78217 -18.78155 -14.20821 -10.00012 -9.98605 -9.96933 -9.96883 -9.93500 -9.90727 -9.90225 -9.89787 -9.89267 -9.88836 -9.88267 -9.87961 -9.87959 -9.87878 -1.11609 -0.98809 -0.96278 -0.92490 -0.79667 -0.75886 -0.70977 -0.69309 -0.67885 -0.65051 -0.64097 -0.62033 -0.60849 -0.58957 -0.56724 -0.53893 -0.51498 -0.50841 -0.48674 -0.47549 -0.46692 -0.45524 -0.44849 -0.44389 -0.42235 -0.41082 -0.40857 -0.40384 -0.39008 -0.38598 -0.38079 -0.37202 -0.36603 -0.36225 -0.36009 -0.34479 -0.34303 -0.33666 -0.33169 -0.32715 -0.32018 -0.31225 -0.30389 -0.29578 -0.28795 -0.27511 -0.27078 -0.26383 -0.25724 -0.25606 -0.24454 -0.23553 -0.22765 -0.18826</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.12899 0.00403 0.02669 0.03677 0.04100 0.06343 0.07727 0.08720 0.09525 0.10547 0.10689 0.11234 0.11361 0.12306 0.12682 0.13030 0.13509 0.14019 0.14142 0.14593 0.14807 0.15314 0.15842 0.16008 0.16384 0.16460 0.17084 0.17259 0.17916 0.18255 0.18517 0.18949 0.19325 0.19833 0.20006 0.20932 0.21402 0.21957 0.22907 0.23680 0.24030 0.25313 0.25466 0.25707 0.26139 0.26640 0.27168 0.28310 0.29788 0.29939 0.31661 0.32019 0.32380 0.32978 0.33507 0.34097 0.34640 0.35455 0.36352 0.36726 0.37230 0.38011 0.38946 0.39544 0.40782 0.41882 0.42501 0.43372 0.44512 0.45383 0.46212 0.46589 0.48040 0.49428 0.50411 0.50758 0.52473 0.52979 0.53399 0.54324 0.54859 0.56651 0.57335 0.58905 0.60522 0.62793 0.63662 0.66707 0.68862 0.70714 0.72470 0.73035 0.73954 0.75429 0.78113 0.81901 0.83069 0.84234 0.85768 0.87173 0.89120 0.89292 0.90777 0.92804 0.94579 0.96426 0.96842 0.98583 0.99093 1.00271 1.02110 1.02916 1.04477 1.05661 1.05724 1.06525 1.07095 1.09234 1.10055 1.10284 1.11155 1.12774 1.14051 1.14477 1.15027 1.16068 1.17684 1.20096 1.23320 1.25631 1.26291 1.28403 1.28530 1.31592 1.34841 1.37959 1.41131 1.44724 1.49695 1.56111 1.62081 1.71544 1.76769 1.86556 22.40634 22.44530 22.52554 22.56718 22.57632 22.59156 22.62096 22.63219 22.63323 22.65298 22.67070 22.69139 22.70936 22.76065 31.29284 41.45419 41.53957 41.54252 41.56993</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.228975 -0.228001 -0.207443 -0.189320 0.112096 -0.148121 -0.050166 -0.053487 0.304698 -0.470502 -0.546462 -0.382373 -0.400453 0.429107 -0.784062 -0.405238 -0.411612 -0.832541 -0.702253 0.235795 0.254202 0.220811 0.233954 0.243612 0.205818 0.205201 0.276874 0.183975 0.186635 0.276900 0.208386 0.224543 0.217982 0.209208 0.239526 0.210689 0.216543 0.227933 0.218889 0.242927 0.226921 0.227782</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 N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.228975 -0.228001 -0.207443 -0.189320 0.112096 0.087674 0.204036 0.167324 0.304698 0.007065 -0.135443 0.078477 0.063083 0.429107 -0.133151 -0.196030 0.038603 -0.169176 -0.004623</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">5.31026595e-01 2.05930499e+00 5.25236058e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06727583e+02 -2.32967206e+00 1.58835747e+02 5.99330424e+00 -2.51424613e+00 1.37521794e+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">-0.0003 0.0003 0.0004 3.8811 7.9939 13.9725 35.0302 41.0399 50.7252</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">34.9668 40.9654 50.6983 59.1558 75.5183 106.6209 121.5741 142.8877 166.8314 174.9946 178.5992 211.5210 219.0971 229.3069 263.1959 265.0299 275.8923 298.2212 325.0540 357.8960 373.6936 378.1916 405.9968 423.2855 448.0186 461.3730 467.8047 497.4877 521.9234 541.9961 595.9319 608.8668 678.1690 718.5322 764.8079 770.1837 779.3527 795.2759 846.2569 853.2563 871.6851 883.6193 907.8506 916.5992 919.6756 952.3888 959.0615 970.2916 984.7779 1019.0157 1031.2568 1039.5206 1056.0712 1065.8552 1071.2581 1089.2594 1098.2053 1102.7496 1136.0454 1140.8451 1155.9669 1165.8330 1186.4742 1199.2947 1220.3926 1228.7177 1240.2156 1257.7775 1282.2328 1292.3637 1301.1260 1312.8605 1321.0369 1323.2609 1336.2289 1339.4452 1351.6787 1360.2746 1362.4153 1368.2338 1376.0965 1385.4740 1395.7713 1402.2014 1410.2059 1440.9031 1446.1791 1453.5904 1461.6028 1466.1154 1467.4451 1473.3329 1475.4829 1484.7760 1485.5509 1487.2128 1700.9968 2894.7163 2930.9407 2939.4200 2949.0420 2954.3950 2964.7178 2970.1420 2978.0813 2981.0864 2991.6889 2994.2909 3005.4351 3023.4672 3036.0208 3045.7877 3057.1257 3068.6095 3075.4451 3088.7483 3094.2382 3096.9292 3110.2760 3121.2596</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.9626 4.2478 5.1638 5.0878 2.5866 3.9391 2.2446 3.4553 2.9957 4.2117 1.2392 2.0630 2.3800 1.4920 2.4026 1.9801 1.8244 2.3370 2.6537 3.6419 2.6022 2.4930 2.8079 2.5860 3.2023 3.6960 3.7098 3.7518 4.6287 5.4804 6.1730 4.2094 4.2408 3.1945 8.2212 2.1113 1.5232 1.4867 2.8636 2.9567 2.9186 2.4183 1.7128 1.7230 2.2396 1.7481 2.2241 5.9044 1.5370 2.3302 1.5643 1.9339 2.0674 2.1596 2.7778 2.2594 2.5153 2.6101 1.4444 2.2192 2.1190 1.9296 1.8102 2.3643 4.9519 1.6033 1.2224 1.2441 1.2521 1.3723 1.4131 1.2896 1.3586 1.2438 1.3092 1.4374 1.4276 1.4019 2.0458 1.6111 1.3119 1.2170 1.2421 1.9098 1.9562 1.1673 1.0862 1.0851 1.0503 1.1024 1.0899 1.0590 1.0579 1.0450 1.0555 1.0459 6.6091 1.0824 1.0632 1.0694 1.0694 1.0379 1.0378 1.0788 1.0696 1.0867 1.0586 1.0376 1.0884 1.0966 1.0965 1.1012 1.0980 1.0989 1.0978 1.0994 1.1007 1.0907 1.0939 1.0927</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0036 0.0042 0.0078 0.0105 0.0087 0.0264 0.0195 0.0416 0.0491 0.0760 0.0233 0.0544 0.0673 0.0462 0.0981 0.0819 0.0818 0.1225 0.1652 0.2748 0.2141 0.2101 0.2727 0.2730 0.3787 0.4635 0.4783 0.5471 0.7429 0.9485 1.2916 0.9194 1.1491 0.9717 2.8333 0.7379 0.5451 0.5540 1.2083 1.2683 1.3066 1.1125 0.8317 0.8529 1.1161 0.9342 1.2053 3.2752 0.8782 1.4256 0.9802 1.2313 1.3585 1.4455 1.8782 1.5794 1.7873 1.8701 1.0983 1.7018 1.6683 1.5452 1.5014 2.0036 4.3453 1.4262 1.1078 1.1596 1.2129 1.3504 1.4095 1.3096 1.3969 1.2832 1.3773 1.5194 1.5367 1.5283 2.2373 1.7771 1.4637 1.3764 1.4257 2.2124 2.2921 1.4280 1.3385 1.3508 1.3220 1.3961 1.3827 1.3543 1.3570 1.3574 1.3724 1.3629 11.2667 5.3439 5.3814 5.4439 5.4796 5.3373 5.3742 5.6069 5.5892 5.6898 5.5824 5.4809 5.7921 5.9063 5.9551 6.0187 6.0459 6.0966 6.1176 6.1800 6.2090 6.1636 6.2349 6.2721</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">1.4205 1.3437 0.2349 0.4821 0.2948 0.3180 0.2483 0.6229 0.8966 1.5748 1.1237 0.8197 0.6964 0.4381 2.4042 3.6952 0.8444 1.4130 1.0358 2.6839 9.1463 2.4925 2.7689 3.7636 0.5069 2.1937 0.8947 2.2206 3.5782 9.1030 6.3058 1.8590 0.2868 6.6768 17.4876 14.1637 6.8775 24.3700 9.5106 22.5364 14.2213 37.3119 0.8090 3.9079 4.7601 8.7634 51.6622 19.5661 0.9774 46.4498 0.9939 21.9709 1.8965 6.2114 87.1421 26.9510 7.0154 37.7582 18.5571 11.6662 2.7646 3.8880 10.7166 7.8461 46.8303 10.0224 1.4677 16.1654 1.8748 8.1302 1.9908 4.1858 0.5818 3.9205 4.2135 0.8643 6.2149 16.5148 1.6203 7.9542 7.5230 13.9750 10.4341 114.0064 48.8084 2.7250 9.1670 5.4425 11.8575 9.3353 12.2262 14.5558 6.0603 12.7951 16.1741 12.7747 1.5920 52.8478 38.1550 15.7192 93.0436 59.1842 36.4965 9.2060 9.6183 33.8416 28.2555 16.5001 26.9038 32.6068 15.3658 5.7669 51.2258 50.1282 27.0103 32.9801 27.6727 45.5930 4.0752 4.2223</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H23NO4/c1-4-14(15(16)17)8-18-13(19-9-14)12-6-5-10(2)7-11(12)3/h5,11-13H,4,6-9H2,1-3H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
