<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.11087"
                        y3="0.19551"
                        z3="1.15266"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.84823"
                        y3="0.92353"
                        z3="-0.81036"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.15794"
                        y3="0.78377"
                        z3="1.41169"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.05494"
                        y3="2.41582"
                        z3="-0.69346"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.74463"
                        y3="0.10494"
                        z3="2.1365"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.39139"
                        y3="0.09727"
                        z3="-0.27614"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.02685"
                        y3="-1.3334"
                        z3="-0.74118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.90495"
                        y3="0.41825"
                        z3="-0.38075"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.38958"
                        y3="-1.17551"
                        z3="0.34905"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.04079"
                        y3="-1.93105"
                        z3="0.24748"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.18395"
                        y3="0.36925"
                        z3="0.49746"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.19815"
                        y3="-2.25171"
                        z3="-0.87172"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.4658"
                        y3="1.10819"
                        z3="-1.08649"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.46427"
                        y3="-0.17188"
                        z3="-1.6868"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.23397"
                        y3="-1.68319"
                        z3="-1.84939"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.66251"
                        y3="-0.05449"
                        z3="0.87157"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.11805"
                        y3="-1.69707"
                        z3="1.60139"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.24621"
                        y3="-1.43525"
                        z3="-0.89861"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.37463"
                        y3="1.18833"
                        z3="0.97652"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.09525"
                        y3="0.47717"
                        z3="0.91104"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.84521"
                        y3="3.48518"
                        z3="-1.25389"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.50897"
                        y3="-1.26035"
                        z3="-1.74789"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.99707"
                        y3="1.53934"
                        z3="-0.42588"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5740"
                        y3="-1.96283"
                        z3="1.25691"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.24392"
                        y3="-2.98386"
                        z3="-0.02544"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6677"
                        y3="-2.38978"
                        z3="0.12655"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8835"
                        y3="-3.25877"
                        z3="-1.20282"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.40253"
                        y3="1.0025"
                        z3="-2.18907"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.00802"
                        y3="0.36398"
                        z3="-2.54238"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.54762"
                        y3="0.04698"
                        z3="-1.7519"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.91951"
                        y3="-1.89332"
                        z3="-2.8899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.19068"
                        y3="-2.22348"
                        z3="-1.71282"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.12354"
                        y3="0.29577"
                        z3="1.78448"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6538"
                        y3="-1.16135"
                        z3="0.93206"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.17565"
                        y3="-2.79111"
                        z3="1.60005"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.14664"
                        y3="-1.32759"
                        z3="1.66412"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.59715"
                        y3="-1.39589"
                        z3="2.51936"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.36465"
                        y3="-2.50591"
                        z3="-1.08931"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.79063"
                        y3="-0.97983"
                        z3="-1.78881"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.2488"
                        y3="-1.00597"
                        z3="-0.80062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.12034"
                        y3="2.2597"
                        z3="0.97413"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.67194"
                        y3="0.92459"
                        z3="1.99768"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.23212"
                        y3="1.05373"
                        z3="0.30647"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.13435"
                        y3="1.58307"
                        z3="0.94703"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.70414"
                        y3="0.10999"
                        z3="0.06573"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.47987"
                        y3="4.36131"
                        z3="-0.70573"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.64661"
                        y3="3.57144"
                        z3="-2.32503"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.90913"
                        y3="3.31317"
                        z3="-1.05637"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.70904"
                        y3="-0.86069"
                        z3="2.26727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
               </bondArray>
               <formula concise="C 16 H 28 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</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/C16H28O5/c1-14(2)10-12-7-5-6-11(8-9-17)16(12)13(18-4)19-15(14,3)20-21-16/h11-13,17H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,21,15,14,12,16,20,10,8,7,13,9,11,6,5,4,2,3,1/E:(1,2)/rA:49OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s6;s6;;s7s9;s2s3s9;s7;s2s4s6;s8;s12s14;s8;s9;s9;s11;s5s16;s4;s7;s8;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s5;/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-2276.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=000190835.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 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">000190835</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 6 11 13 11 13 21 20 49 7 8 13 10 12 22 14 16 23 10 11 17 18 24 25 19 15 26 27 28 15 29 30 31 32 20 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4223 1.4594 1.4596 1.4218 1.4354 1.4259 1.443 1.436 0.9751 1.5614 1.5507 1.5535 1.5371 1.5365 1.1186 1.5385 1.5381 1.1258 1.5493 1.5654 1.5398 1.5356 1.1126 1.1064 1.5225 1.5336 1.1118 1.1058 1.1094 1.5374 1.1079 1.1072 1.1071 1.1072 1.5287 1.1165 1.1085 1.0956 1.0947 1.0976 1.0939 1.0988 1.095 1.1011 1.0958 1.0965 1.1072 1.1046 1.0962 1.0928 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">3 11 1 13 20 1 1 1 7 7 8 6 6 6 10 10 12 6 6 6 14 14 16 10 10 10 11 11 17 7 7 7 9 9 24 2 2 2 3 3 9 7 7 7 15 15 26 2 2 2 4 4 6 8 8 8 15 15 29 12 12 12 14 14 31 8 8 8 20 20 33 9 9 9 35 35 36 9 9 9 38 38 39 11 11 11 41 41 42 5 5 5 16 16 44 4 4 4 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">6 13 11 21 49 7 8 13 8 13 13 10 12 22 12 22 22 14 16 23 16 23 23 11 17 18 17 18 18 9 24 25 24 25 25 3 9 19 9 19 19 15 26 27 26 27 27 4 6 28 6 28 28 15 29 30 29 30 30 14 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">112.1858 116.551 113.7169 114.5038 110.7714 107.5649 103.8701 111.1507 115.5312 107.0427 111.633 109.9614 111.0605 108.8843 110.3751 108.6601 107.8292 109.4334 111.2339 106.7798 113.2188 108.5544 107.3629 111.9054 107.4573 110.4813 108.6195 108.4952 109.8533 115.2658 108.5367 109.4158 108.6445 108.6856 105.8817 107.255 108.6632 104.9224 116.056 101.7265 117.2559 111.7821 109.5502 110.0516 109.4626 109.8109 106.0166 110.2275 110.5287 103.6562 107.0968 110.1736 115.1467 114.3559 108.6848 109.2589 109.3974 109.5532 105.1862 113.4642 109.6904 108.9102 109.1791 109.7082 105.5896 112.0702 109.3632 110.3314 108.7962 110.6839 105.3569 111.2307 112.1347 111.2689 106.7206 107.4574 107.7805 111.5672 110.9072 111.8238 108.0167 107.4669 106.8354 110.0076 112.0811 110.6863 107.3894 107.38 109.1311 110.8375 102.4281 108.5201 112.4154 112.4115 109.7208 102.4493 109.8561 110.2086 111.5001 111.0358 111.4415</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="157">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">6 3 3 3 13 13 13 11 11 11 1 1 1 21 21 21 13 13 13 49 49 49 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 8 8 8 6 6 6 12 12 12 22 22 22 6 6 6 10 10 10 22 22 22 6 6 6 16 16 16 23 23 23 6 6 6 14 14 14 23 23 23 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 10 10 10 11 11 11 18 18 18 10 10 10 11 11 11 17 17 17 2 2 2 3 3 3 9 9 9 7 7 7 26 26 26 27 27 27 8 8 8 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">3 6 6 6 11 11 11 13 13 13 11 11 11 13 13 13 21 21 21 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">11 7 8 13 3 9 19 4 6 28 2 9 19 2 6 28 46 47 48 16 44 45 10 12 22 10 12 22 10 12 22 14 16 23 14 16 23 14 16 23 2 4 28 2 4 28 2 4 28 9 24 25 9 24 25 9 24 25 15 26 27 15 26 27 15 26 27 15 29 30 15 29 30 15 29 30 20 33 34 20 33 34 20 33 34 7 24 25 7 24 25 7 24 25 2 3 19 2 3 19 2 3 19 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 31 32 14 31 32 14 31 32 12 31 32 12 31 32 12 31 32 5 44 45 5 44 45 5 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">-39.1436 95.2179 -141.838 -21.6598 -29.7866 96.398 -137.4259 90.8878 -27.311 -151.2239 67.7823 -53.8767 177.6511 53.8034 174.0908 -59.9898 -170.9377 70.4567 -52.7105 -54.9925 -175.1034 68.9056 -21.5674 100.8983 -140.5151 -137.0256 -14.5598 104.0267 97.963 -139.5712 -20.9847 -157.7048 -31.8595 84.9842 -40.1607 85.6845 -157.4717 82.4441 -151.7106 -34.8669 55.4897 -64.6054 172.5083 -61.7069 178.198 55.3117 170.954 50.8589 -72.0274 -63.5305 58.5501 173.651 173.5995 -64.3199 50.781 55.5546 177.6352 -67.2639 57.6209 -63.8903 179.9228 179.8467 58.3354 -57.8514 -61.5998 176.889 60.7021 56.0518 -66.4919 179.2352 -68.6466 168.8097 54.5368 172.2413 49.6977 -64.5752 169.3396 48.6081 -66.8327 -66.9436 172.325 56.8842 52.8524 -67.8791 176.6801 47.3389 -74.6838 170.5455 166.4954 44.4727 -70.298 -73.6702 164.3071 49.5364 -77.3047 43.6031 164.0258 164.227 -74.8653 45.5575 44.8478 165.7555 -73.8217 51.7965 171.2183 -67.9779 173.0377 -67.5405 53.2632 -68.4368 50.985 171.7888 -53.1008 67.3643 -173.4955 -176.1173 -55.6521 63.488 65.2806 -174.2543 -55.1141 55.6237 175.0268 -62.8849 -56.0203 63.3827 -174.529 176.276 -64.3209 57.7674 -42.8173 79.5752 -165.3176 78.7445 -158.863 -43.7558 -165.2569 -42.8644 72.2428 -14.5821 -137.2574 107.4755 107.5732 -15.1021 -130.3692 -137.6066 99.7181 -15.5489 -175.6388 -61.6791 62.7198 -54.5796 59.3801 -176.221 60.731 174.6907 -60.9104</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16653 NPrTT= 83146 LenC2= 15341 LenP2D= 48977.</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= 266 RedAO= T EigKep= 8.96D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 294</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00159 0.00242 0.00285 0.00287 0.00370 0.00435 0.00483 0.00657 0.00919 0.01037 0.01117 0.01171 0.01216 0.01626 0.01882 0.02377 0.02593 0.03466 0.03587 0.03683 0.03859 0.03995 0.04281 0.04401 0.04516 0.04673 0.04748 0.04779 0.04814 0.04839 0.04959 0.05041 0.05133 0.05310 0.05321 0.05377 0.05498 0.05596 0.05613 0.05617 0.05670 0.05771 0.05930 0.05962 0.06345 0.06939 0.07133 0.08153 0.08268 0.08403 0.08448 0.08478 0.08846 0.09108 0.09187 0.09564 0.10010 0.10070 0.10554 0.10945 0.11669 0.11724 0.11811 0.12209 0.12597 0.13646 0.13935 0.14475 0.15358 0.15642 0.15852 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16021 0.16058 0.16137 0.16260 0.16386 0.17531 0.18601 0.19760 0.20337 0.21374 0.22235 0.22287 0.23337 0.25238 0.25432 0.26068 0.26755 0.27508 0.28015 0.28469 0.28583 0.28761 0.28935 0.29011 0.29515 0.29897 0.30448 0.30991 0.31288 0.31756 0.32226 0.32394 0.32569 0.32698 0.32825 0.32892 0.32901 0.32904 0.32948 0.32996 0.33052 0.33199 0.33491 0.33584 0.33930 0.33969 0.34068 0.34118 0.34165 0.34178 0.34189 0.34241 0.34292 0.34375 0.34493 0.34537 0.35422 0.36944 0.39446 0.40091 0.40448 0.42360 0.52222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.66424778D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00056127 0.00000033</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="309">2.93846 2.82055 2.82723 2.77094 2.77629 2.72541 2.77447 2.78360 1.87244 2.98133 2.96660 2.93436 2.92567 2.92558 2.09776 2.93414 2.94391 2.09245 2.95651 2.96904 2.93535 2.93489 2.08896 2.09465 2.89896 2.93274 2.09190 2.09269 2.10133 2.94256 2.09438 2.08993 2.09194 2.09136 2.91355 2.08494 2.09430 2.08984 2.08757 2.08785 2.09027 2.08354 2.08873 2.08137 2.07965 2.08343 2.08474 2.10102 2.07943 2.09942 2.08814 1.94865 2.00730 1.97862 1.97352 1.89574 1.91891 1.83368 1.90600 1.99744 1.88263 1.92384 1.93622 1.95084 1.87956 1.90853 1.90259 1.88464 1.88432 2.01133 1.83216 1.97257 1.89922 1.85633 1.94334 1.87048 1.91306 1.91399 1.91236 1.91004 2.06187 1.87936 1.88462 1.89689 1.86387 1.86896 1.91850 1.90675 1.84591 1.98889 1.77386 2.02123 1.97663 1.88863 1.90161 1.92636 1.91598 1.85008 1.97021 1.93343 1.80108 1.91287 1.91700 1.92683 1.97139 1.89982 1.91256 1.91127 1.92152 1.84271 1.96152 1.91700 1.90487 1.90073 1.92469 1.85184 1.94010 1.91995 1.94140 1.88679 1.89987 1.87368 1.91237 1.95520 1.93503 1.87595 1.88508 1.89797 1.90884 1.94405 1.95371 1.89802 1.87634 1.88084 1.89897 1.94969 1.90729 1.90229 1.89509 1.90972 1.96201 1.81918 1.92303 1.92561 1.93795 1.89146 1.84491 1.93872 1.93542 1.91621 1.92371 1.90439 -0.53176 1.54010 -2.58567 -0.52229 -0.44481 1.74963 -2.34683 1.54036 -0.61229 -2.67449 1.05995 -1.08692 3.00936 1.05303 -3.06616 -0.94642 3.09768 1.02013 -1.10074 -0.97766 -3.06321 1.19395 -0.39810 1.73706 -2.47883 -2.45663 -0.32148 1.74582 1.67867 -2.46936 -0.40205 -2.78451 -0.56102 1.47481 -0.67809 1.54540 -2.70195 1.44738 -2.61231 -0.57648 1.12972 -1.05564 3.11374 -0.95526 -3.14062 1.02876 3.13576 0.95040 -1.16340 -1.09279 1.06246 3.07510 3.03083 -1.09710 0.91553 0.97406 3.12931 -1.14124 0.98754 -1.15397 3.12517 3.13846 0.99695 -1.00710 -1.07674 3.06494 1.06089 1.12213 -1.00467 -3.01187 -1.12356 3.03282 1.02562 3.10167 0.97487 -1.03233 2.73681 0.64756 -1.42619 -1.36814 2.82580 0.75205 0.71472 -1.37452 2.83491 0.74297 -1.40349 2.86887 2.83607 0.68961 -1.32122 -1.37585 2.76087 0.75005 -1.25563 0.89763 2.94641 2.96040 -1.16953 0.87925 0.86360 3.01686 -1.21755 0.84503 2.92537 -1.23403 2.95679 -1.24605 0.87773 -1.22819 0.85216 2.97594 -1.04045 1.05806 -3.11801 3.10537 -1.07931 1.02781 1.00617 3.10467 -1.07139 1.04471 -3.13759 -1.02184 -0.95910 1.14178 -3.02565 -3.12433 -1.02345 1.09230 -0.56749 1.55141 -2.70837 1.55296 -2.61133 -0.58792 -2.69711 -0.57821 1.44520 -0.48681 -2.61498 1.64285 1.63354 -0.49463 -2.51998 -2.63101 1.52400 -0.50135 -3.13716 -1.11475 0.98269 -1.02828 0.99413 3.09156 1.00174 3.02415 -1.16160</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000119 0.000016 0.003780 0.000561</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">-2.648885e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 6 11 13 11 13 21 20 49 7 8 13 10 12 22 14 16 23 10 11 17 18 24 25 19 15 26 27 28 15 29 30 31 32 20 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.5549 1.4924 1.496 1.4663 1.469 1.4422 1.4682 1.473 0.9908 1.5777 1.5699 1.5529 1.5482 1.5481 1.1101 1.5527 1.5578 1.1072 1.5645 1.5713 1.5533 1.553 1.1054 1.1085 1.5341 1.5519 1.107 1.1074 1.1119 1.5572 1.1083 1.1059 1.107 1.1067 1.5418 1.1033 1.1083 1.1059 1.1047 1.1049 1.1061 1.1026 1.1053 1.1014 1.1005 1.1025 1.1032 1.1118 1.1004 1.1109 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">3 11 1 13 20 1 1 1 7 7 8 6 6 6 10 10 12 6 6 6 14 14 16 10 10 10 11 11 17 7 7 7 9 9 24 2 2 2 3 3 9 7 7 7 15 15 26 2 2 2 4 4 6 8 8 8 15 15 29 12 12 12 14 14 31 8 8 8 20 20 33 9 9 9 35 35 36 9 9 9 38 38 39 11 11 11 41 41 42 5 5 5 16 16 44 4 4 4 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">6 13 11 21 49 7 8 13 8 13 13 10 12 22 12 22 22 14 16 23 16 23 23 11 17 18 17 18 18 9 24 25 24 25 25 3 9 19 9 19 19 15 26 27 26 27 27 4 6 28 6 28 28 15 29 30 29 30 30 14 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">111.654 115.0183 113.3726 113.0757 108.6194 109.9476 105.0645 109.2033 114.4485 107.8647 110.2244 110.9431 111.775 107.6976 109.3411 109.0123 107.9772 107.9615 115.2433 104.9753 113.0087 108.8256 106.364 111.3351 107.1633 109.6142 109.6683 109.5929 109.4219 118.1365 107.6752 107.9885 108.6836 106.7919 107.0799 109.9213 109.247 105.7651 113.963 101.6272 115.8075 113.2505 108.2076 108.9587 110.3714 109.7796 106.0009 112.8703 110.7723 103.1961 109.6058 109.848 110.3982 112.9519 108.853 109.5792 109.5076 110.097 105.58 112.3903 109.8362 109.1413 108.9027 110.2783 106.0977 111.1694 110.0089 111.2275 108.1023 108.8637 107.3398 109.5759 112.0166 110.8791 107.4842 108.0037 108.7419 109.3622 111.3997 111.942 108.7497 107.5109 107.7477 108.7973 111.7097 109.2853 108.9942 108.5799 109.4177 112.4101 104.2311 110.1826 110.3315 111.0367 108.3748 105.7121 111.0761 110.8884 109.7915 110.2102 109.1238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">6 3 3 3 13 13 13 11 11 11 1 1 1 21 21 21 13 13 13 49 49 49 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 8 8 8 6 6 6 12 12 12 22 22 22 6 6 6 10 10 10 22 22 22 6 6 6 16 16 16 23 23 23 6 6 6 14 14 14 23 23 23 11 11 11 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 10 10 10 11 11 11 18 18 18 10 10 10 11 11 11 17 17 17 2 2 2 3 3 3 9 9 9 7 7 7 26 26 26 27 27 27 8 8 8 29 29 29 30 30 30 8 8 8 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">3 6 6 6 11 11 11 13 13 13 11 11 11 13 13 13 21 21 21 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">11 7 8 13 3 9 19 4 6 28 2 9 19 2 6 28 46 47 48 16 44 45 10 12 22 10 12 22 10 12 22 14 16 23 14 16 23 14 16 23 2 4 28 2 4 28 2 4 28 9 24 25 9 24 25 9 24 25 15 26 27 15 26 27 15 26 27 15 29 30 15 29 30 15 29 30 20 33 34 20 33 34 20 33 34 7 24 25 7 24 25 7 24 25 2 3 19 2 3 19 2 3 19 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 31 32 14 31 32 14 31 32 12 31 32 12 31 32 12 31 32 5 44 45 5 44 45 5 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">-30.4521 88.2271 -148.1554 -29.9364 -25.4925 100.2478 -134.462 88.2663 -35.0657 -153.2185 60.7245 -62.2845 172.4163 60.3913 -175.6324 -54.1701 177.5396 58.5026 -63.0225 -56.0191 -175.5122 68.4023 -22.8113 99.5158 -142.0382 -140.7634 -18.4363 100.0096 96.1762 -141.4967 -23.0507 -159.531 -32.1492 84.5016 -38.8357 88.5461 -154.8032 82.9419 -149.6763 -33.0255 64.7191 -60.4756 178.3937 -54.7415 -179.9363 58.9331 179.6562 54.4614 -66.6693 -62.6177 60.8648 176.1782 173.6511 -62.8665 52.447 55.8168 179.2992 -65.3873 56.5823 -66.1125 179.0642 179.8218 57.1269 -57.6963 -61.697 175.6081 60.7849 64.2909 -57.5662 -172.5699 -64.3709 173.7719 58.7683 177.7138 55.8567 -59.147 156.8259 37.1151 -81.6824 -78.3805 161.9087 43.1112 40.9649 -78.746 162.4566 42.5816 -80.3953 164.3971 162.503 39.5261 -75.6815 -78.8429 158.1802 42.9726 -71.9607 51.415 168.7967 169.612 -67.0123 50.3694 49.4762 172.8519 -69.7664 48.4072 167.6002 -70.7193 169.3888 -71.4182 50.2622 -70.3713 48.8217 170.5022 -59.5859 60.6558 -178.6246 177.9469 -61.8114 58.9083 57.6609 177.9026 -61.3777 59.7692 -179.8612 -58.6349 -55.0373 65.3323 -173.4413 -179.0999 -58.7303 62.4961 -32.5017 88.9037 -155.1695 88.9854 -149.6092 -33.6824 -154.5263 -33.1209 82.8059 -27.9068 -149.8442 94.1178 93.5812 -28.3561 -144.3942 -150.7584 87.3043 -28.7338 -179.756 -63.8826 56.2955 -58.917 56.9564 177.1345 57.3813 173.2547</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.110868"
                                 y3="0.195512"
                                 z3="1.152662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.848232"
                                 y3="0.923525"
                                 z3="-0.810359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.157939"
                                 y3="0.783767"
                                 z3="1.411685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.054937"
                                 y3="2.415824"
                                 z3="-0.693463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.744633"
                                 y3="0.104941"
                                 z3="2.136504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.391392"
                                 y3="0.097266"
                                 z3="-0.276137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.026853"
                                 y3="-1.333399"
                                 z3="-0.741179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.904947"
                                 y3="0.418252"
                                 z3="-0.38075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.389584"
                                 y3="-1.175509"
                                 z3="0.349053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.04079"
                                 y3="-1.931052"
                                 z3="0.247482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.183947"
                                 y3="0.369251"
                                 z3="0.497462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.198153"
                                 y3="-2.251712"
                                 z3="-0.871724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.465804"
                                 y3="1.108191"
                                 z3="-1.086493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.464269"
                                 y3="-0.171877"
                                 z3="-1.686797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.233973"
                                 y3="-1.683191"
                                 z3="-1.849389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.662507"
                                 y3="-0.054494"
                                 z3="0.871571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.118046"
                                 y3="-1.697067"
                                 z3="1.601387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.246207"
                                 y3="-1.435247"
                                 z3="-0.898607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.374632"
                                 y3="1.188334"
                                 z3="0.976516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.09525"
                                 y3="0.477171"
                                 z3="0.911044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.845207"
                                 y3="3.485179"
                                 z3="-1.253895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.508966"
                                 y3="-1.260348"
                                 z3="-1.747894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.997065"
                                 y3="1.539344"
                                 z3="-0.425884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.574003"
                                 y3="-1.962828"
                                 z3="1.256913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.243917"
                                 y3="-2.983859"
                                 z3="-0.025441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.667695"
                                 y3="-2.389781"
                                 z3="0.126551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.883502"
                                 y3="-3.258774"
                                 z3="-1.202816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.402531"
                                 y3="1.002497"
                                 z3="-2.189074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.008016"
                                 y3="0.363979"
                                 z3="-2.542384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.547618"
                                 y3="0.046979"
                                 z3="-1.751898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.919509"
                                 y3="-1.893315"
                                 z3="-2.889897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.190683"
                                 y3="-2.223484"
                                 z3="-1.712822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.123541"
                                 y3="0.295771"
                                 z3="1.784481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.653796"
                                 y3="-1.161346"
                                 z3="0.932058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.175646"
                                 y3="-2.791111"
                                 z3="1.600046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.146641"
                                 y3="-1.327591"
                                 z3="1.664115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.597154"
                                 y3="-1.395887"
                                 z3="2.519355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.364646"
                                 y3="-2.505914"
                                 z3="-1.089313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.790629"
                                 y3="-0.97983"
                                 z3="-1.788811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.248798"
                                 y3="-1.005969"
                                 z3="-0.800621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.120341"
                                 y3="2.259699"
                                 z3="0.974127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.671944"
                                 y3="0.924591"
                                 z3="1.997678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.232124"
                                 y3="1.053725"
                                 z3="0.306465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.134347"
                                 y3="1.583067"
                                 z3="0.947028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.704137"
                                 y3="0.109989"
                                 z3="0.065729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.479873"
                                 y3="4.361312"
                                 z3="-0.705733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.646612"
                                 y3="3.571439"
                                 z3="-2.325025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.909134"
                                 y3="3.313169"
                                 z3="-1.056373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.709038"
                                 y3="-0.860687"
                                 z3="2.267269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 28 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H28O5/c1-14(2)10-12-7-5-6-11(8-9-17)16(12)13(18-4)19-15(14,3)20-21-16/h11-13,17H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,21,15,14,12,16,20,10,8,7,13,9,11,6,5,4,2,3,1/E:(1,2)/rA:49OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s6;s6;;s7s9;s2s3s9;s7;s2s4s6;s8;s12s14;s8;s9;s9;s11;s5s16;s4;s7;s8;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 2.867321 0.000000 1.422325 2.330990 0.000000 2.892309 2.335921 2.883032 0.000000 4.737924 7.267733 5.985526 6.031979 0.000000 1.459388 2.446224 2.391747 2.397724 4.977108 0.000000 2.437862 2.901019 3.224371 3.749632 5.754734 1.561408 0.000000 2.370587 3.811327 3.567590 2.815889 3.807696 1.550750 2.632497 0.000000 2.962726 2.458301 2.546546 4.408525 7.465359 3.121642 2.606920 4.638500 0.000000 2.582236 3.149540 2.956237 4.555504 6.417538 2.537597 1.537110 3.819852 1.549325 0.000000 2.392833 1.459562 1.435381 3.184250 7.124713 2.702740 3.014350 4.182429 1.565438 2.580832 0.000000 3.356968 4.400722 4.469816 4.836104 5.213518 2.554072 1.536548 2.805231 3.939590 2.523551 4.492518 0.000000 2.485830 1.421780 2.612507 1.425899 6.208291 1.553522 2.504652 2.567985 3.313157 3.368545 2.450910 3.755506 0.000000 3.706211 4.534944 4.861506 3.745572 4.460305 2.521749 2.906719 1.538458 5.358344 4.372822 5.164273 2.567705 3.253347 0.000000 4.129093 4.953680 5.312773 4.834997 5.038668 3.006701 2.542011 2.584806 5.144722 3.896457 5.407240 1.533613 3.957603 1.537382 0.000000 2.579220 4.912451 3.948444 3.992030 2.441459 2.549162 3.386623 1.538081 5.201281 4.198257 4.879307 3.164044 3.869390 2.568720 3.199987 0.000000 3.769495 3.781065 3.167419 5.618260 8.084263 4.365877 3.895554 5.799474 1.539812 2.490542 2.522075 5.005345 4.704100 6.655870 6.368057 6.053550 0.000000 4.258759 2.743342 3.823916 5.005700 8.685482 3.996022 3.224810 5.498911 1.535553 2.534405 2.516668 4.518813 3.772932 5.901431 5.567570 6.320831 2.516932 0.000000 3.628420 2.364940 2.294945 3.913558 8.272955 4.116128 4.529596 5.505375 2.636623 3.963443 1.522538 6.013341 3.567031 6.560196 6.905639 6.164632 2.963417 3.227345 0.000000 4.001626 6.203825 5.285890 4.853542 1.435969 3.907978 4.795804 2.543547 6.715672 5.711284 6.293728 4.360990 5.019119 3.135305 3.968817 1.528718 7.565416 7.799306 7.503944 0.000000 4.186586 2.786549 3.807984 1.442959 7.359832 3.736729 4.914395 4.210911 5.164935 5.623873 3.816868 6.101909 2.412891 4.951171 6.045495 5.417652 6.338305 5.486495 4.080223 6.176017 0.000000 3.304080 2.727986 3.818705 3.851261 6.674793 2.195411 1.118590 3.242492 2.817997 2.171222 3.240799 2.159799 2.459531 3.166801 2.777195 4.286481 4.267986 2.871300 4.650860 5.593543 4.783003 0.000000 2.802754 3.913229 3.728486 2.247338 4.021501 2.163377 3.528216 1.125775 5.216670 4.661076 4.438755 3.899890 2.586121 2.176341 3.530896 2.160213 6.383459 6.046781 5.562829 2.705174 3.542652 3.983237 0.000000 2.266792 3.772043 2.812245 4.821409 5.773841 2.743395 2.165162 3.807450 2.177249 1.112587 2.933816 2.784796 3.864507 4.593912 4.196670 3.776933 2.580978 3.473512 4.225159 5.279692 6.004872 3.086515 4.659121 0.000000 3.651270 4.030998 4.033327 5.569246 7.076540 3.497201 2.171991 4.649295 2.173230 1.106413 3.521425 2.686250 4.298391 4.941456 4.136936 4.964470 2.795490 2.677645 4.790726 6.431364 6.596705 2.545091 5.578860 1.770797 0.000000 3.187531 4.921132 4.439277 5.170466 4.441970 2.824272 2.177244 2.863336 4.240929 2.749718 4.752366 1.111794 4.273067 2.973526 2.173541 2.645425 5.055523 5.109649 6.241026 3.837690 6.537237 3.086586 3.981418 2.546609 2.975486 0.000000 4.251745 5.010790 5.229267 5.774181 6.113425 3.516235 2.179203 3.903801 4.178682 2.751202 5.046063 1.105803 4.572148 3.501713 2.173543 4.211336 5.129802 4.524632 6.531306 5.361065 6.962180 2.495953 4.986540 3.139118 2.446978 1.771249 0.000000 3.475918 1.999286 3.685641 2.086904 6.783032 2.260328 2.773796 2.989286 3.890267 3.866509 3.285106 3.858429 1.109441 3.138468 3.778817 4.458614 5.387881 3.961615 4.346134 5.487871 2.689653 2.307907 3.025740 4.549437 4.613055 4.599511 4.559059 0.000000 4.157032 4.264229 5.082731 3.447369 5.426616 2.796513 3.204079 2.164770 5.483550 4.727128 5.178151 3.207619 2.965342 1.107853 2.173063 3.501224 6.906176 5.791897 6.483450 4.036771 4.420744 3.099169 2.420986 5.149321 5.302649 3.849964 4.022849 2.518585 0.000000 4.502197 5.547074 5.717813 4.439607 4.068891 3.484560 3.962807 2.171695 6.415516 5.381785 6.165575 3.402745 4.204342 1.107150 2.174547 2.770615 7.662721 7.005795 7.527581 2.752495 5.600548 4.262041 2.527782 5.484526 5.926672 3.605618 4.281005 4.087519 1.759469 0.000000 4.896597 5.143436 5.927990 5.224121 6.102381 3.623437 2.952765 3.411652 5.438228 4.313692 5.782020 2.172976 4.236865 2.169692 1.107112 4.252288 6.751822 5.555149 7.243869 4.979980 6.264851 2.757228 4.226171 4.839263 4.404731 3.067384 2.405001 3.777400 2.285602 2.776783 0.000000 4.852608 6.009057 6.141386 5.752940 4.759583 3.909728 3.476907 3.225880 6.040609 4.672651 6.363511 2.162965 4.986205 2.176567 1.107186 3.415051 7.145709 6.535887 7.872509 3.872525 7.006273 3.823122 4.152085 4.802096 4.805320 2.393834 2.579732 4.852315 2.963417 2.298680 1.763633 0.000000 2.111895 4.785630 3.338447 3.921810 2.651501 2.699239 3.695585 2.179681 4.959175 4.163424 4.496251 3.794923 3.950598 3.519171 4.139263 1.116501 5.610629 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6.103368 5.856171 7.644334 8.529959 7.606395 8.126663 6.478038 6.841746 1.757506 0.000000 3.425461 4.126445 2.837105 5.595910 7.503392 4.356109 4.152281 5.654257 2.191315 2.805366 2.715604 5.161028 4.880082 6.693872 6.519836 5.672615 1.097590 3.479265 3.108540 7.133252 6.413387 4.752716 6.196520 2.451188 3.290728 4.990218 5.425852 5.721706 7.065828 7.621265 7.064537 7.217707 5.068206 5.490628 1.768172 1.771161 0.000000 4.939975 3.760104 4.684714 5.944273 9.109493 4.641726 3.554835 6.068065 2.188520 2.741860 3.489768 4.575052 4.633039 6.307215 5.709564 6.795668 2.820445 1.093949 4.232637 8.279509 6.501373 3.184348 6.749237 3.686110 2.420278 5.178443 4.315836 4.721498 6.262044 7.398356 5.616019 6.590969 6.799142 6.489642 2.711035 3.095372 3.852751 0.000000 4.295623 2.338427 4.002390 4.496028 8.565337 3.684233 2.976743 5.097617 2.183939 2.848377 2.723073 4.285920 3.202795 5.317626 5.073954 6.137636 3.480671 1.098826 3.562166 7.538395 4.899705 2.299207 5.579052 3.893090 3.085113 5.053041 4.363051 3.129352 5.039910 6.420987 4.922626 6.109709 6.208433 6.089158 3.861778 3.725910 4.332532 1.774183 0.000000 4.926008 3.079896 4.201293 5.413744 9.525892 4.798289 4.235040 6.330346 2.192526 3.499373 2.799975 5.588041 4.343091 6.822484 6.601883 7.174097 2.743330 1.095020 2.955901 8.645961 5.653344 3.866313 6.754987 4.318929 3.679981 6.146501 5.619377 4.555821 6.637636 7.924502 6.572706 7.593440 6.998856 7.118435 3.178300 2.487730 3.728566 1.764909 1.761664 0.000000 3.838418 2.566712 2.494164 3.493127 8.237228 4.309472 5.042053 5.520882 3.567265 4.734442 2.162831 6.512249 3.552280 6.646875 7.224078 6.229554 4.006177 4.144346 1.101132 7.432775 3.412055 5.159400 5.354137 4.938982 5.658180 6.727655 7.157051 4.355788 6.500742 7.535849 7.588036 8.194367 5.657914 6.711630 5.089746 3.794473 4.003094 5.198898 4.270490 3.884293 0.000000 3.944018 3.348283 2.585235 4.748553 8.457533 4.729207 5.087882 6.083996 2.961897 4.259208 2.184762 6.483842 4.452545 7.240905 7.515338 6.507841 2.708679 3.760127 1.095777 7.855588 5.011964 5.367280 6.195905 4.299205 5.026361 6.557280 6.963892 5.312629 7.293037 8.182396 7.943131 8.412719 5.833396 6.745492 3.769730 2.325710 2.609969 4.625182 4.329092 3.448231 1.770434 0.000000 4.507123 2.635752 3.277957 4.506003 9.210396 4.757220 4.947749 6.208038 2.892447 4.370010 2.167951 6.465443 4.016026 7.093439 7.344986 7.005957 3.238032 2.935850 1.096531 8.369175 4.451730 4.841201 6.290863 4.835783 5.034047 6.833591 6.858951 4.571228 6.894276 8.110165 7.532885 8.361560 6.569133 7.260427 4.191928 2.742478 3.683831 3.920682 3.256292 2.338430 1.770934 1.786247 0.000000 4.260983 6.270140 5.372437 4.575456 1.993028 4.208735 5.354568 2.844295 7.108375 6.294477 6.449519 5.160874 5.051941 3.578550 4.701044 2.203092 7.986530 8.184691 7.519405 1.107172 5.766979 6.075193 2.540625 5.902369 7.122375 4.747744 6.215565 5.545760 4.264206 3.160383 5.631406 4.738685 2.530178 3.118342 8.543762 8.806867 7.527249 8.780737 7.874551 8.946201 7.286224 7.904153 8.407637 0.000000 4.720896 6.660549 6.052232 5.342474 2.071177 4.326292 5.011660 2.851286 7.214822 6.099432 6.906469 4.329939 5.390020 2.857937 3.603454 2.201065 8.173753 8.156327 8.201150 1.104592 6.627860 5.687134 3.100480 5.794329 6.705189 3.933514 5.249288 5.653208 3.759765 2.155290 4.528035 3.301346 3.106139 2.563341 8.535894 9.108114 7.848362 8.560510 7.797342 9.063717 8.165102 8.634508 8.989180 1.808676 0.000000 4.599619 3.701585 4.212133 1.991393 7.313718 4.373299 5.712812 4.619600 5.951131 6.388826 4.504231 6.824618 3.275358 5.493656 6.723758 5.644624 6.999051 6.425722 4.612741 6.215486 1.096157 5.717518 3.765241 6.622355 7.416070 7.133162 7.757035 3.672590 5.053865 5.994048 7.046131 7.605705 5.432086 6.557590 7.983794 7.171122 6.930326 7.458407 5.919497 6.559078 3.769719 5.413760 5.103339 5.633941 6.748545 0.000000 4.905606 3.278651 4.689944 2.085071 7.809441 4.164766 5.191349 4.498138 5.720329 6.086918 4.536942 6.278880 2.763014 4.908903 6.011251 5.857976 7.020103 5.818889 4.901169 6.521648 1.092795 4.868079 3.837340 6.592698 6.972574 6.848532 7.088894 2.584090 4.169184 5.508344 6.063629 6.977160 5.940689 6.625748 7.892036 7.222461 7.207424 6.771183 5.059485 6.020981 4.327170 5.902898 5.110726 6.125155 6.806457 1.809367 0.000000 4.322040 2.403046 3.612960 2.091645 8.047348 4.030288 5.023238 4.835724 4.728032 5.473200 3.340146 6.376302 2.635533 5.627578 6.538947 5.996501 5.798933 4.935596 3.285612 6.925766 1.095693 4.832777 4.336169 5.913545 6.415442 6.834958 7.142177 2.981957 5.123477 6.397491 6.717722 7.556030 5.782526 6.692942 6.776640 5.826160 5.952681 5.998444 4.443348 4.918779 2.588388 4.259112 3.515494 6.597767 7.433359 1.806748 1.808354 0.000000 4.847790 7.460094 6.152859 6.495915 0.975092 5.101829 5.630531 4.063326 7.359966 6.187547 7.222064 4.910656 6.473267 4.598705 4.873329 2.605035 7.899758 8.581306 8.438617 2.001486 7.882562 6.596122 4.513094 5.490542 6.723247 4.021265 5.694474 7.032680 5.650495 4.280941 5.953499 4.472554 2.873199 2.469252 8.144935 8.888467 7.330104 8.897066 8.527074 9.469735 8.526910 8.573258 9.351690 2.836413 2.406037 7.939321 8.331620 8.501051 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4704514 0.2411185 0.2161292</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4905.6640 -1791.4644 -1252.8073 192.4611 236.9819 21.5539 4.4980 29.4370 -12.0168 -1034.7951 -1094.2770 -512.8141 -71.7644 -35.8848 52.0905</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"
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                                 y3="0.192641"
                                 z3="1.260774">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="0.927481"
                                 z3="-0.82647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.306824"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                                 x3="0.013895"
                                 y3="2.47894"
                                 z3="-0.496323">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.991212"
                                 y3="0.256606"
                                 z3="2.052824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.406784"
                                 y3="0.085124"
                                 z3="-0.201132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
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                                 id="a23"
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                                 id="a24"
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                           <atom elementType="H"
                                 id="a25"
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                                 z3="-0.189374">
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                                 id="a26"
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                                 y3="-2.520318"
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                                 x3="-3.463393"
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                                 z3="-1.890696">
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                           <atom elementType="H"
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                                 x3="-2.086661"
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                           </atom>
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                                 id="a44"
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                                 id="a45"
                                 x3="-4.708815"
                                 y3="0.583797"
                                 z3="-0.032621">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.248679"
                                 y3="4.499303"
                                 z3="-0.819747">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.435458"
                                 y3="3.50685"
                                 z3="-2.320781">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.759177"
                                 y3="3.542439"
                                 z3="-1.093528">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.146532"
                                 y3="-0.719775"
                                 z3="1.987295">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 28 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H28O5/c1-14(2)10-12-7-5-6-11(8-9-17)16(12)13(18-4)19-15(14,3)20-21-16/h11-13,17H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,21,15,14,12,16,20,10,8,7,13,9,11,6,5,4,2,3,1/E:(1,2)/rA:49OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s6;s6;;s7s9;s2s3s9;s7;s2s4s6;s8;s12s14;s8;s9;s9;s11;s5s16;s4;s7;s8;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.015945 1.468215 7.331993 3.788169 4.957514 4.229055 5.334377 5.711674 3.982195 6.157451 2.428027 4.909002 6.122534 5.479308 6.534451 5.738858 4.293105 6.012757 0.000000 3.361966 2.669872 3.881683 3.894336 6.820218 2.187711 1.110085 3.203878 2.896146 2.179243 3.251308 2.165610 2.479069 3.054922 2.826194 4.343717 4.348935 3.037176 4.659591 5.659149 4.778008 0.000000 2.821464 3.943754 3.920891 2.289115 4.015748 2.142196 3.504554 1.107245 5.298108 4.687298 4.533645 3.909342 2.525826 2.178599 3.534638 2.150521 6.444869 6.188508 5.698328 2.603289 3.526614 3.900957 0.000000 2.401566 3.794552 2.887009 4.895645 6.191324 2.785828 2.158304 3.894352 2.185744 1.105430 2.988102 2.753816 3.896486 4.620601 4.196742 4.026432 2.559588 3.469009 4.307704 5.559363 6.136630 3.076322 4.726761 0.000000 3.776062 3.964851 4.069822 5.610430 7.470462 3.522333 2.164646 4.693182 2.162905 1.108458 3.506295 2.672794 4.306980 4.904676 4.144283 5.172679 2.835422 2.604479 4.778725 6.696257 6.646184 2.522636 5.583878 1.780568 0.000000 3.244455 4.916685 4.522935 5.269238 4.834747 2.855064 2.166368 2.955803 4.232777 2.713842 4.776409 1.106989 4.308461 3.082216 2.197735 2.830065 4.988333 5.126930 6.283013 4.207226 6.615748 3.072041 4.054146 2.476201 2.941263 0.000000 4.331441 4.964737 5.300858 5.855259 6.426564 3.539453 2.176478 3.931861 4.185142 2.730464 5.049652 1.107398 4.605667 3.495331 2.190443 4.328069 5.118006 4.540414 6.535155 5.638310 6.990378 2.489416 4.984907 3.088409 2.404903 1.768499 0.000000 3.452631 2.032487 3.760139 2.098858 6.698042 2.202679 2.757524 2.864726 4.003532 3.877126 3.341512 3.851977 1.111948 2.978933 3.818850 4.385690 5.495761 4.224265 4.416925 5.311225 2.645982 2.302674 2.843791 4.549878 4.597209 4.579853 4.546929 0.000000 4.140274 4.098167 5.140675 3.533066 5.559768 2.717712 3.022463 2.179751 5.369081 4.560605 5.083670 3.111300 2.875392 1.108321 2.192200 3.534869 6.788210 5.718179 6.405449 4.171855 4.350691 2.816401 2.471608 5.032966 5.078955 3.848780 3.877699 2.274572 0.000000 4.591411 5.482925 5.908406 4.454650 4.233297 3.492527 3.956909 2.187407 6.484615 5.430765 6.219404 3.482965 4.129933 1.105938 2.198027 2.829202 7.732528 7.092857 7.592988 2.956766 5.450656 4.145924 2.503006 5.590599 5.950045 3.828973 4.344758 3.839381 1.763490 0.000000 5.063345 5.333287 6.190884 5.525136 6.133590 3.787089 3.081569 3.476680 5.636889 4.410128 5.992889 2.190885 4.494108 2.183372 1.107014 4.235613 6.900284 5.835324 7.466807 5.079324 6.472418 2.929346 4.296937 4.876520 4.433752 3.061912 2.377685 3.995943 2.342622 2.709971 0.000000 4.811573 6.027102 6.211613 5.825493 4.685064 3.885116 3.492318 3.133395 6.099037 4.678897 6.405421 2.181679 5.024141 2.200933 1.106714 3.206729 7.140422 6.687462 7.928057 3.904533 7.012516 3.877445 4.063498 4.739806 4.824250 2.378065 2.673637 4.850363 3.045086 2.377257 1.769097 0.000000 2.223153 4.969078 3.657342 4.051024 2.731882 2.743826 3.716465 2.195514 5.143801 4.270913 4.748310 3.745756 4.009905 3.520918 4.020356 1.103301 5.754950 6.460363 5.958248 2.156709 5.497471 4.668760 2.612250 3.695675 5.135211 3.155189 4.772702 4.719022 4.348994 3.881869 5.097848 4.133779 0.000000 3.262716 5.569681 4.813556 4.947196 2.733927 3.093360 3.457385 2.214806 5.556141 4.286059 5.548957 2.763240 4.532148 2.745614 2.740019 1.108288 6.308202 6.656058 6.965210 2.170315 6.364327 4.349604 3.073540 3.849427 4.854063 2.121935 3.707389 4.903347 3.803419 2.992744 3.840967 2.519939 1.781697 0.000000 4.494793 4.676791 4.033090 6.534378 8.740553 4.960710 4.176893 6.340940 2.187884 2.634916 3.510225 4.985288 5.504366 6.993406 6.489593 6.624550 1.105907 2.856628 4.092785 8.145049 7.447181 4.599040 7.041413 2.635579 2.537562 4.914876 4.875541 6.118411 7.164602 8.039826 6.909543 7.120772 6.175005 6.478914 0.000000 4.679346 4.195196 3.647193 6.156807 9.393300 5.240586 4.837987 6.753568 2.218024 3.489137 2.916155 6.015157 5.334475 7.564895 7.385250 7.231126 1.104718 2.718129 2.812047 8.681512 6.804945 5.092891 7.214877 3.650389 3.755616 6.061045 6.091753 6.031872 7.563509 8.626009 7.796535 8.155079 6.688594 7.345143 1.782566 0.000000 3.452307 4.167606 2.718177 5.589655 7.841783 4.366831 4.175477 5.706637 2.203800 2.843057 2.726233 5.166841 4.885924 6.709023 6.553924 5.870876 1.104874 3.501719 3.161826 7.293863 6.550336 4.799997 6.224514 2.474387 3.383429 4.932045 5.432035 5.753813 6.944224 7.692489 7.181786 7.171555 5.198574 5.964204 1.788602 1.795969 0.000000 5.121981 3.892120 4.714503 6.185178 9.507544 4.838076 3.733464 6.273531 2.185043 2.771494 3.514873 4.713250 4.890688 6.464520 5.950923 7.084657 2.744940 1.106127 4.181906 8.578696 6.787017 3.464834 6.925849 3.643530 2.370709 5.213314 4.400883 5.060085 6.267131 7.564457 5.971277 6.822205 6.984236 6.981960 2.619864 2.966752 3.798948 0.000000 4.525148 2.516474 4.156829 4.808959 8.909281 3.885778 3.063310 5.289569 2.208395 2.809896 2.823297 4.323639 3.504173 5.401167 5.225937 6.407440 3.509287 1.102559 3.621988 7.782310 5.234822 2.424350 5.765176 3.867914 2.900889 5.048584 4.294688 3.479232 4.972386 6.484312 5.182837 6.250477 6.441611 6.504613 3.842159 3.767352 4.371083 1.795321 0.000000 5.090514 3.161582 4.220741 5.569455 9.870149 4.933525 4.332907 6.474909 2.217310 3.528439 2.808897 5.666902 4.510823 6.885333 6.763163 7.434184 2.814456 1.105329 2.888271 8.848501 5.879087 4.000009 6.869807 4.340933 3.652993 6.167926 5.644244 4.786755 6.537328 7.977678 6.852126 7.735713 7.222292 7.592036 3.284922 2.545124 3.783772 1.783541 1.783358 0.000000 3.929992 2.630082 2.492494 3.545962 8.513032 4.383141 5.068954 5.656093 3.557908 4.738625 2.157663 6.562211 3.587961 6.715011 7.344456 6.479305 4.023991 4.162283 1.101440 7.530396 3.647114 5.161148 5.488207 4.998490 5.636897 6.766363 7.161289 4.419420 6.462628 7.596241 7.828430 8.240878 5.968967 7.143046 5.116920 3.863782 3.991009 5.193304 4.395550 3.859112 0.000000 4.130830 3.401963 2.625434 4.848635 8.918871 4.847132 5.131527 6.277948 2.904638 4.272371 2.193974 6.542513 4.518668 7.341864 7.638299 6.867605 2.686237 3.642117 1.100502 8.111200 5.263451 5.373974 6.389386 4.391027 5.007502 6.607999 6.964302 5.386962 7.245735 8.313656 8.152007 8.470537 6.233810 7.321047 3.763962 2.293670 2.646508 4.444243 4.305273 3.276552 1.792570 0.000000 4.639104 2.628206 3.308028 4.540428 9.508773 4.809297 4.945208 6.291468 2.897000 4.368466 2.164743 6.470609 4.033090 7.070589 7.405799 7.239484 3.370548 2.894098 1.102495 8.478040 4.605159 4.804225 6.354728 4.899172 4.990624 6.831043 6.811227 4.606922 6.713996 8.074398 7.701013 8.379823 6.849205 7.701772 4.336321 2.946857 3.815167 3.871090 3.255476 2.265253 1.789554 1.798146 0.000000 4.130475 6.166803 5.371783 4.340659 2.045903 4.127565 5.374081 2.836499 7.122033 6.346945 6.407772 5.315554 4.857413 3.761394 4.848822 2.185403 7.958981 8.260118 7.482432 1.103185 5.488422 6.034153 2.444278 6.001047 7.218049 5.002160 6.400051 5.287404 4.466579 3.471101 5.787837 4.825918 2.475899 3.088476 8.485144 8.805599 7.458206 8.913064 7.994851 8.965630 7.190220 7.948771 8.321497 0.000000 4.777268 6.611943 6.217577 5.109851 2.129762 4.334113 5.179868 2.789504 7.426443 6.367715 7.006550 4.672208 5.231072 2.950149 3.810455 2.200858 8.393311 8.398154 8.290457 1.111799 6.262472 5.748784 2.836645 6.131414 7.035771 4.454585 5.653118 5.364248 3.823034 2.295341 4.659070 3.520219 3.092811 2.568548 8.744161 9.334022 8.048888 8.905630 8.010932 9.247063 8.164954 8.829045 9.010451 1.796215 0.000000 4.797579 3.912842 4.566728 2.059512 7.328615 4.505252 5.828977 4.707171 6.223012 6.579985 4.789607 6.947133 3.335629 5.496010 6.830230 5.783236 7.315430 6.745599 4.967409 6.079979 1.100407 5.758071 3.822891 6.881715 7.566004 7.303909 7.851590 3.626401 5.034191 5.878310 7.255157 7.629818 5.744474 6.768443 8.266555 7.573755 7.204581 7.802217 6.300850 6.852576 4.155165 5.840527 5.377417 5.380522 6.366121 0.000000 4.911971 3.297965 4.828346 2.136108 7.690335 4.112237 5.100366 4.412368 5.775961 6.040189 4.601882 6.197514 2.705015 4.737886 5.962657 5.810265 7.114860 5.960508 5.032614 6.286344 1.110941 4.720811 3.745967 6.593461 6.869630 6.802038 6.968322 2.440497 3.979461 5.215864 6.142411 6.883163 6.023475 6.622635 7.949537 7.409240 7.253111 6.959398 5.272687 6.151388 4.514548 6.069570 5.173826 5.840942 6.343773 1.809130 0.000000 4.507788 2.630002 3.873760 2.129247 8.140270 4.176217 5.170475 4.939829 4.997001 5.667856 3.590457 6.531610 2.734228 5.656631 6.709405 6.171548 6.107981 5.274868 3.562030 6.866519 1.105030 4.932718 4.384008 6.152587 6.573268 7.004227 7.270371 3.043834 5.078008 6.322650 7.020937 7.660539 6.069769 7.001866 7.075055 6.212609 6.199323 6.365500 4.860353 5.225007 2.866293 4.559730 3.737712 6.379314 7.191245 1.808908 1.805449 0.000000 5.153615 7.715593 6.629957 6.559737 0.990828 5.282261 5.901857 4.104648 7.829209 6.644306 7.647494 5.171432 6.563620 4.616219 4.847241 2.658558 8.402318 9.039703 8.922780 2.020757 7.907794 6.774839 4.479620 6.035348 7.224731 4.445603 6.022181 6.968265 5.677864 4.300446 5.858327 4.254459 2.977923 2.463773 8.590251 9.420488 7.852628 9.388309 8.922442 9.926337 8.928990 9.186613 9.779374 2.876282 2.443554 8.014148 8.220857 8.680251 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4619021 0.2302645 0.2041787</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= 259 259 259 260 260 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 16653 NPrTT= 83146 LenC2= 15247 LenP2D= 48443.</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= 266 RedAO= T EigKep= 9.52D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 259 260 260 260 260 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.74223575866</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.87009116321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127855404548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.19025317497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320162011764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.19671307848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006459903514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20212790561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005414827122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20246591786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338012256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20250519442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039276560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20251084830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005653875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20270986910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199020807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20271084555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000976451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20271070515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000140399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20271096670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20271097123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20271097193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20271097208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.20271097203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-1001.20271097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.974536035743e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.443187371032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.392649573628e+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=640284372.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234108 IEndB=      234108 NGot=   939524096 MDV=   308756673</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756673 LenY=   308685476</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=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.43530873e-01 -8.51325464e-01 -1.36367306e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 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">-0.040732112 -0.011723371 0.006943071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022008983 -0.002363928 -0.019200023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039187335 0.024621078 0.033972222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015539217 0.000847240 0.007043583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014376597 0.006640877 0.022366871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006317973 0.000284223 -0.023927401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573778 -0.008803826 -0.006414674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128397 0.008724108 -0.002476165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004986887 -0.002608435 0.008675214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003633538 -0.002199274 0.006013521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012260818 0.000867201 -0.004162436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921021 -0.005775012 0.002466975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010986119 0.004446243 0.006791161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004456263 0.010616689 -0.006958649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006960676 -0.010610098 -0.005217341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689216 0.003992429 0.008540247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498819 -0.000444139 0.003545609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002679 0.002680022 -0.007280781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007027739 0.002469111 0.003454313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001627616 0.003063119 -0.002798456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003457803 0.004744762 0.008677114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003176736 -0.000239271 0.004067575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002099431 -0.011414067 0.001345852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001411742 -0.000131939 -0.004811259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002441377 0.000202174 -0.003095038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005172852 -0.001919160 -0.003784798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001164844 -0.000681248 -0.000614483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006228233 -0.004584143 -0.000643073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363790 0.000938007 0.000113485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763896 0.001327820 -0.000513742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000766481 -0.000808362 0.000050859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313926 -0.001229962 -0.000211722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006940826 -0.000363556 -0.006988207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006068587 0.002153628 0.000972901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001112369 -0.006855389 -0.001627370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006142006 0.002525009 -0.000258974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003211877 0.001460698 0.004035655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097777 -0.008153801 0.001560890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000358244 -0.000033959 -0.001959595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006367111 0.002681595 0.001029776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003201148 -0.000375403 -0.001071222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000909221 -0.002528282 0.002847419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002635910 -0.002118770 -0.002632826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003889751 -0.001774420 -0.005971005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000551113 0.001644090 -0.007022483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003121666 0.007234270 -0.003219041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523132 0.004208884 -0.011119331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006081050 0.002179351 -0.001391960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001017549 -0.012812811 0.000857745</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040732112</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008422515</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22799908131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22801086906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011787752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22801063455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000234505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22801094708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000312526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22801097419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22801097775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22801097808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22801097809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22801097807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1001.22801098</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.963195935468e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.367859077540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.355789485147e+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=640284372.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234108 IEndB=      234108 NGot=   939524096 MDV=   308756673</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756673 LenY=   308685476</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=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.808999 -18.805179 -18.771702 -18.769045 -18.749081 -10.006942 -10.002901 -9.965397 -9.936724 -9.933779 -9.920735 -9.908127 -9.906950 -9.898911 -9.897422 -9.894686 -9.892473 -9.891760 -9.887090 -9.882702 -9.882648 -1.005744 -0.956932 -0.916920 -0.914387 -0.852526 -0.764128 -0.741322 -0.707362 -0.684873 -0.669484 -0.664452 -0.631756 -0.617363 -0.605922 -0.588121 -0.573392 -0.555868 -0.530703 -0.520100 -0.492297 -0.481117 -0.463068 -0.451738 -0.443614 -0.441117 -0.430771 -0.412550 -0.405395 -0.400188 -0.392383 -0.385824 -0.384017 -0.377175 -0.368097 -0.365566 -0.356854 -0.351381 -0.349312 -0.345962 -0.344235 -0.337023 -0.331727 -0.325895 -0.319203 -0.316699 -0.312173 -0.307463 -0.304736 -0.295154 -0.292484 -0.282666 -0.280629 -0.273781 -0.266573 -0.262148 -0.257114 -0.242667 -0.226580 -0.217571 -0.207413 -0.188778 -0.078935 0.036169 0.044451 0.052390 0.067453 0.072805 0.080985 0.084312 0.095572 0.097274 0.103148 0.103775 0.109444 0.116697 0.118251 0.123550 0.123918 0.127484 0.131667 0.136321 0.139416 0.143623 0.150848 0.156804 0.157419 0.158274 0.163487 0.169321 0.170572 0.175062 0.180250 0.185399 0.186341 0.190485 0.196801 0.201627 0.202360 0.207363 0.208950 0.218022 0.220136 0.226239 0.230101 0.231998 0.239477 0.246217 0.250667 0.255078 0.258850 0.268577 0.274068 0.280075 0.282698 0.289656 0.295088 0.303978 0.305366 0.314112 0.323373 0.325669 0.333238 0.335259 0.340308 0.355982 0.361623 0.369735 0.377451 0.385615 0.388760 0.400165 0.405452 0.418184 0.422618 0.425430 0.428009 0.442107 0.447122 0.461290 0.466441 0.470386 0.478815 0.484554 0.506436 0.510103 0.521720 0.531091 0.545459 0.560966 0.564976 0.573652 0.585062 0.611882 0.624949 0.635679 0.657991 0.678732 0.683687 0.697786 0.726181 0.748595 0.766086 0.779545 0.807143 0.814120 0.842774 0.858062 0.869801 0.878003 0.888105 0.901730 0.906731 0.911751 0.919464 0.932927 0.942657 0.953974 0.965880 0.973086 0.978108 0.991663 1.005386 1.019633 1.026296 1.030922 1.048542 1.064989 1.075997 1.087196 1.092735 1.104240 1.110395 1.117500 1.131830 1.135912 1.142918 1.146090 1.158187 1.173047 1.179858 1.183833 1.198318 1.211208 1.223367 1.228166 1.244362 1.260590 1.287607 1.301188 1.314607 1.335923 1.346203 1.371998 1.379379 1.397639 1.465232 1.477420 1.553216 1.620334 1.675370 1.685664 1.746277 1.863444 1.989018 22.422178 22.494971 22.533377 22.543500 22.562995 22.614511 22.629059 22.630845 22.644805 22.654600 22.669202 22.683386 22.704261 22.724116 22.738405 22.750919 41.497617 41.523516 41.553019 41.571659 41.629547</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.116495 29.116693 29.115826 29.116838 29.119017 15.960244 15.959529 15.957590 15.958296 15.959734 15.959065 15.957287 15.957004 15.957552 15.958316 15.956992 15.954001 15.956118 15.956210 15.955934 15.955996 2.330868 2.544541 2.637182 2.545245 2.555379 1.446429 1.490428 1.447148 1.718888 1.564921 1.493114 1.572248 1.348346 1.524737 1.556251 1.585388 1.517263 1.369201 1.476446 1.656122 1.587648 1.389869 1.238812 1.131960 1.439421 1.283808 1.230182 1.197132 1.275266 1.397096 1.194423 1.271680 1.281918 1.172058 1.196509 1.345031 1.336453 1.253413 1.448518 1.311421 1.194289 1.433830 1.387122 1.386871 1.594242 1.580696 1.505340 1.314937 1.466018 1.417504 1.745832 1.706078 1.568332 1.661610 1.682900 1.666006 2.104925 2.301992 2.341761 2.217570 2.614444 3.348499 2.044571 1.503026 1.675977 1.509671 1.768685 1.440059 1.333386 1.326947 1.531296 1.562141 1.246095 1.267648 1.404874 1.502440 1.611306 1.249963 1.285082 1.366544 1.075253 1.260611 1.465784 1.397920 1.248777 1.438579 1.334835 1.340740 1.422894 1.375778 1.206373 1.249664 1.440864 1.385568 1.609365 1.487624 1.667736 1.612938 1.611376 1.439125 1.564235 1.641886 1.608669 1.343957 1.677553 1.479553 1.547257 1.313617 1.483860 1.737486 1.969224 1.457701 1.423451 1.650498 1.632219 1.674526 1.476316 1.414545 1.662001 1.409664 1.661362 1.575475 2.033770 2.007209 1.946661 1.953474 1.639164 2.366948 1.794944 2.141329 2.232176 2.255873 2.173609 2.601948 2.619058 1.985684 2.111884 2.174303 1.976499 2.230368 2.141746 1.895977 2.002887 2.104963 2.082388 2.154526 2.108795 1.798599 1.924185 2.201120 2.123629 2.023496 2.152081 2.080242 2.092115 2.147951 2.337756 2.107633 2.142141 2.400396 2.346758 2.488293 2.323489 2.459070 2.609846 2.587325 2.916571 2.876588 3.043841 2.738696 2.845606 2.725410 2.826342 2.879327 2.866814 2.967474 3.042756 2.804925 2.917203 2.900297 3.012874 2.725082 2.938760 2.773253 2.743338 2.660994 2.735600 2.731402 2.809969 2.773937 2.639823 2.760115 2.790906 2.868973 2.695413 2.749903 2.804715 2.780738 2.825646 2.774274 2.869284 2.790476 2.800331 2.838289 2.781999 2.822835 3.054119 3.070935 3.046123 2.954891 2.826188 2.847200 3.043118 3.051148 3.329156 3.346089 3.351961 3.472089 3.324098 4.796722 5.110976 5.378843 5.437407 5.398954 57.415071 57.404785 57.401216 57.412904 57.402603 57.402243 57.395246 57.397025 57.393168 57.392606 57.395931 57.394637 57.390835 57.389226 57.395623 57.395732 105.850941 105.841526 105.841765 105.835822 105.843211</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.963195935468D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5232.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T23:13:18.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O C C C C C C C C C C C C C C C C H H H H H 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="49">-0.197034 -0.265788 -0.135260 -0.248866 -0.421595 0.257766 -0.087582 -0.138902 0.391993 -0.548572 0.267648 -0.484358 -0.152760 -0.515358 -0.433244 -0.473756 -0.805846 -0.772962 -0.796799 -0.360119 -0.512865 0.235279 0.263647 0.247335 0.207477 0.201131 0.206726 0.245991 0.223324 0.213196 0.216017 0.210847 0.278847 0.187918 0.219850 0.225280 0.242478 0.214264 0.250093 0.211960 0.250542 0.247538 0.230921 0.218114 0.184450 0.234906 0.203546 0.234403 0.328179</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-10.00694 -10.00290 -9.96540 -9.93672 -9.93378 -9.92073 -9.90813 -9.90695 -9.89891 -9.89742 -9.89469 -9.89247 -9.89176 -9.88709 -9.88270 -9.88265 -1.00574 -0.95693 -0.91692 -0.91439 -0.85253 -0.76413 -0.74132 -0.70736 -0.68487 -0.66948 -0.66445 -0.63176 -0.61736 -0.60592 -0.58812 -0.57339 -0.55587 -0.53070 -0.52010 -0.49230 -0.48112 -0.46307 -0.45174 -0.44361 -0.44112 -0.43077 -0.41255 -0.40540 -0.40019 -0.39238 -0.38582 -0.38402 -0.37718 -0.36810 -0.36557 -0.35685 -0.35138 -0.34931 -0.34596 -0.34423 -0.33702 -0.33173 -0.32589 -0.31920 -0.31670 -0.31217 -0.30746 -0.30474 -0.29515 -0.29248 -0.28267 -0.28063 -0.27378 -0.26657 -0.26215 -0.25711 -0.24267 -0.22658 -0.21757 -0.20741 -0.18878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.07894 0.03617 0.04445 0.05239 0.06745 0.07281 0.08098 0.08431 0.09557 0.09727 0.10315 0.10377 0.10944 0.11670 0.11825 0.12355 0.12392 0.12748 0.13167 0.13632 0.13942 0.14362 0.15085 0.15680 0.15742 0.15827 0.16349 0.16932 0.17057 0.17506 0.18025 0.18540 0.18634 0.19048 0.19680 0.20163 0.20236 0.20736 0.20895 0.21802 0.22014 0.22624 0.23010 0.23200 0.23948 0.24622 0.25067 0.25508 0.25885 0.26858 0.27407 0.28007 0.28270 0.28966 0.29509 0.30398 0.30537 0.31411 0.32337 0.32567 0.33324 0.33526 0.34031 0.35598 0.36162 0.36973 0.37745 0.38562 0.38876 0.40017 0.40545 0.41818 0.42262 0.42543 0.42801 0.44211 0.44712 0.46129 0.46644 0.47039 0.47881 0.48455 0.50644 0.51010 0.52172 0.53109 0.54546 0.56097 0.56498 0.57365 0.58506 0.61188 0.62495 0.63568 0.65799 0.67873 0.68369 0.69779 0.72618 0.74859 0.76609 0.77954 0.80714 0.81412 0.84277 0.85806 0.86980 0.87800 0.88810 0.90173 0.90673 0.91175 0.91946 0.93293 0.94266 0.95397 0.96588 0.97309 0.97811 0.99166 1.00539 1.01963 1.02630 1.03092 1.04854 1.06499 1.07600 1.08720 1.09273 1.10424 1.11040 1.11750 1.13183 1.13591 1.14292 1.14609 1.15819 1.17305 1.17986 1.18383 1.19832 1.21121 1.22337 1.22817 1.24436 1.26059 1.28761 1.30119 1.31461 1.33592 1.34620 1.37200 1.37938 1.39764 1.46523 1.47742 1.55322 1.62033 1.67537 1.68566 1.74628 1.86344 1.98902 22.42218 22.49497 22.53338 22.54350 22.56300 22.61451 22.62906 22.63084 22.64480 22.65460 22.66920 22.68339 22.70426 22.72412 22.73841 22.75092 41.49762 41.52352 41.55302 41.57166 41.62955</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  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="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13280 0.85872 0.98743 0.96411 0.85732 1.35414 1.04951 0.26630 0.43993 0.28664 1.13240 0.85927 0.94186 0.92585 1.02803 1.28380 1.09923 0.25378 0.45455 0.29881 1.13281 0.85872 0.99026 0.94705 0.82502 1.28164 1.15976 0.18050 0.41788 0.36341 1.13238 0.85933 0.94466 0.91162 1.24333 0.94181 1.23193 0.43189 0.14549 0.40035 1.13238 0.85947 0.94935 0.90381 1.24371 1.03944 1.14700 0.47384 0.26204 0.41937 1.17450 0.81361 0.73822 0.57512 0.89767 0.89357 0.70446 0.02792 0.04787 -0.09621 1.17432 0.81397 0.71966 0.57008 0.87307 0.84650 0.89980 0.04339 0.01884 0.13151 1.17431 0.81397 0.71494 0.66765 0.82235 0.93779 0.85792 0.00186 0.10069 0.01300 1.17439 0.81388 0.72520 0.50122 0.86369 0.83188 0.86715 -0.03463 -0.01967 -0.09142 1.17430 0.81405 0.71930 0.69265 0.86130 0.88224 0.91495 0.08541 0.17921 0.18539 1.17468 0.81361 0.76439 0.49565 0.81444 0.90901 0.69033 -0.00556 0.05602 0.01989 1.17428 0.81414 0.72025 0.65097 0.86641 0.88786 0.90608 0.10299 0.17240 0.18398 1.17456 0.81386 0.75546 0.55143 0.74208 0.78629 0.95152 0.10292 0.03349 0.21204 1.17429 0.81417 0.72074 0.65365 0.91743 0.86093 0.87706 0.22940 0.10386 0.14826 1.17430 0.81423 0.72101 0.62425 0.89112 0.85938 0.90152 0.15886 0.09001 0.18336 1.17427 0.81414 0.72209 0.65394 0.87132 0.89196 0.90806 0.09711 0.16458 0.19435 1.17425 0.81423 0.72209 0.73615 0.91157 0.91218 0.88465 0.22684 0.22920 0.17844 1.17425 0.81424 0.72351 0.71631 0.90031 0.91631 0.88996 0.21506 0.21909 0.18980 1.17418 0.81419 0.72555 0.72044 0.88001 0.91720 0.93594 0.17018 0.21880 0.22200 1.17443 0.81419 0.74140 0.61860 0.83979 0.92628 0.80816 0.11697 0.19193 0.11868 1.17436 0.81428 0.74847 0.66992 0.92891 0.81063 0.89178 0.18325 0.12684 0.15670 0.51713 0.25109 0.51087 0.24448 0.51121 0.24283 0.51374 0.29666 0.51644 0.26497 0.51442 0.28623 0.51709 0.25374 0.51719 0.27138 0.51509 0.27475 0.51566 0.27320 0.51598 0.27613 0.50863 0.21432 0.51702 0.28693 0.51098 0.27235 0.51281 0.27078 0.50902 0.24365 0.51080 0.28297 0.51056 0.24590 0.51259 0.27700 0.50663 0.24173 0.50994 0.24391 0.50710 0.26385 0.51628 0.25746 0.51742 0.29838 0.51377 0.25059 0.51274 0.28901 0.51126 0.25492 0.49170 0.18153</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="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O C C C C C C C C C C C C C C C C H H H H H 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="49">-0.196895 -0.277588 -0.157054 -0.242801 -0.430413 0.223264 -0.091132 -0.104475 0.368322 -0.508790 0.267539 -0.479359 -0.123648 -0.499784 -0.418031 -0.491819 -0.789603 -0.758835 -0.778488 -0.350437 -0.505147 0.231777 0.244651 0.245966 0.189599 0.218591 0.199356 0.229169 0.211425 0.210163 0.211132 0.207889 0.277049 0.196049 0.216667 0.216411 0.247324 0.206230 0.243539 0.210415 0.251640 0.246151 0.229051 0.226260 0.184200 0.235632 0.198251 0.233820 0.326767</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">7.51663257e-01 -8.01782671e-01 -1.65240269e+00</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">1.9105 -2.0379 -4.2000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0441</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.8762 -119.9888 -134.6495</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.4903 10.9144 -7.4263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7047 8.1827 -6.4780 8.4903 10.9144 -7.4263</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.8762 42.1691 -18.2540 0.3026 -34.8643 -29.2151 19.3886 -1.0096 -8.6431 17.8849</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5105.9635 -1846.5985 -1238.4386 315.9053 246.6519 71.6188 -23.9260 45.2923 -18.9821 -1104.2711 -1150.6958 -523.0558 -90.1742 -29.6882 63.7561</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">-1001.228011</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.736E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.115E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2673836,6.0836368,-4.8162532,6.3123291,8.114599,-5.5212971</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H28O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7516633 -0.8017827 -1.6524027</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="-0.12663014"
                        y3="0.19264068"
                        z3="1.26077432">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015870 -0.000023049 0.000111718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021883 -0.000003719 -0.000102602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000046459 0.000028376 0.000077251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000044422 0.000040977 0.000010800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011836 0.000001068 0.000005007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000981 0.000063440 -0.000145717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006874 -0.000042293 0.000005287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000032805 -0.000032335 0.000002872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046854 0.000081127 0.000062443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000042251 0.000003251 -0.000021323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000133111 -0.000105566 -0.000006121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015634 0.000019366 -0.000002791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026449 -0.000081092 0.000051736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013318 0.000010515 -0.000017441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008461 -0.000007723 -0.000007708</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
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                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
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                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H28O5/c1-14(2)10-12-7-5-6-11(8-9-17)16(12)13(18-4)19-15(14,3)20-21-16/h11-13,17H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,21,15,14,12,16,20,10,8,7,13,9,11,6,5,4,2,3,1/E:(1,2)/rA:49OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s6;s6;;s7s9;s2s3s9;s7;s2s4s6;s8;s12s14;s8;s9;s9;s11;s5s16;s4;s7;s8;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000190835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H28O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="0.40621"
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                        z3="-0.95819"/>
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                        x3="-2.41474"
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                        x3="-2.27448"
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                        x3="-2.81878"
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                        x3="3.18521"
                        y3="-1.74175"
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                        id="a18"
                        x3="3.3884"
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                        x3="3.50656"
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                        x3="-4.1457"
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                        id="a21"
                        x3="0.66359"
                        y3="3.56867"
                        z3="-1.23527"/>
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                        x3="1.36923"
                        y3="-2.95666"
                        z3="-0.18937"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.51925"
                        y3="-2.52032"
                        z3="0.1531"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.76254"
                        y3="-3.27466"
                        z3="-1.25614"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.23431"
                        y3="1.08936"
                        z3="-2.05378"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.82291"
                        y3="0.23609"
                        z3="-2.51581"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.46339"
                        y3="0.06894"
                        z3="-1.8907"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08666"
                        y3="-2.07139"
                        z3="-2.8221"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.22619"
                        y3="-2.26092"
                        z3="-1.48223"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.27778"
                        y3="0.05822"
                        z3="1.80567"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.0443"
                        y3="-1.19028"
                        z3="0.7917"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.16698"
                        y3="-2.84733"
                        z3="1.59818"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.24241"
                        y3="-1.42838"
                        z3="1.68516"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.65714"
                        y3="-1.4076"
                        z3="2.52895"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.57056"
                        y3="-2.55873"
                        z3="-0.97427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.91017"
                        y3="-1.12259"
                        z3="-1.82548"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.37247"
                        y3="-0.97355"
                        z3="-0.81562"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.2213"
                        y3="2.23371"
                        z3="0.99574"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.90734"
                        y3="0.83244"
                        z3="1.87842"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.28638"
                        y3="1.07934"
                        z3="0.1381"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.95138"
                        y3="1.74483"
                        z3="1.10961"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.70882"
                        y3="0.5838"
                        z3="-0.03262"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.24868"
                        y3="4.4993"
                        z3="-0.81975"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.43546"
                        y3="3.50685"
                        z3="-2.32078"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.75918"
                        y3="3.54244"
                        z3="-1.09353"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.14653"
                        y3="-0.71978"
                        z3="1.9873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <formula concise="C 16 H 28 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</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/C16H28O5/c1-14(2)10-12-7-5-6-11(8-9-17)16(12)13(18-4)19-15(14,3)20-21-16/h11-13,17H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,21,15,14,12,16,20,10,8,7,13,9,11,6,5,4,2,3,1/E:(1,2)/rA:49OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s6;s6;;s7s9;s2s3s9;s7;s2s4s6;s8;s12s14;s8;s9;s9;s11;s5s16;s4;s7;s8;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s5;/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-3012.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=000190835-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">000190835</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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="49">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000266 0.000055 0.144914 0.024727</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.353095e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2014.5220741690</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.12663"
                                 y3="0.192641"
                                 z3="1.260774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.846296"
                                 y3="0.927481"
                                 z3="-0.82647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.306824"
                                 y3="0.730555"
                                 z3="1.532249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.013895"
                                 y3="2.47894"
                                 z3="-0.496323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.991212"
                                 y3="0.256606"
                                 z3="2.052824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.406784"
                                 y3="0.085124"
                                 z3="-0.201132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.054657"
                                 y3="-1.325832"
                                 z3="-0.735249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.945524"
                                 y3="0.362177"
                                 z3="-0.34317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.493633"
                                 y3="-1.187144"
                                 z3="0.342312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1321"
                                 y3="-1.942465"
                                 z3="0.189904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.274653"
                                 y3="0.361787"
                                 z3="0.490494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.134731"
                                 y3="-2.308556"
                                 z3="-0.863133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.406212"
                                 y3="1.170274"
                                 z3="-0.958186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.414735"
                                 y3="-0.226763"
                                 z3="-1.701024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.274484"
                                 y3="-1.775973"
                                 z3="-1.771899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.818777"
                                 y3="-0.107233"
                                 z3="0.858453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.185213"
                                 y3="-1.741749"
                                 z3="1.617784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.388396"
                                 y3="-1.470591"
                                 z3="-0.894982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.506562"
                                 y3="1.173168"
                                 z3="0.91178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.145699"
                                 y3="0.675282"
                                 z3="0.921647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.66359"
                                 y3="3.568667"
                                 z3="-1.235274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.487748"
                                 y3="-1.178634"
                                 z3="-1.74671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.035273"
                                 y3="1.465096"
                                 z3="-0.381967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.682405"
                                 y3="-2.067502"
                                 z3="1.19196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.369233"
                                 y3="-2.956662"
                                 z3="-0.189374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.519252"
                                 y3="-2.520318"
                                 z3="0.153098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.76254"
                                 y3="-3.274658"
                                 z3="-1.256138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.234309"
                                 y3="1.089357"
                                 z3="-2.053782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.82291"
                                 y3="0.236094"
                                 z3="-2.515814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.463393"
                                 y3="0.068941"
                                 z3="-1.890696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.086661"
                                 y3="-2.071394"
                                 z3="-2.822103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.226185"
                                 y3="-2.260917"
                                 z3="-1.482226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.277776"
                                 y3="0.058222"
                                 z3="1.805668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.044304"
                                 y3="-1.190277"
                                 z3="0.791701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.166982"
                                 y3="-2.847332"
                                 z3="1.598184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.242408"
                                 y3="-1.428375"
                                 z3="1.685155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.657139"
                                 y3="-1.407602"
                                 z3="2.528953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.570562"
                                 y3="-2.558729"
                                 z3="-0.97427">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.91017"
                                 y3="-1.12259"
                                 z3="-1.825483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.372472"
                                 y3="-0.973551"
                                 z3="-0.815619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.2213"
                                 y3="2.233709"
                                 z3="0.995744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.907341"
                                 y3="0.832443"
                                 z3="1.878417">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.286379"
                                 y3="1.079344"
                                 z3="0.138101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.951377"
                                 y3="1.744827"
                                 z3="1.109607">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.708815"
                                 y3="0.583797"
                                 z3="-0.032621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.248679"
                                 y3="4.499303"
                                 z3="-0.819747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.435458"
                                 y3="3.50685"
                                 z3="-2.320781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.759177"
                                 y3="3.542439"
                                 z3="-1.093528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.146532"
                                 y3="-0.719775"
                                 z3="1.987295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 28 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H28O5/c1-14(2)10-12-7-5-6-11(8-9-17)16(12)13(18-4)19-15(14,3)20-21-16/h11-13,17H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,21,15,14,12,16,20,10,8,7,13,9,11,6,5,4,2,3,1/E:(1,2)/rA:49OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s6;s6;;s7s9;s2s3s9;s7;s2s4s6;s8;s12s14;s8;s9;s9;s11;s5s16;s4;s7;s8;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.780568 0.000000 3.244455 4.916684 4.522935 5.269238 4.834746 2.855064 2.166367 2.955802 4.232777 2.713842 4.776409 1.106989 4.308461 3.082216 2.197735 2.830065 4.988333 5.126930 6.283012 4.207226 6.615747 3.072041 4.054146 2.476201 2.941263 0.000000 4.331442 4.964737 5.300858 5.855259 6.426564 3.539454 2.176479 3.931861 4.185143 2.730464 5.049653 1.107399 4.605668 3.495331 2.190443 4.328070 5.118007 4.540414 6.535155 5.638310 6.990378 2.489417 4.984906 3.088410 2.404904 1.768499 0.000000 3.452631 2.032486 3.760139 2.098857 6.698041 2.202679 2.757525 2.864726 4.003532 3.877125 3.341512 3.851977 1.111948 2.978933 3.818850 4.385690 5.495761 4.224265 4.416924 5.311225 2.645981 2.302674 2.843791 4.549878 4.597210 4.579853 4.546930 0.000000 4.140274 4.098167 5.140675 3.533066 5.559767 2.717712 3.022463 2.179751 5.369081 4.560604 5.083671 3.111300 2.875393 1.108321 2.192200 3.534869 6.788210 5.718180 6.405449 4.171855 4.350690 2.816401 2.471608 5.032966 5.078956 3.848780 3.877699 2.274573 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6.460363 5.958247 2.156709 5.497471 4.668761 2.612250 3.695675 5.135211 3.155189 4.772702 4.719022 4.348994 3.881869 5.097848 4.133779 0.000000 3.262716 5.569681 4.813556 4.947195 2.733926 3.093360 3.457385 2.214805 5.556141 4.286058 5.548958 2.763239 4.532148 2.745614 2.740020 1.108288 6.308202 6.656058 6.965209 2.170315 6.364327 4.349604 3.073540 3.849427 4.854064 2.121935 3.707389 4.903347 3.803419 2.992744 3.840967 2.519939 1.781697 0.000000 4.494793 4.676791 4.033089 6.534378 8.740552 4.960710 4.176893 6.340940 2.187884 2.634916 3.510224 4.985288 5.504365 6.993405 6.489593 6.624549 1.105907 2.856627 4.092785 8.145049 7.447181 4.599039 7.041413 2.635579 2.537561 4.914875 4.875541 6.118410 7.164602 8.039826 6.909543 7.120772 6.175005 6.478913 0.000000 4.679347 4.195196 3.647192 6.156808 9.393300 5.240586 4.837988 6.753568 2.218025 3.489137 2.916154 6.015157 5.334475 7.564895 7.385251 7.231126 1.104719 2.718129 2.812046 8.681512 6.804945 5.092891 7.214877 3.650390 3.755616 6.061045 6.091754 6.031872 7.563510 8.626009 7.796535 8.155079 6.688594 7.345143 1.782567 0.000000 3.452307 4.167606 2.718177 5.589655 7.841783 4.366832 4.175478 5.706638 2.203800 2.843057 2.726233 5.166841 4.885924 6.709023 6.553925 5.870876 1.104873 3.501719 3.161826 7.293863 6.550336 4.799998 6.224514 2.474387 3.383429 4.932045 5.432036 5.753813 6.944224 7.692489 7.181787 7.171555 5.198574 5.964204 1.788601 1.795969 0.000000 5.121981 3.892120 4.714503 6.185178 9.507543 4.838076 3.733464 6.273530 2.185042 2.771494 3.514872 4.713249 4.890688 6.464520 5.950923 7.084657 2.744940 1.106126 4.181906 8.578695 6.787016 3.464833 6.925848 3.643530 2.370709 5.213314 4.400884 5.060085 6.267131 7.564457 5.971277 6.822205 6.984235 6.981960 2.619864 2.966752 3.798948 0.000000 4.525149 2.516475 4.156829 4.808960 8.909281 3.885778 3.063311 5.289570 2.208394 2.809895 2.823297 4.323639 3.504174 5.401167 5.225937 6.407441 3.509287 1.102559 3.621988 7.782310 5.234822 2.424350 5.765177 3.867914 2.900889 5.048585 4.294688 3.479233 4.972386 6.484312 5.182837 6.250477 6.441611 6.504613 3.842159 3.767352 4.371083 1.795321 0.000000 5.090514 3.161583 4.220742 5.569456 9.870148 4.933526 4.332908 6.474909 2.217310 3.528439 2.808897 5.666902 4.510824 6.885333 6.763163 7.434184 2.814456 1.105329 2.888271 8.848502 5.879087 4.000009 6.869807 4.340933 3.652993 6.167926 5.644245 4.786756 6.537328 7.977679 6.852126 7.735714 7.222292 7.592036 3.284921 2.545123 3.783772 1.783541 1.783358 0.000000 3.929992 2.630082 2.492494 3.545962 8.513032 4.383141 5.068954 5.656093 3.557908 4.738625 2.157663 6.562210 3.587960 6.715011 7.344456 6.479305 4.023991 4.162284 1.101441 7.530396 3.647113 5.161148 5.488207 4.998490 5.636897 6.766362 7.161289 4.419419 6.462628 7.596241 7.828430 8.240877 5.968966 7.143046 5.116919 3.863782 3.991009 5.193303 4.395551 3.859113 0.000000 4.130829 3.401963 2.625434 4.848635 8.918871 4.847132 5.131528 6.277948 2.904638 4.272371 2.193973 6.542512 4.518667 7.341864 7.638298 6.867604 2.686236 3.642116 1.100502 8.111200 5.263451 5.373974 6.389385 4.391027 5.007501 6.607998 6.964302 5.386962 7.245735 8.313656 8.152007 8.470537 6.233810 7.321046 3.763961 2.293669 2.646508 4.444242 4.305273 3.276552 1.792571 0.000000 4.639104 2.628206 3.308028 4.540428 9.508773 4.809296 4.945208 6.291468 2.897000 4.368465 2.164743 6.470608 4.033089 7.070589 7.405799 7.239483 3.370548 2.894098 1.102496 8.478039 4.605159 4.804225 6.354727 4.899172 4.990624 6.831043 6.811227 4.606921 6.713996 8.074398 7.701013 8.379822 6.849204 7.701772 4.336321 2.946857 3.815167 3.871090 3.255476 2.265253 1.789554 1.798146 0.000000 4.130475 6.166803 5.371783 4.340658 2.045902 4.127565 5.374081 2.836499 7.122033 6.346945 6.407773 5.315554 4.857413 3.761394 4.848822 2.185403 7.958981 8.260119 7.482432 1.103185 5.488422 6.034153 2.444278 6.001047 7.218050 5.002160 6.400052 5.287404 4.466579 3.471101 5.787837 4.825918 2.475899 3.088476 8.485144 8.805599 7.458206 8.913064 7.994852 8.965631 7.190220 7.948771 8.321497 0.000000 4.777268 6.611943 6.217577 5.109851 2.129761 4.334114 5.179868 2.789504 7.426444 6.367716 7.006551 4.672209 5.231073 2.950149 3.810455 2.200859 8.393312 8.398155 8.290457 1.111799 6.262472 5.748785 2.836645 6.131414 7.035772 4.454586 5.653119 5.364248 3.823034 2.295342 4.659071 3.520219 3.092812 2.568549 8.744161 9.334023 8.048889 8.905631 8.010933 9.247064 8.164954 8.829045 9.010451 1.796215 0.000000 4.797579 3.912843 4.566729 2.059513 7.328615 4.505252 5.828978 4.707172 6.223012 6.579985 4.789608 6.947132 3.335628 5.496010 6.830229 5.783236 7.315430 6.745600 4.967410 6.079979 1.100408 5.758071 3.822892 6.881716 7.566005 7.303909 7.851590 3.626401 5.034191 5.878309 7.255157 7.629819 5.744474 6.768443 8.266555 7.573755 7.204582 7.802218 6.300851 6.852577 4.155165 5.840527 5.377417 5.380522 6.366121 0.000000 4.911971 3.297965 4.828347 2.136109 7.690335 4.112237 5.100366 4.412368 5.775961 6.040189 4.601883 6.197514 2.705015 4.737886 5.962657 5.810264 7.114860 5.960509 5.032614 6.286344 1.110941 4.720811 3.745967 6.593461 6.869630 6.802038 6.968322 2.440496 3.979461 5.215863 6.142411 6.883164 6.023475 6.622635 7.949537 7.409240 7.253111 6.959398 5.272688 6.151389 4.514548 6.069571 5.173826 5.840942 6.343773 1.809130 0.000000 4.507788 2.630003 3.873760 2.129247 8.140269 4.176217 5.170475 4.939829 4.997001 5.667856 3.590458 6.531610 2.734227 5.656631 6.709405 6.171547 6.107981 5.274869 3.562030 6.866519 1.105030 4.932718 4.384008 6.152587 6.573269 7.004227 7.270372 3.043833 5.078008 6.322650 7.020937 7.660539 6.069769 7.001865 7.075055 6.212609 6.199323 6.365500 4.860354 5.225008 2.866293 4.559731 3.737713 6.379313 7.191245 1.808908 1.805450 0.000000 5.153615 7.715593 6.629957 6.559736 0.990827 5.282261 5.901857 4.104649 7.829210 6.644306 7.647495 5.171432 6.563620 4.616218 4.847242 2.658559 8.402318 9.039704 8.922780 2.020756 7.907794 6.774840 4.479620 6.035349 7.224731 4.445604 6.022182 6.968265 5.677864 4.300447 5.858327 4.254460 2.977924 2.463773 8.590252 9.420488 7.852629 9.388309 8.922443 9.926337 8.928990 9.186613 9.779374 2.876281 2.443554 8.014148 8.220857 8.680251 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H28O5</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="-0.136559"
                                 y3="0.132556"
                                 z3="1.256748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.823802"
                                 y3="1.009741"
                                 z3="-0.786911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.278679"
                                 y3="0.70163"
                                 z3="1.558569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.056088"
                                 y3="2.491172"
                                 z3="-0.406006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.004774"
                                 y3="0.019148"
                                 z3="2.020436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.406016"
                                 y3="0.075887"
                                 z3="-0.210016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.100347"
                                 y3="-1.29792"
                                 z3="-0.7976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.951665"
                                 y3="0.312375"
                                 z3="-0.350364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.528611"
                                 y3="-1.130113"
                                 z3="0.29983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.191205"
                                 y3="-1.918984"
                                 z3="0.108676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.262379"
                                 y3="0.404332"
                                 z3="0.508861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.058274"
                                 y3="-2.309756"
                                 z3="-0.972331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.377743"
                                 y3="1.214541"
                                 z3="-0.91771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.396126"
                                 y3="-0.234959"
                                 z3="-1.733714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.208965"
                                 y3="-1.775159"
                                 z3="-1.866004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.816412"
                                 y3="-0.231083"
                                 z3="0.825935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.230162"
                                 y3="-1.714909"
                                 z3="1.556229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.437692"
                                 y3="-1.336477"
                                 z3="-0.942275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.467185"
                                 y3="1.234455"
                                 z3="0.970119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.166581"
                                 y3="0.508261"
                                 z3="0.912309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.564218"
                                 y3="3.628789"
                                 z3="-1.096445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.533879"
                                 y3="-1.097097"
                                 z3="-1.799603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.074367"
                                 y3="1.412788"
                                 z3="-0.345302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.740457"
                                 y3="-2.097789"
                                 z3="1.10207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.460649"
                                 y3="-2.90949"
                                 z3="-0.309627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.441339"
                                 y3="-2.573803"
                                 z3="0.032142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.655213"
                                 y3="-3.247639"
                                 z3="-1.401573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.213849"
                                 y3="1.172869"
                                 z3="-2.016724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.814419"
                                 y3="0.277916"
                                 z3="-2.525517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.452243"
                                 y3="0.036718"
                                 z3="-1.917856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.007073"
                                 y3="-2.022156"
                                 z3="-2.926057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.147083"
                                 y3="-2.29962"
                                 z3="-1.602011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.285392"
                                 y3="-0.087959"
                                 z3="1.782391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.008908"
                                 y3="-1.316796"
                                 z3="0.714249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.245307"
                                 y3="-2.818847"
                                 z3="1.492039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.277097"
                                 y3="-1.37308"
                                 z3="1.642736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.687709"
                                 y3="-1.433778"
                                 z3="2.476803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.652915"
                                 y3="-2.414596"
                                 z3="-1.064155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.953882"
                                 y3="-0.965594"
                                 z3="-1.860976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.405955"
                                 y3="-0.813883"
                                 z3="-0.83685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.149721"
                                 y3="2.281743"
                                 z3="1.094919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.873184"
                                 y3="0.867065"
                                 z3="1.924737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.253343"
                                 y3="1.195305"
                                 z3="0.19816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.005477"
                                 y3="1.574662"
                                 z3="1.144366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.721896"
                                 y3="0.438638"
                                 z3="-0.048354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.119411"
                                 y3="4.529065"
                                 z3="-0.646392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.343496"
                                 y3="3.604105"
                                 z3="-2.184959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.659373"
                                 y3="3.629586"
                                 z3="-0.949052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.130312"
                                 y3="-0.95799"
                                 z3="1.9147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a49" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 28 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H28O5/c1-14(2)10-12-7-5-6-11(8-9-17)16(12)13(18-4)19-15(14,3)20-21-16/h11-13,17H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,21,15,14,12,16,20,10,8,7,13,9,11,6,5,4,2,3,1/E:(1,2)/rA:49OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s6;s6;;s7s9;s2s3s9;s7;s2s4s6;s8;s12s14;s8;s9;s9;s11;s5s16;s4;s7;s8;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4619022 0.2302645 0.2041787</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= 16653 NPrTT= 83146 LenC2= 15247 LenP2D= 48443.</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= 266 RedAO= T EigKep= 9.52D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 259 259 260 260 260 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.79102273475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.90500245977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113979725018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.21025631380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305253854030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22006503616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009808722355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22596220708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005897170927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22782653345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001864326366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22797378944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147255989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22798418381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010394370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802521593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041032124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802626274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001046812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802609628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802642002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000323745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802644375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802644643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802644684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802644688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.22802644688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1001.22802645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.963194949734e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.367859117690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.355789522101e+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=640284820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234556 IEndB=      234556 NGot=   939524096 MDV=   308756225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756225 LenY=   308685028</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=  35511 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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523336 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=640064448.</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= 35511 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.12D+02 3.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 7.04D+01 1.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.08D-01 4.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.77D-05 2.74D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.41D-09 6.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 3.37D-13 7.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 4.09D-16 1.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 665 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 186.66 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">218.532 1.773 180.382 8.093 0.091 161.079</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">331.691 9.034 286.964 1.698 2.096 292.989</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">PT6241.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T23:39:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.07894 0.03617 0.04445 0.05239 0.06745 0.07280 0.08099 0.08431 0.09558 0.09727 0.10315 0.10377 0.10945 0.11670 0.11826 0.12355 0.12392 0.12748 0.13167 0.13632 0.13941 0.14362 0.15085 0.15680 0.15742 0.15827 0.16349 0.16932 0.17057 0.17506 0.18025 0.18540 0.18634 0.19048 0.19680 0.20163 0.20236 0.20736 0.20895 0.21802 0.22014 0.22624 0.23010 0.23199 0.23948 0.24622 0.25067 0.25508 0.25885 0.26858 0.27407 0.28008 0.28270 0.28966 0.29509 0.30398 0.30536 0.31412 0.32337 0.32567 0.33324 0.33526 0.34030 0.35598 0.36163 0.36973 0.37745 0.38562 0.38876 0.40017 0.40546 0.41820 0.42262 0.42543 0.42802 0.44211 0.44713 0.46130 0.46644 0.47038 0.47881 0.48455 0.50642 0.51009 0.52171 0.53106 0.54546 0.56097 0.56497 0.57366 0.58507 0.61190 0.62495 0.63567 0.65800 0.67872 0.68368 0.69778 0.72618 0.74859 0.76610 0.77955 0.80715 0.81412 0.84277 0.85806 0.86980 0.87800 0.88810 0.90173 0.90674 0.91176 0.91946 0.93292 0.94265 0.95397 0.96588 0.97308 0.97810 0.99166 1.00539 1.01963 1.02629 1.03092 1.04854 1.06499 1.07600 1.08720 1.09273 1.10424 1.11040 1.11750 1.13183 1.13591 1.14292 1.14609 1.15819 1.17305 1.17986 1.18383 1.19832 1.21121 1.22337 1.22817 1.24437 1.26059 1.28761 1.30119 1.31461 1.33592 1.34619 1.37200 1.37938 1.39764 1.46523 1.47743 1.55322 1.62033 1.67537 1.68566 1.74627 1.86344 1.98903 22.42218 22.49497 22.53338 22.54350 22.56300 22.61451 22.62906 22.63084 22.64480 22.65460 22.66920 22.68339 22.70426 22.72412 22.73841 22.75092 41.49762 41.52351 41.55302 41.57165 41.62955</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O O C C C C C C C C C C C C C C C C H H H H H 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="49">-0.196894 -0.277647 -0.157058 -0.242840 -0.430415 0.223268 -0.091314 -0.104201 0.368457 -0.508983 0.267578 -0.479247 -0.123542 -0.499903 -0.418056 -0.491975 -0.789729 -0.758727 -0.778554 -0.350394 -0.505116 0.231855 0.244627 0.246015 0.189649 0.218565 0.199351 0.229150 0.211422 0.210184 0.211139 0.207893 0.277063 0.196054 0.216689 0.216432 0.247353 0.206204 0.243525 0.210387 0.251639 0.246158 0.229057 0.226250 0.184193 0.235618 0.198242 0.233809 0.326768</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.196894 -0.277647 -0.157058 -0.242840 -0.103647 0.223268 0.140541 0.140426 0.368457 -0.073319 0.267578 -0.061331 0.105608 -0.078298 0.000977 -0.018858 -0.109254 -0.098611 -0.051701 0.060050 0.162554</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">7.83762020e-01 -7.11531821e-01 -1.67854869e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18531572e+02 1.77338138e+00 1.80381582e+02 8.09294048e+00 9.07667518e-02 1.61078800e+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">-11.7806 -0.0009 -0.0007 -0.0001 3.7716 12.6008 19.1863 44.5626 62.4046</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">0.7776 44.4967 62.3628 70.0162 92.0095 105.1806 127.3567 142.8564 166.9722 182.4113 187.0900 195.0049 203.6318 222.1831 225.8209 243.9578 252.7316 266.3865 285.0308 295.6268 300.8057 310.9117 318.2721 328.1902 340.3558 355.7872 374.3809 400.9382 423.6778 443.6263 461.8389 478.3703 503.2246 507.3070 569.7398 574.8181 611.8341 635.5856 653.4806 688.2743 756.3671 786.1382 788.7634 793.0555 812.7250 825.5996 837.8225 850.6200 879.1935 896.7959 921.2655 930.8300 936.9658 944.3985 950.6442 961.1821 991.0747 1002.5836 1011.6985 1020.3970 1032.8512 1047.6305 1054.1202 1064.6033 1086.6696 1097.1240 1102.2119 1113.3079 1117.4200 1119.8991 1135.1733 1139.0048 1142.8250 1148.0849 1174.9096 1196.8958 1204.2751 1234.8824 1248.0480 1253.0391 1257.1486 1271.4914 1283.1411 1297.3847 1305.7118 1313.0446 1324.6123 1329.8208 1334.8522 1336.8441 1349.5516 1353.4831 1365.3266 1375.1408 1379.6228 1382.1436 1384.0861 1394.6754 1429.5964 1448.7154 1453.4657 1453.9905 1463.1056 1464.6650 1469.1394 1471.0140 1478.2744 1481.2923 1482.2929 1484.1408 1487.4733 1488.7789 1494.7089 2944.8036 2947.1117 2948.0437 2967.2787 2975.5457 2977.2067 2980.1907 2982.5674 2982.8146 2985.7236 2994.2069 3011.3965 3016.5162 3020.5317 3035.8894 3047.3235 3048.4131 3053.0418 3061.7114 3067.5830 3072.5324 3082.1068 3083.5625 3097.4973 3116.0425 3119.5034 3129.5202 3556.6147</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">1.9568 4.4710 3.8794 2.9228 2.9859 2.8354 2.7738 1.8219 1.1744 2.0049 2.0504 2.1559 2.1449 1.6121 3.2805 3.3883 3.8946 1.6118 2.7384 2.1982 1.4494 2.4947 3.0386 2.1445 2.7585 3.6321 2.5076 4.7190 3.7366 3.8071 3.5182 3.1349 4.2687 3.1501 6.1503 3.4709 3.4869 4.1678 4.7415 2.4242 1.3894 3.0845 1.5275 4.9108 4.3452 3.7372 2.9563 2.2986 2.8782 2.0859 3.0823 2.1282 1.7469 2.1731 2.6321 3.6035 2.4532 1.6628 2.0460 2.6357 2.0517 3.6497 2.9287 2.0617 1.9564 1.9610 2.4592 1.3093 2.0730 2.1524 2.0240 2.2733 2.3345 1.4395 1.9475 2.0935 1.8284 1.8829 2.3274 1.4207 1.5519 1.3347 1.1976 1.4331 1.3232 1.3531 1.3045 1.3063 1.3877 1.2137 1.4319 1.3335 1.2936 1.1894 1.2882 1.2250 1.2652 1.1973 1.1449 1.0671 1.0548 1.0527 1.0755 1.0612 1.0512 1.0734 1.0526 1.0524 1.0797 1.0862 1.0528 1.0888 1.0594 1.0519 1.0685 1.0700 1.0814 1.0601 1.0367 1.0555 1.0616 1.0545 1.0547 1.0640 1.0830 1.0352 1.0986 1.0983 1.1004 1.0948 1.1015 1.0908 1.0991 1.0982 1.0996 1.1004 1.0984 1.0993 1.1012 1.0999 1.0661</array>
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                        z3="1.109607"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.708815"
                        y3="0.583797"
                        z3="-0.032621"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.248679"
                        y3="4.499303"
                        z3="-0.819747"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.435458"
                        y3="3.50685"
                        z3="-2.320781"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.759177"
                        y3="3.542439"
                        z3="-1.093528"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.146532"
                        y3="-0.719775"
                        z3="1.987295"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H28O5/c1-14(2)10-12-7-5-6-11(8-9-17)16(12)13(18-4)19-15(14,3)20-21-16/h11-13,17H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,21,15,14,12,16,20,10,8,7,13,9,11,6,5,4,2,3,1/E:(1,2)/rA:49OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s1;s6;s6;;s7s9;s2s3s9;s7;s2s4s6;s8;s12s14;s8;s9;s9;s11;s5s16;s4;s7;s8;s10;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
