<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167309</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.2237"
                        y3="1.9422"
                        z3="-1.1944"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1342"
                        y3="-2.4734"
                        z3="-0.5150"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4501"
                        y3="0.6015"
                        z3="1.9132"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.9430"
                        y3="0.1030"
                        z3="-2.0934"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.0144"
                        y3="-0.4758"
                        z3="1.7979"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.0795"
                        y3="2.0079"
                        z3="0.1935"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.8218"
                        y3="-2.8781"
                        z3="1.5901"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3092"
                        y3="0.1731"
                        z3="-0.4908"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0992"
                        y3="1.0705"
                        z3="-0.0832"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1637"
                        y3="0.2418"
                        z3="0.2229"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3964"
                        y3="1.2788"
                        z3="-0.6402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5009"
                        y3="-0.7025"
                        z3="-0.9869"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9608"
                        y3="-0.5517"
                        z3="-1.7921"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6639"
                        y3="2.0027"
                        z3="0.9843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2328"
                        y3="-1.4610"
                        z3="-1.4765"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.1203"
                        y3="2.2475"
                        z3="0.5347"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7534"
                        y3="-0.9489"
                        z3="0.4899"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3480"
                        y3="-0.3089"
                        z3="1.6724"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3838"
                        y3="1.1395"
                        z3="0.6706"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.8519"
                        y3="0.8334"
                        z3="-0.6993"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6444"
                        y3="-1.6824"
                        z3="-0.6917"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.8445"
                        y3="-2.1592"
                        z3="0.5942"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2102"
                        y3="1.8274"
                        z3="-1.5748"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8133"
                        y3="-1.1604"
                        z3="-2.1208"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7365"
                        y3="0.1298"
                        z3="-2.6187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6564"
                        y3="1.5798"
                        z3="1.9907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.1208"
                        y3="2.9535"
                        z3="1.0333"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.4757"
                        y3="-2.0008"
                        z3="-2.4006"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2574"
                        y3="3.2848"
                        z3="0.2086"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.8029"
                        y3="2.0819"
                        z3="1.3757"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6971"
                        y3="-1.3713"
                        z3="0.1196"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.6736"
                        y3="-1.3449"
                        z3="1.7880"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.5431"
                        y3="-0.1354"
                        z3="2.3893"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5011"
                        y3="1.6926"
                        z3="-0.9008"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.1887"
                        y3="0.3895"
                        z3="0.2423"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.0049"
                        y3="0.1044"
                        z3="-1.5011"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.6879"
                        y3="1.4443"
                        z3="-1.8838"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.3956"
                        y3="-2.4108"
                        z3="0.0840"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.5507"
                        y3="-1.1498"
                        z3="-0.3832"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.9144"
                        y3="-2.2433"
                        z3="-1.5944"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.1229"
                        y3="-0.4856"
                        z3="-2.8462"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.4733"
                        y3="-1.1819"
                        z3="2.2843"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1562999999998</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/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,14,13,18,11,15,17,22,19,12,8,10,9,5,7,6,4,1,3,2/CRV:10.3,11.3,17.1,18.1/rA:42OOOOOO1O1CCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s9;s8;s4s10;s8;s9;s2s12s13;s11s14;s5s8;s3s10;s3s6s10;s11;s12;s2s7s17;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;s21;s21;s21;s4;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-15795.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=000167309.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000167309</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">9 37 15 22 18 19 12 41 17 42 19 22 9 11 13 17 10 14 12 18 19 16 20 23 15 21 15 24 25 16 26 27 28 29 30 22 31 32 33 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4488 0.9688 1.4436 1.3541 1.4496 1.3557 1.4383 0.9724 1.4152 0.9725 1.2107 1.2285 1.5606 1.5579 1.5297 1.555 1.5412 1.5256 1.5713 1.5615 1.5795 1.5476 1.5233 1.0996 1.5566 1.5346 1.5333 1.0979 1.0945 1.5438 1.0917 1.0961 1.0974 1.096 1.0957 1.5172 1.0982 1.0921 1.0917 1.0956 1.0941 1.0944 1.0928 1.0955 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 15 18 12 17 9 9 9 11 11 13 1 1 1 8 8 10 9 9 9 12 12 18 8 8 8 16 16 20 4 4 4 10 10 15 8 8 8 15 15 24 9 9 9 16 16 26 2 2 2 12 12 13 11 11 11 14 14 29 5 5 5 8 8 22 3 3 3 10 10 32 3 3 6 11 11 11 34 34 35 12 12 12 38 38 39 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 4 5 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">37 22 19 41 42 11 13 17 13 17 17 8 10 14 10 14 14 12 18 19 18 19 19 16 20 23 20 23 23 10 15 21 15 21 21 15 24 25 24 25 25 16 26 27 26 27 27 12 13 28 13 28 28 14 29 30 29 30 30 8 22 31 22 31 31 10 32 33 32 33 33 6 10 10 34 35 36 35 36 36 38 39 40 39 40 40 7 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">110.0811 121.0774 93.4279 108.2679 107.8527 99.0913 108.5446 118.1429 114.4345 111.9163 105.0514 108.5703 107.0511 104.5684 112.21 104.3076 119.5305 110.2466 118.0802 112.5604 118.5179 113.2041 81.1504 104.2975 117.5825 108.5083 112.5165 107.6239 105.9444 108.7672 106.3395 106.055 111.1108 113.2998 110.8789 106.4499 109.9095 113.2092 109.7118 111.4171 106.1547 104.0232 113.9425 112.2053 109.6578 110.0549 106.9434 109.8359 110.7975 105.7925 114.1999 108.9181 106.8982 106.8674 110.1348 112.1448 110.7788 109.8898 107.0667 113.2271 108.278 106.364 116.6046 108.0795 103.364 91.2859 110.5799 110.5869 117.9049 117.8067 107.5211 128.1522 94.1306 137.717 110.1224 112.2948 110.9023 107.1009 107.7466 108.4948 113.1114 111.111 110.5944 108.2103 107.4255 106.0693 121.2374 116.298 122.2513</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">37 37 37 22 22 22 15 15 19 19 19 18 18 41 41 41 42 42 42 11 11 11 13 13 13 17 17 17 9 9 9 13 13 13 17 17 17 9 9 9 11 11 11 17 17 17 9 9 9 11 11 11 13 13 13 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 10 10 10 9 9 9 18 18 18 19 19 19 9 9 9 12 12 12 19 19 19 9 9 12 12 18 18 8 8 8 20 20 20 23 23 23 8 8 8 16 16 16 23 23 23 4 4 4 10 10 10 21 21 21 4 4 4 10 10 10 15 15 15 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 5 5 8 8 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">9 9 9 15 15 15 22 22 18 18 18 19 19 12 12 12 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">8 10 14 12 13 28 7 17 10 32 33 6 10 10 15 21 8 22 31 1 10 14 1 10 14 1 10 14 16 20 23 16 20 23 16 20 23 15 24 25 15 24 25 15 24 25 5 22 31 5 22 31 5 22 31 12 18 19 12 18 19 12 18 19 16 26 27 16 26 27 16 26 27 4 15 21 4 15 21 4 15 21 3 32 33 3 32 33 3 32 33 3 6 3 6 3 6 14 29 30 14 29 30 14 29 30 34 35 36 34 35 36 34 35 36 2 13 28 2 13 28 2 13 28 38 39 40 38 39 40 38 39 40 2 12 28 2 12 28 2 12 28 11 29 30 11 29 30 11 29 30 2 7 2 7 2 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">75.7453 -45.5963 -173.3585 -81.5392 45.5575 161.0601 157.7808 -27.4109 0.5762 -119.9853 121.0318 179.5874 -0.571 178.2522 58.515 -59.5737 -167.2789 61.8036 -48.7253 65.0131 -176.8687 -46.0581 -54.6921 63.4261 -165.7634 -174.0376 -55.9195 74.8911 39.7601 165.1402 -74.7466 155.0044 -79.6155 40.4977 -85.6386 39.7415 159.8547 -63.4545 177.7962 59.2885 -173.0558 68.1949 -50.3128 63.8023 -54.947 -173.4547 -53.9684 72.6624 -171.5241 60.1337 -173.2356 -57.4221 -175.1226 -48.4918 67.3217 65.0583 -154.2678 -62.3865 -53.9564 86.7175 178.5988 -176.5092 -35.8352 56.0461 -79.6021 161.0391 39.3265 34.3432 -85.0157 153.2718 160.7004 41.3415 -80.371 -69.3423 47.3815 172.989 150.1776 -93.0987 32.5088 57.7454 174.4691 -59.9234 110.4175 -135.3933 -3.7541 -112.1671 2.0221 133.6613 -0.4996 113.6895 -114.6712 -116.2832 63.5316 117.856 -62.3291 0.5355 -179.6496 -20.1584 -140.5566 100.3199 -148.6869 90.9149 -28.2085 94.9721 -25.4261 -144.5496 174.5738 -66.1708 55.4028 -64.2162 55.0392 176.6128 53.1258 172.3812 -66.0452 -169.5889 65.2451 -54.1548 72.2097 -52.9563 -172.3562 -54.7366 -179.9026 60.6975 175.2438 -62.8189 54.7004 -65.5177 56.4196 173.9389 60.2137 -177.8489 -60.3296 -64.021 60.6348 -178.8331 54.8578 179.5136 -59.9543 172.1164 -63.2278 57.3043 -8.6194 111.3658 -130.5288 113.6154 -126.3993 -8.294 -129.0075 -9.0223 109.0831 158.5768 -26.6723 29.5306 -155.7184 -88.8767 85.8743</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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13891 LenP2D= 45845.</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= 260 RedAO= T EigKep= 6.91D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 18 out of a maximum of 252</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00204 0.00309 0.00455 0.00458 0.00530 0.00582 0.00779 0.00904 0.01145 0.01181 0.01444 0.01522 0.01962 0.02419 0.02566 0.03010 0.03082 0.03355 0.03697 0.03823 0.04065 0.04212 0.04514 0.04611 0.04768 0.04869 0.05010 0.05070 0.05350 0.05372 0.05376 0.05579 0.05712 0.05726 0.05824 0.06077 0.06211 0.06511 0.06830 0.06889 0.07015 0.07189 0.07350 0.07590 0.07754 0.07914 0.08208 0.08606 0.08876 0.08932 0.09141 0.09813 0.10167 0.10353 0.10978 0.12378 0.12994 0.13941 0.15463 0.15865 0.15937 0.15985 0.15996 0.16009 0.16085 0.16248 0.16527 0.17192 0.17861 0.18249 0.19360 0.20720 0.21332 0.22263 0.22971 0.24401 0.24913 0.25277 0.25438 0.25983 0.26388 0.26859 0.27813 0.28019 0.28284 0.28444 0.29112 0.29560 0.29832 0.30007 0.30606 0.31543 0.33665 0.33803 0.33942 0.33995 0.34072 0.34106 0.34167 0.34181 0.34195 0.34219 0.34274 0.34313 0.34366 0.34531 0.34605 0.34665 0.34754 0.36026 0.38469 0.41213 0.43945 0.44120 0.47437 0.52349 0.53116 0.54432 0.87574 0.98607</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.36120877D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00113795 0.00000282 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000285 0.00000080 0.00000080</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="291">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 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>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="291">2.79185 1.89793 2.84404 2.62626 2.90633 2.68614 2.82977 1.88259 2.75851 1.88417 2.33429 2.36547 2.99215 2.96177 2.92417 2.93800 2.96308 2.91411 2.99395 2.95524 2.92877 2.96031 2.90757 2.09096 2.94809 2.90618 2.90599 2.09093 2.08345 2.95593 2.07883 2.08302 2.08095 2.08548 2.08577 2.92055 2.11009 2.07540 2.07235 2.08902 2.08938 2.09363 2.08139 2.08908 2.08619 1.89044 2.05561 1.57082 1.89117 1.86415 1.74578 1.89122 2.04605 2.02926 1.94124 1.81959 1.87890 1.89814 1.80311 1.95274 1.82584 2.09052 1.92571 2.02695 1.99758 2.07676 1.91902 1.47541 1.82245 2.03361 1.83636 1.98349 1.87776 1.89912 1.87655 1.79512 1.89249 1.96116 1.98609 1.93993 1.90226 1.95518 1.92745 1.89709 1.91034 1.87085 1.81856 1.95693 1.90144 1.91430 1.96630 1.90592 1.86001 1.93458 1.80946 2.01006 1.88445 1.95225 1.87069 1.92449 1.91739 1.94396 1.91846 1.88903 1.98124 1.89360 1.90238 2.04153 1.83240 1.79857 1.57155 1.89817 1.92772 2.03968 2.02756 1.95604 2.23485 1.65989 2.38294 1.91542 1.94801 1.96143 1.86917 1.86785 1.89796 1.95193 1.94486 1.89874 1.89869 1.87995 1.88748 2.08876 2.08488 2.10635 1.51024 -0.60874 -2.84740 -1.47172 0.72773 2.82512 2.82542 -0.40132 0.07559 -1.99300 2.13680 2.96691 -0.07658 -1.20238 3.00787 0.95216 2.91478 0.61364 -1.33293 1.13825 -3.06039 -0.77167 -0.99375 1.09080 -2.90366 -3.04541 -0.96086 1.32786 0.66896 2.87217 -1.30601 2.69975 -1.38023 0.72478 -1.50485 0.69835 2.80336 -1.06404 3.11911 1.03512 -3.01205 1.17110 -0.91289 1.12761 -0.97243 -3.05642 -0.93886 1.28753 -3.01493 1.05427 -3.00252 -1.02180 -3.02889 -0.80249 1.17823 1.12282 -2.72998 -1.05241 -0.95036 1.48002 -3.12559 -3.09526 -0.66487 1.01270 -1.39786 2.81633 0.70464 0.56676 -1.50224 2.66926 2.77231 0.70331 -1.40838 -1.15141 0.81148 3.03562 2.72432 -1.59597 0.62816 1.06813 3.03102 -1.02803 1.93048 -2.41275 -0.04060 -1.98615 -0.04619 2.32596 -0.06964 1.87033 -2.04071 -1.95364 1.30031 2.15078 -0.87846 0.07566 -2.95358 -0.34383 -2.46258 1.74003 -2.57803 1.58640 -0.49417 1.60144 -0.51732 -2.59789 3.06108 -1.15275 0.98490 -1.10183 0.96753 3.10517 0.98982 3.05918 -1.08636 -2.97488 1.15517 -1.04030 1.29551 -0.85763 -3.05309 -0.95294 -3.10608 0.98164 2.91400 -1.23975 0.83963 -1.28204 0.84739 2.92678 0.95304 3.08247 -1.12133 -1.12838 0.98467 -3.13843 1.00707 3.12013 -1.00297 3.04514 -1.12498 1.03510 -0.13825 1.96820 -2.22143 1.95967 -2.21706 -0.12350 -2.19666 -0.09020 2.00336 2.73454 -0.49307 0.46622 -2.76139 -1.53345 1.52212</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">0.000196 0.000039 0.007705 0.001138</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">-3.301646e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">9 37 15 22 18 19 12 41 17 42 19 22 9 11 13 17 10 14 12 18 19 16 20 23 15 21 15 24 25 16 26 27 28 29 30 22 31 32 33 34 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4775 1.0044 1.505 1.39 1.5376 1.4218 1.4976 0.9962 1.4595 0.997 1.2352 1.2517 1.5833 1.5673 1.5473 1.5548 1.5678 1.542 1.5843 1.5639 1.5498 1.5666 1.5386 1.1065 1.5601 1.5379 1.5377 1.1065 1.1025 1.5642 1.1 1.1023 1.1012 1.1036 1.1037 1.5453 1.1167 1.0982 1.0966 1.1054 1.1056 1.1079 1.1014 1.1055 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 15 18 12 17 9 9 9 11 11 13 1 1 1 8 8 10 9 9 9 12 12 18 8 8 8 16 16 20 4 4 4 10 10 15 8 8 8 15 15 24 9 9 9 16 16 26 2 2 2 12 12 13 11 11 11 14 14 29 5 5 5 8 8 22 3 3 3 10 10 32 3 3 6 11 11 11 34 34 35 12 12 12 38 38 39 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 4 5 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">37 22 19 41 42 11 13 17 13 17 17 8 10 14 10 14 14 12 18 19 18 19 19 16 20 23 20 23 23 10 15 21 15 21 21 15 24 25 24 25 25 16 26 27 26 27 27 12 13 28 13 28 28 14 29 30 29 30 30 8 22 31 22 31 31 10 32 33 32 33 33 6 10 10 34 35 36 35 36 36 38 39 40 39 40 40 7 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">108.3313 117.7525 89.9953 108.3662 106.817 100.0307 108.3603 117.2161 116.2565 111.2384 104.2582 107.6513 108.7528 103.316 111.9026 104.6047 119.7662 110.3219 116.1683 114.4701 118.9804 109.9311 84.5281 104.4249 116.5247 105.2188 113.6478 107.5744 108.8043 107.4708 102.8457 108.4268 112.386 113.8212 111.1553 108.9908 112.0158 110.4366 108.7062 109.4583 107.1838 104.1893 112.1032 108.9591 109.6799 112.6628 109.212 106.6129 110.8354 103.6747 115.1595 107.9499 111.8532 107.1827 110.2475 109.8748 111.3713 109.9344 108.2302 113.5049 108.4994 109.0183 116.9826 104.9927 103.0232 90.0539 108.7719 110.4437 116.8843 116.1556 112.0563 128.0583 95.0915 136.5753 109.749 111.6098 112.3851 107.0936 107.0165 108.7471 111.8446 111.431 108.7914 108.7948 107.7042 108.1377 119.6831 119.4516 120.6886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-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</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">37 37 37 22 22 22 15 15 19 19 19 18 18 41 41 41 42 42 42 11 11 11 13 13 13 17 17 17 9 9 9 13 13 13 17 17 17 9 9 9 11 11 11 17 17 17 9 9 9 11 11 11 13 13 13 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 10 10 10 9 9 9 18 18 18 19 19 19 9 9 9 12 12 12 19 19 19 9 9 12 12 18 18 8 8 8 20 20 20 23 23 23 8 8 8 16 16 16 23 23 23 4 4 4 10 10 10 21 21 21 4 4 4 10 10 10 15 15 15 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 5 5 8 8 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">9 9 9 15 15 15 22 22 18 18 18 19 19 12 12 12 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">8 10 14 12 13 28 7 17 10 32 33 6 10 10 15 21 8 22 31 1 10 14 1 10 14 1 10 14 16 20 23 16 20 23 16 20 23 15 24 25 15 24 25 15 24 25 5 22 31 5 22 31 5 22 31 12 18 19 12 18 19 12 18 19 16 26 27 16 26 27 16 26 27 4 15 21 4 15 21 4 15 21 3 32 33 3 32 33 3 32 33 3 6 3 6 3 6 14 29 30 14 29 30 14 29 30 34 35 36 34 35 36 34 35 36 2 13 28 2 13 28 2 13 28 38 39 40 38 39 40 38 39 40 2 12 28 2 12 28 2 12 28 11 29 30 11 29 30 11 29 30 2 7 2 7 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">86.5081 -34.9207 -163.1738 -84.2605 41.7723 161.9371 161.748 -23.0488 4.4302 -114.1191 122.516 170.2623 -4.4883 -69.2889 171.9419 54.1578 166.9806 35.1256 -76.3849 65.2004 -175.3571 -44.2315 -56.9443 62.4983 -166.3761 -174.4924 -55.0499 76.0758 38.2855 164.5332 -74.8606 154.6408 -79.1115 41.4946 -86.2581 39.9896 160.5958 -60.9678 178.7002 59.3102 -172.5815 67.0865 -52.3035 64.5906 -55.7414 -175.1314 -53.7649 73.8032 -172.735 60.4403 -171.9916 -58.5298 -173.5108 -45.9428 67.5191 64.3632 -156.3791 -60.2431 -54.429 84.8286 -179.0353 -177.318 -38.0603 58.0757 -80.0176 161.4536 40.4525 32.5441 -85.9847 153.0142 158.9215 40.3927 -80.6084 -65.9691 46.4706 173.952 156.0677 -91.4927 35.9887 61.1983 173.638 -58.8806 110.5357 -138.2859 -2.3938 -113.8624 -2.6839 133.2082 -4.0823 107.0962 -117.0117 -111.8723 74.1433 123.3147 -50.6697 4.433 -169.5515 -19.6106 -140.9845 99.8127 -147.6369 90.9892 -28.2137 91.8455 -29.5283 -148.7312 175.3727 -66.0641 56.4164 -63.1275 55.4357 177.9162 56.6948 175.258 -62.2615 -170.4728 66.1449 -59.6192 74.2533 -49.129 -174.8931 -54.6316 -178.0139 56.2221 166.9733 -71.0052 48.126 -73.4883 48.5332 167.6645 54.6268 176.6483 -64.2204 -64.6989 56.4141 -179.8598 57.6504 178.7634 -57.5105 174.4222 -64.4648 59.2613 -8.0187 112.6449 -127.4037 112.1551 -127.1814 -7.2299 -125.9706 -5.3071 114.6444 156.6729 -28.1732 26.7106 -158.1355 -87.8541</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="-0.2237"
                                 y3="1.9422"
                                 z3="-1.1944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.1342"
                                 y3="-2.4734"
                                 z3="-0.5150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.4501"
                                 y3="0.6015"
                                 z3="1.9132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.9430"
                                 y3="0.1030"
                                 z3="-2.0934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.0144"
                                 y3="-0.4758"
                                 z3="1.7979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.0795"
                                 y3="2.0079"
                                 z3="0.1935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.8218"
                                 y3="-2.8781"
                                 z3="1.5901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.3092"
                                 y3="0.1731"
                                 z3="-0.4908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0992"
                                 y3="1.0705"
                                 z3="-0.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1637"
                                 y3="0.2418"
                                 z3="0.2229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3964"
                                 y3="1.2788"
                                 z3="-0.6402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5009"
                                 y3="-0.7025"
                                 z3="-0.9869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9608"
                                 y3="-0.5517"
                                 z3="-1.7921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6639"
                                 y3="2.0027"
                                 z3="0.9843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.2328"
                                 y3="-1.4610"
                                 z3="-1.4765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.1203"
                                 y3="2.2475"
                                 z3="0.5347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.7534"
                                 y3="-0.9489"
                                 z3="0.4899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.3480"
                                 y3="-0.3089"
                                 z3="1.6724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3838"
                                 y3="1.1395"
                                 z3="0.6706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.8519"
                                 y3="0.8334"
                                 z3="-0.6993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.6444"
                                 y3="-1.6824"
                                 z3="-0.6917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.8445"
                                 y3="-2.1592"
                                 z3="0.5942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2102"
                                 y3="1.8274"
                                 z3="-1.5748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.8133"
                                 y3="-1.1604"
                                 z3="-2.1208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7365"
                                 y3="0.1298"
                                 z3="-2.6187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.6564"
                                 y3="1.5798"
                                 z3="1.9907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.1208"
                                 y3="2.9535"
                                 z3="1.0333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.4757"
                                 y3="-2.0008"
                                 z3="-2.4006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.2574"
                                 y3="3.2848"
                                 z3="0.2086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.8029"
                                 y3="2.0819"
                                 z3="1.3757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.6971"
                                 y3="-1.3713"
                                 z3="0.1196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.6736"
                                 y3="-1.3449"
                                 z3="1.7880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.5431"
                                 y3="-0.1354"
                                 z3="2.3893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.5011"
                                 y3="1.6926"
                                 z3="-0.9008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.1887"
                                 y3="0.3895"
                                 z3="0.2423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.0049"
                                 y3="0.1044"
                                 z3="-1.5011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.6879"
                                 y3="1.4443"
                                 z3="-1.8838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.3956"
                                 y3="-2.4108"
                                 z3="0.0840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.5507"
                                 y3="-1.1498"
                                 z3="-0.3832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.9144"
                                 y3="-2.2433"
                                 z3="-1.5944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.1229"
                                 y3="-0.4856"
                                 z3="-2.8462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.4733"
                                 y3="-1.1819"
                                 z3="2.2843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1562999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,14,13,18,11,15,17,22,19,12,8,10,9,5,7,6,4,1,3,2/CRV:10.3,11.3,17.1,18.1/rA:42OOOOOO1O1CCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s9;s8;s4s10;s8;s9;s2s12s13;s11s14;s5s8;s3s10;s3s6s10;s11;s12;s2s7s17;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.481875 0.000000 4.051112 4.693588 0.000000 2.673359 3.666598 4.069213 0.000000 4.450806 3.588184 4.594086 5.580165 0.000000 3.175874 5.559846 2.308998 3.185936 5.889880 0.000000 5.664080 2.251227 4.787206 5.486278 2.690078 6.406530 0.000000 2.444289 2.895716 4.482754 3.626299 2.481235 4.805772 3.725255 0.000000 1.448755 3.570281 3.271774 3.024490 3.097995 3.325570 4.348968 1.560630 0.000000 2.404932 3.098605 2.154373 2.447819 3.618825 2.605813 3.942743 2.574747 1.541219 0.000000 2.759015 4.383176 5.519706 4.724901 3.028015 5.586781 4.973271 1.557850 2.372923 3.807180 0.000000 2.944271 2.456080 3.318430 1.438272 4.490416 3.351356 4.095009 2.984871 2.553531 1.571312 4.385738 0.000000 2.824858 2.450955 5.166561 2.991900 3.742183 5.178628 4.107400 1.529738 2.508830 3.033705 2.595872 2.594428 0.000000 2.353344 4.750153 3.538815 4.458366 2.937475 3.826021 4.920786 2.437164 1.525595 2.649645 2.482859 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4243539 0.3206867 0.2747285</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.07182 -0.04215 -0.00355 0.02075 0.03041 0.04256 0.06210 0.06311 0.07562 0.08460 0.08824 0.09800 0.10048 0.10147 0.10636 0.10837 0.11550 0.12076 0.12556 0.13427 0.13750 0.14160 0.14753 0.15522 0.16015 0.16369 0.16426 0.16916 0.17347 0.18265 0.18871 0.19207 0.19802 0.20032 0.20966 0.21456 0.22032 0.22792 0.23570 0.24011 0.24813 0.25118 0.25858 0.26328 0.27027 0.27513 0.28205 0.29899 0.30658 0.31275 0.31638 0.33058 0.33842 0.34010 0.34897 0.35147 0.35629 0.36145 0.36554 0.37436 0.38555 0.38871 0.39420 0.40341 0.41114 0.41594 0.42941 0.43410 0.43920 0.44413 0.45898 0.46754 0.47854 0.49545 0.49797 0.50250 0.51703 0.51924 0.53461 0.54446 0.54563 0.56093 0.57552 0.58778 0.59908 0.60891 0.62252 0.63423 0.65447 0.67325 0.69515 0.70986 0.71998 0.72233 0.75058 0.77872 0.78780 0.80075 0.81539 0.82134 0.82847 0.85019 0.85899 0.86149 0.87110 0.88704 0.90664 0.91530 0.92638 0.93821 0.95343 0.96612 0.97925 0.98524 0.99701 0.99990 1.00968 1.01613 1.02903 1.03831 1.04757 1.05568 1.07666 1.08480 1.10334 1.11079 1.12317 1.12654 1.13332 1.15575 1.17433 1.18448 1.19698 1.20989 1.22386 1.23080 1.25578 1.27459 1.28435 1.30234 1.31320 1.32233 1.34913 1.38882 1.41305 1.43245 1.51081 1.60513 1.68038 1.72544 1.78180 1.79216 1.81572 1.83554 1.88100 22.37063 22.46057 22.49714 22.53931 22.55712 22.59596 22.62227 22.62817 22.63818 22.66206 22.67297 22.69212 22.72021 22.74327 22.75303 41.50170 41.52367 41.52945 41.53692 41.54624 41.57145 41.61559</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <matrix cols="260"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="260">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9266 -3.6719 -3.9767</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6870</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.8755 -147.7194 -121.2111</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.7403 6.5448 8.6001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7265 -14.1174 12.3909 12.7403 6.5448 8.6001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.2429 26.8467 -31.1617 12.4248 -54.5346 -10.1825 -7.6123 -12.2287 -7.9913 -7.2518</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3072.9975 -2096.1142 -1141.5244 35.7871 80.9162 6.7275 62.7608 96.4858 9.7399 -831.2685 -681.9385 -543.9651 -22.9194 -4.8084 0.9808</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.187909"
                                 y3="1.947567"
                                 z3="-1.2799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.131472"
                                 y3="-2.558056"
                                 z3="-0.505765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.451485"
                                 y3="0.616411"
                                 z3="1.917718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.865929"
                                 y3="0.079969"
                                 z3="-2.183365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.012908"
                                 y3="-0.411187"
                                 z3="1.851015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.243511"
                                 y3="1.722409"
                                 z3="-0.04742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.898845"
                                 y3="-2.893373"
                                 z3="1.620372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.358279"
                                 y3="0.17929"
                                 z3="-0.511241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.111817"
                                 y3="1.075984"
                                 z3="-0.12516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.15517"
                                 y3="0.2097"
                                 z3="0.19474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.459836"
                                 y3="1.286145"
                                 z3="-0.645095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.473291"
                                 y3="-0.766396"
                                 z3="-1.011899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.014586"
                                 y3="-0.603848"
                                 z3="-1.800665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.653122"
                                 y3="2.060014"
                                 z3="0.931496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.200746"
                                 y3="-1.505914"
                                 z3="-1.529287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.140624"
                                 y3="2.296028"
                                 z3="0.509232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.784626"
                                 y3="-0.919968"
                                 z3="0.502261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.269177"
                                 y3="-0.331586"
                                 z3="1.657522">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.418849"
                                 y3="1.030165"
                                 z3="0.557853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.920841"
                                 y3="0.803722"
                                 z3="-0.656611">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.613245"
                                 y3="-1.75798"
                                 z3="-0.724763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.885605"
                                 y3="-2.173337"
                                 z3="0.596638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.244855"
                                 y3="1.795473"
                                 z3="-1.603551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.85727"
                                 y3="-1.236064"
                                 z3="-2.139022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.779087"
                                 y3="0.092208"
                                 z3="-2.622589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.618762"
                                 y3="1.637532"
                                 z3="1.9466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.051748"
                                 y3="2.983313"
                                 z3="0.902347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.485282"
                                 y3="-2.088966"
                                 z3="-2.419078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.301508"
                                 y3="3.332292"
                                 z3="0.16546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.809513"
                                 y3="2.109035"
                                 z3="1.367045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.743245"
                                 y3="-1.327606"
                                 z3="0.100022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.613526"
                                 y3="-1.367427"
                                 z3="1.778318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a33"
                                 x3="-0.433664"
                                 y3="-0.094635"
                                 z3="2.327143">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="4.595633"
                                 y3="1.660306"
                                 z3="-0.838098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.211209"
                                 y3="0.361252"
                                 z3="0.314119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.114335"
                                 y3="0.063171"
                                 z3="-1.45759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.793486"
                                 y3="1.446414"
                                 z3="-1.905165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.298937"
                                 y3="-2.554268"
                                 z3="-0.031817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.496962"
                                 y3="-1.245988"
                                 z3="-0.301673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.914759"
                                 y3="-2.237329"
                                 z3="-1.672443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.751354"
                                 y3="0.493321"
                                 z3="-1.989261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.066353"
                                 y3="-1.203991"
                                 z3="2.453158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1562999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,14,13,18,11,15,17,22,19,12,8,10,9,5,7,6,4,1,3,2/CRV:10.3,11.3,17.1,18.1/rA:42OOOOOO1O1CCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s9;s8;s4s10;s8;s9;s2s12s13;s11s14;s5s8;s3s10;s3s6s10;s11;s12;s2s7s17;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.582786 0.000000 4.137694 4.756277 0.000000 2.668318 3.709869 4.177263 0.000000 4.495547 3.701791 4.581616 5.618081 0.000000 3.302485 5.470189 2.390042 3.026153 5.982159 0.000000 5.746939 2.285117 4.861245 5.563556 2.730491 6.422311 0.000000 2.471505 2.999691 4.539297 3.633371 2.521399 4.875737 3.767773 0.000000 1.477470 3.653969 3.309845 3.023199 3.119470 3.417913 4.407050 1.583283 0.000000 2.475951 3.131554 2.194196 2.485436 3.628425 2.589999 3.985031 2.610892 1.567813 0.000000 2.801965 4.496507 5.580110 4.746934 3.051433 5.751148 5.003739 1.567314 2.414062 3.864236 0.000000 3.014900 2.457944 3.384032 1.497608 4.525046 3.202818 4.132786 3.027007 2.587129 1.584280 4.451624 0.000000 2.868259 2.505112 5.227719 2.985202 3.790585 5.159140 4.118108 1.547270 2.538532 3.057996 2.645026 2.614977 0.000000 2.368596 4.864608 3.563033 4.468619 2.966710 4.031873 5.007093 2.473027 1.542028 2.690054 2.519668 4.035717 3.832952 0.000000 3.462497 1.504982 4.631622 2.390748 4.186303 4.677223 3.613101 2.511352 2.955582 2.612762 3.956777 1.560112 1.537661 4.415924 0.000000 2.957108 5.350612 5.088459 5.311635 3.024187 5.443143 5.450370 2.476693 2.450922 3.913301 1.566598 4.975205 3.874645 1.564184 4.908395 0.000000 3.910211 2.536211 4.723199 4.641014 1.459489 5.706703 2.434975 1.554775 2.678763 3.164351 2.576678 3.595871 2.448747 3.216339 2.900383 3.235648 0.000000 3.871967 3.405701 1.537612 3.908696 3.288748 3.320198 3.356256 3.445004 2.658261 1.563880 4.671685 2.712292 4.153162 3.153110 3.560385 4.455297 3.317609 0.000000 3.032500 4.528880 1.421791 2.953450 4.836346 1.235161 5.246923 4.016671 2.621617 1.549806 5.031320 2.566288 4.474493 3.261473 3.963311 4.732185 4.634146 2.094131 0.000000 4.310301 5.067901 6.875230 6.028392 3.377040 7.248658 5.290144 2.641547 3.855546 5.181076 1.538636 5.629224 3.425848 3.844261 4.804525 2.599104 2.979515 5.794862 6.458938 0.000000 4.463352 2.867326 3.556207 2.462531 5.463496 3.601269 4.373049 4.423982 3.977039 2.615958 5.916857 1.537915 3.956102 5.290504 2.555572 6.368438 4.642103 3.084867 3.075166 7.018636 0.000000 4.653566 1.389970 4.545779 4.514061 2.439149 5.713251 1.251663 2.643042 3.417283 3.163092 3.998515 3.182965 2.868273 4.252933 2.478945 4.643053 1.545341 3.026649 4.602537 4.432400 3.763054 0.000000 2.458907 4.962332 5.987080 4.491958 4.105749 5.705177 5.847281 2.142710 2.693169 4.160372 1.106467 4.553881 2.703546 3.005006 4.109213 2.173769 3.466969 5.244750 5.196874 2.165454 6.082799 4.737071 0.000000 3.880251 2.719112 6.201142 3.949192 4.077381 6.256622 4.218803 2.214021 3.528145 4.075717 2.992731 3.547341 1.106480 4.662851 2.163336 4.423710 2.661122 5.000649 5.540227 3.258312 4.717841 3.050647 3.102768 0.000000 2.486012 3.453150 5.596942 2.681264 4.667853 5.046815 5.189485 2.191081 2.765902 3.419429 2.856726 2.899091 1.102503 4.064437 2.170109 4.064346 3.435156 4.763857 4.606709 3.773849 4.304980 3.937951 2.467393 1.777813 0.000000 3.340231 4.884107 3.235728 5.065205 2.479925 4.347467 4.551260 2.952006 2.205566 2.873074 3.198423 4.348364 4.384342 1.100049 4.757587 2.194472 3.160088 2.743229 3.394790 4.286686 5.395513 4.051706 3.908030 5.146237 4.826098 0.000000 2.427428 5.718034 3.591571 4.650647 4.033454 3.653857 5.980684 3.401147 2.167322 3.106491 3.327738 4.477768 4.593589 1.102262 5.111728 2.233899 4.289352 3.647423 3.168173 4.706469 5.677107 5.232573 3.535563 5.505722 4.616566 1.795299 0.000000 4.204730 2.064268 5.476570 2.581865 5.223944 5.268697 4.345117 3.490494 3.954174 3.544667 4.817895 2.169218 2.199458 5.453105 1.101199 5.890548 3.879853 4.507942 4.725440 5.557684 2.740161 3.313759 4.817427 2.508669 2.529341 5.845070 6.086730 0.000000 3.194327 6.313145 5.747814 5.784645 4.115583 5.777913 6.545467 3.359915 3.157552 4.658332 2.206532 5.695132 4.584214 2.218711 5.704531 1.103588 4.296780 5.329170 5.266454 3.113150 7.131492 5.701109 2.344018 5.135938 4.537524 2.979313 2.392950 6.620882 0.000000 4.002115 5.697461 5.496296 6.211464 2.687066 6.228105 5.360869 3.059077 3.251374 4.549778 2.201846 5.680659 4.540472 2.200484 5.524333 1.103731 3.312568 4.762009 5.399493 2.652183 6.981102 4.757484 3.040000 4.938518 4.909928 2.314647 2.930115 6.543211 1.788360 0.000000 4.606800 2.949973 5.836818 5.332880 2.106939 6.720534 2.857429 2.136003 3.571046 4.191650 2.732621 4.396647 2.669213 4.066441 3.369499 3.696124 1.116655 4.417850 5.693498 2.549860 5.436680 2.100647 3.592239 2.409699 3.645051 4.088438 5.145086 4.165204 4.681246 3.663365 0.000000 4.730144 3.111214 2.158059 4.225351 3.751094 3.941732 2.943716 4.057837 3.545461 2.281478 5.432003 2.857659 4.505457 4.195492 3.599357 5.396770 3.657318 1.098241 2.808296 6.424328 2.723488 2.879499 6.027278 5.235382 5.217577 3.747160 4.740191 4.405870 6.325833 5.640763 4.669017 0.000000 4.152318 3.796471 2.178259 4.735668 2.512493 4.103101 3.179315 3.367866 2.771586 2.271637 4.371853 3.561080 4.404036 2.787732 4.113151 3.955633 2.988675 1.096641 2.887304 5.354583 4.102612 3.009339 5.118333 5.147608 5.099561 2.062236 3.426286 5.148460 4.888545 4.036849 4.071000 1.820243 0.000000 4.812482 6.150915 7.638463 6.786678 4.265311 7.879163 6.359741 3.575012 4.577589 6.020195 2.176896 6.538420 4.344748 4.339888 5.788605 2.871674 4.044273 6.677706 7.179744 1.105449 7.979064 5.524454 2.475954 4.192851 4.495483 4.854953 5.042459 6.509396 3.010926 2.873019 3.638548 7.386911 6.196161 0.000000 4.940600 5.083190 6.857705 6.576332 2.791279 7.586587 4.823965 2.975489 4.184354 5.369845 2.200642 5.945036 3.952483 3.990856 5.133205 2.840554 2.750496 5.685014 6.668172 1.105626 7.221052 4.190895 3.098547 3.756374 4.525052 4.147235 4.952002 5.960785 3.534987 2.475510 2.247887 6.249780 5.082809 1.778462 0.000000 4.700194 4.862098 7.403294 6.024167 3.948148 7.673301 5.343629 2.916317 4.338353 5.524432 2.212053 5.666426 3.189210 4.655654 4.592068 3.570655 3.199238 6.232331 6.905041 1.107891 7.008136 4.432439 2.552867 2.691970 3.532979 5.127002 5.531830 5.168426 4.075265 3.723799 2.498060 6.732466 5.918902 1.779399 1.799219 0.000000 1.004408 4.341619 4.248800 1.759177 5.043354 3.087072 5.841845 2.859847 2.031062 2.463712 3.492502 2.481247 2.735621 3.242812 3.034612 3.893605 4.247603 4.010026 2.980189 4.919026 3.869498 4.709667 3.073163 3.778476 2.195805 4.106954 3.310378 3.585806 4.174088 4.912029 4.921832 4.707251 4.518489 5.497908 5.581197 5.118632 0.000000 5.126467 2.476192 3.725205 3.428681 5.170092 4.379774 3.615319 4.591014 4.358804 2.999842 6.145795 2.199713 4.232303 5.561854 2.782780 6.597560 4.430762 2.975665 3.634590 7.095921 1.101380 3.268236 6.483566 4.842729 4.815616 5.477069 6.087954 3.033952 7.473593 7.056874 5.190923 2.270455 3.885065 8.120826 7.141563 7.072048 4.667041 0.000000 4.701654 3.863769 3.080138 2.821204 5.974080 2.990027 5.072599 5.064455 4.294880 2.801686 6.481750 2.197652 4.797227 5.447344 3.526987 6.707147 5.352361 3.104448 2.661200 7.703966 1.105485 4.568789 6.626751 5.660719 5.045990 5.505325 5.650664 3.776802 7.402778 7.335696 6.253656 2.808637 4.197628 8.615358 7.897994 7.809090 4.138720 1.794347 0.000000 5.010305 3.277732 4.609523 2.594408 6.327041 4.292820 5.081004 5.044531 4.746818 3.545487 6.508193 2.162820 4.257282 6.162583 2.814485 7.132176 5.343126 4.174741 3.987062 7.550187 1.103985 4.426690 6.549034 4.898212 4.469230 6.371639 6.533362 2.545945 7.849077 7.803631 5.998520 3.789154 5.171427 8.502569 7.840820 7.399096 4.257220 1.780826 1.789057 0.000000 3.031381 4.452230 3.920402 0.996250 6.185793 2.350239 6.150049 4.378612 3.465849 2.719945 5.439839 2.043420 3.927041 4.751400 3.273243 5.781320 5.364716 4.021982 2.624223 6.811056 2.585804 5.198596 5.177497 4.924694 3.609156 5.306401 4.734853 3.462373 6.183364 6.693172 6.153982 4.353353 4.934442 7.527632 7.334867 6.899665 2.179152 3.650214 2.535563 2.753820 0.000000 5.380496 3.785826 4.900145 6.213593 0.996981 6.558305 2.215991 3.347013 3.958058 4.180573 3.994343 4.972644 4.422826 3.868645 4.592467 4.004310 1.991491 3.538346 5.357301 4.140133 5.683725 2.404259 5.048320 4.597049 5.394477 3.228990 4.898691 5.570701 5.085934 3.564838 2.451675 3.744814 2.737999 5.043195 3.409674 4.592807 5.847932 5.201356 6.208167 6.549797 6.769509 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4211084 0.3133809 0.2697933</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= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13869 LenP2D= 45680.</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= 260 RedAO= T EigKep= 7.62D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.22971103951</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.38015458903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150443549526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.49792900183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117774412797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.57789499577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.920034006060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.67190425726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.094009261496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.72469262060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052788363340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74416538385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019472763250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74512363072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000958246862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74515575153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032120810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74518025488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024503357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74518246772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002212835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481612455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000366343166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481832802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002203464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481814477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000183247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481841988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481844144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481844537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481844565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481844560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.74481844557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1108.74481845</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.105132806414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.998493748667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.582659618217e+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=584753629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   939524096 MDV=   363660128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660128 LenY=   363592087</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=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.54483781e+00 -1.44464901e+00 -1.56457196e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015942315 0.023577006 0.006562104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018133092 -0.030431485 -0.008872285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028516159 0.003387348 0.048579645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004840256 0.031044649 -0.007805997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079763 0.026836104 0.017927753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017357328 0.020973800 -0.011238758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018609 -0.019425340 0.022054111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013981292 0.005518050 -0.008216435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006964339 -0.005439681 0.010885687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010581319 0.003192112 0.000580592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010257583 0.002274642 0.006097755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002138562 -0.021006127 0.019858436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522587 -0.003738070 0.006803629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129013 0.009768647 0.005628584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004987885 0.011437118 -0.019124294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001924538 0.006820015 0.001111041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095178 0.006426336 -0.008496658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026815604 -0.029268670 0.000633186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014691186 0.002573668 -0.036316337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045434 -0.004455608 -0.000019673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000358773 -0.002845768 0.006784170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005899800 0.016092295 -0.006318968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007318064 -0.000463759 -0.003384209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002218733 -0.005775559 -0.003259828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001828052 0.004727032 -0.001580201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000794287 -0.006588035 0.003327616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007441396 0.001175196 -0.003462999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006383702 -0.007748722 -0.001287781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000914378 0.005088269 -0.002142334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004615655 -0.003625953 0.002238650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007523241 -0.002634424 -0.014424932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002666807 -0.005083701 -0.002473131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006706802 0.003259156 -0.000523906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003499056 0.004480081 -0.001429687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001993797 -0.003153717 0.006736263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004186318 -0.005555282 -0.006848307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019267620 -0.009616853 -0.016461443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093741 -0.004900469 0.002559894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002821842 0.005631974 0.002198817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988119 -0.004287113 -0.006149567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006843847 -0.007397975 -0.013969705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003983554 -0.010841184 0.013239498</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048579645</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011842479</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">-1108.78154810849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78159091429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042805798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78158809244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002821849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78159167104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003578599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78159179472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78159183312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78159183614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78159183626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78159183632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78159183626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000060</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">-1108.78159184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103729857285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.954906448604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.561591454155e+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=584753629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   939524096 MDV=   363660128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660128 LenY=   363592087</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=  33930 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="260">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.114851 29.115625 29.117453 29.116566 29.116669 29.117484 29.116512 15.954719 15.954213 15.960069 15.957807 15.957277 15.959128 15.956091 15.954184 15.957039 15.954977 15.954363 15.957814 15.956249 15.955428 15.957634 2.462791 2.419666 2.460998 2.618476 2.685401 2.678970 2.465470 1.662976 1.619554 1.619557 1.538723 1.571596 1.516366 1.637195 1.604313 1.578089 1.557062 1.721898 1.576567 1.445620 1.404279 1.704326 1.549696 1.579367 1.798572 1.467587 1.419885 1.468429 1.390195 1.968276 1.438229 1.244249 1.994300 1.318737 1.585350 1.545233 1.316304 1.542900 1.631234 1.271844 1.491740 1.479231 1.568414 1.882180 1.982999 1.892914 1.583288 1.704058 1.586089 1.736917 2.058873 1.838164 1.790368 1.876199 1.592184 2.236232 2.255767 2.223006 2.318702 2.268949 2.256223 2.277031 2.359150 2.304367 2.106804 1.843991 1.584216 2.443726 1.492589 1.689012 1.458910 1.603154 1.778520 1.353929 1.402462 1.489142 1.399250 1.683924 1.354341 1.620790 1.757564 1.634785 1.638003 1.550584 1.732389 1.553373 1.678109 1.414221 1.612952 1.708291 1.590933 1.461622 1.364471 1.426058 1.422318 1.668308 1.802546 1.724984 1.678556 2.023081 2.189116 1.777958 1.443748 1.481305 1.611498 1.529475 1.578334 1.635663 1.924793 2.209347 1.914443 1.895525 2.121583 2.021003 2.000000 2.074815 2.019488 1.851432 1.992242 1.752913 1.947453 2.067745 2.009118 2.409459 2.117874 2.073149 1.886610 2.404229 2.091014 1.840959 2.322254 2.190815 2.499743 2.332919 2.235959 2.528150 2.058065 2.437918 2.245338 2.210760 2.495623 2.214897 2.197017 2.082583 2.180932 2.278875 2.168563 2.188648 2.149460 2.285618 2.324474 2.346624 2.291129 2.526711 2.480013 2.681578 2.607038 2.597265 2.733245 2.600290 2.800058 2.562102 2.786514 2.714064 2.705872 2.918588 2.816909 2.830378 2.877455 2.865377 2.769802 2.821473 2.820691 2.898770 2.921142 3.027556 2.922433 3.019904 2.882479 2.817711 3.037143 2.795931 2.969153 3.058400 2.776733 2.806805 2.828156 2.884114 2.755220 2.842168 2.798678 2.923202 2.847306 3.031142 2.768798 3.122584 2.826947 2.941551 3.036099 2.877496 2.988331 3.097673 3.048609 2.938814 3.356840 3.342165 3.413224 3.396109 3.249540 5.093146 5.178865 5.117586 5.081357 5.138884 5.251952 5.355917 57.416769 57.406279 57.404021 57.404601 57.408532 57.395116 57.395487 57.407683 57.398669 57.390618 57.399492 57.392669 57.402959 57.401683 57.391412 105.848280 105.845604 105.844704 105.842928 105.842502 105.837166 105.842670</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.103729857285D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10515.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 19:37:10 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.418214 -0.177684 -0.154827 -0.442215 -0.426701 -0.136708 -0.214049 0.336887 0.154407 0.022840 -0.062673 0.163001 -0.666670 -0.547260 -0.178154 -0.468990 -0.357976 -0.412556 0.099978 -0.821345 -0.746471 0.147860 0.260670 0.259841 0.270804 0.257031 0.245321 0.259141 0.226521 0.232138 0.268627 0.247045 0.276593 0.233120 0.236895 0.206417 0.368518 0.252874 0.265596 0.208016 0.358055 0.374297</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13233 0.85940 0.93994 0.93565 1.24425 1.14965 1.05064 0.42252 0.41219 0.29275 1.13241 0.85924 0.95222 0.89739 1.20567 1.15810 1.05142 0.37877 0.36115 0.20192 1.13260 0.85901 0.97136 0.91364 1.13401 1.10708 1.11114 0.34749 0.33305 0.28461 1.13233 0.85947 0.93744 0.94220 1.11229 1.20054 1.12916 0.33309 0.42021 0.40878 1.13233 0.85943 0.94212 0.92961 1.34375 1.13650 0.96201 0.52208 0.38528 0.23766 1.13255 0.85911 0.98049 0.84955 1.12242 1.04544 1.20553 0.30374 0.30584 0.38205 1.13254 0.85911 0.97547 0.87260 1.13829 1.14931 1.08370 0.40459 0.34555 0.28036 1.17439 0.81378 0.71880 0.54190 0.87142 0.85666 0.84179 -0.01433 -0.08009 -0.05548 1.17453 0.81363 0.72993 0.61853 0.85263 0.83398 0.79645 -0.01062 0.02142 0.01482 1.17434 0.81366 0.71873 0.66723 0.87582 0.85436 0.86629 -0.00135 0.05031 -0.03568 1.17433 0.81400 0.72075 0.59074 0.85127 0.84856 0.91206 -0.02616 0.04501 0.11809 1.17455 0.81374 0.73863 0.54034 0.89118 0.82527 0.76040 0.05293 0.00420 0.02056 1.17422 0.81409 0.71619 0.69696 0.87676 0.90718 0.90384 0.17225 0.24261 0.13667 1.17426 0.81408 0.72205 0.66266 0.87250 0.89842 0.90487 0.09303 0.17042 0.20792 1.17450 0.81381 0.74425 0.61211 0.89264 0.81105 0.82300 0.01988 0.11352 0.12643 1.17431 0.81417 0.72346 0.63723 0.86089 0.90424 0.88566 0.12693 0.19582 0.12060 1.17439 0.81390 0.73096 0.65756 0.92556 0.86950 0.77123 0.19088 0.13678 0.03672 1.17442 0.81397 0.74678 0.69892 0.80947 0.88175 0.88449 0.12914 0.14069 0.12094 1.17465 0.81370 0.79962 0.30039 0.85346 0.77918 0.79411 0.12881 0.13885 0.11191 1.17422 0.81428 0.72160 0.73687 0.87952 0.91383 0.92247 0.17407 0.24199 0.24581 1.17418 0.81422 0.72019 0.73633 0.88461 0.90732 0.94391 0.16978 0.17909 0.23645 1.17461 0.81375 0.80238 0.26970 0.76941 0.87036 0.80082 0.14153 0.14860 0.05788 0.51407 0.23103 0.51095 0.23438 0.50652 0.21364 0.51562 0.23823 0.51167 0.25067 0.51432 0.21203 0.51581 0.26556 0.51363 0.25771 0.50895 0.22433 0.51364 0.23054 0.51049 0.21733 0.50997 0.25999 0.51149 0.24343 0.51156 0.28161 0.46584 0.18255 0.50645 0.23104 0.50889 0.24895 0.50645 0.24681 0.46942 0.14351 0.47273 0.15583</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.439339 -0.198273 -0.193988 -0.475512 -0.450799 -0.186713 -0.241532 0.331165 0.154710 0.016293 -0.048636 0.178193 -0.640766 -0.520208 -0.131190 -0.443304 -0.307465 -0.400561 0.105313 -0.824659 -0.766072 0.150956 0.254904 0.254670 0.279835 0.246146 0.237655 0.273653 0.218631 0.228661 0.266727 0.255821 0.272180 0.230044 0.245081 0.206832 0.351607 0.262516 0.242168 0.246735 0.387075 0.371446</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">8.98418865e-01 -8.90325364e-01 -9.34014094e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2836 -2.2630 -2.3740</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9965</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.8092 -145.7286 -130.0287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0462 3.2783 5.4044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7130 -10.2065 5.4935 9.0462 3.2783 5.4044</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.5777 38.4243 14.0541 0.2198 -34.6269 -20.3184 0.8551 -3.6843 -6.5106 4.6175</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3147.2321 -2100.1496 -1262.8132 15.2719 48.4638 -11.5656 82.5205 10.9172 -8.2644 -835.4452 -726.7811 -548.6021 -29.0245 -15.1527 -29.2345</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">-1108.7815918</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.282E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.624E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5040015,-7.5882562,4.0842547,6.7256306,2.4373585,4.0180614</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8984189 -0.8903254 -0.9340141</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="-0.18790909"
                        y3="1.94756682"
                        z3="-1.2798999">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000075756 0.000010979 0.000099676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035654 0.000108551 0.000177766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000147704 -0.000062867 -0.000197567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000047301 -0.000139454 -0.000051164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000064423 0.000026451 0.000075233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000110394 -0.000175786 -0.000016731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000069124 -0.000091540 0.000028922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000031227 -0.000084891 -0.000078461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000046108 0.000109938 0.000016665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000222702 -0.000386306 -0.000042825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000043005 0.000005874 0.000020985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000045664 0.000161107 -0.000055188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016118 -0.000022616 0.000010768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000026721 0.000045152 0.000075657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000076838 -0.000045828 -0.000033884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005125 -0.000008301 -0.000006579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000058228 -0.000073841 -0.000100825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000192304 0.000046462 -0.000007855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000298013 0.000436620 0.000296687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000022423 -0.000005935 0.000012337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000026126 -0.000084480 -0.000073505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000310964 0.000090660 -0.000230057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006929 0.000000204 0.000007013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000034249 0.000026290 0.000003337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010974 0.000000756 -0.000018247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001014 0.000021867 -0.000036154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010331 -0.000003422 0.000000691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006876 0.000012524 -0.000026090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000678 -0.000039394 0.000021632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000017982 -0.000013870 0.000006890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000019978 0.000068973 0.000061743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005683 -0.000007045 -0.000050393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000019542 0.000003346 -0.000012765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000014149 -0.000022954 0.000019609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004705 -0.000003607 -0.000002720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000014755 0.000024112 0.000031201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000133894 -0.000046680 0.000017724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003687 0.000005548 0.000029804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000030486 -0.000008242 -0.000009848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002562 0.000041633 0.000034814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000101062 0.000104314 -0.000012721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000019495 -0.000024303 0.000014422</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.13147248"
                        y3="-2.55805637"
                        z3="-0.50576477"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.45148461"
                        y3="0.61641053"
                        z3="1.91771762"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.86592905"
                        y3="0.07996864"
                        z3="-2.18336509"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.01290827"
                        y3="-0.41118689"
                        z3="1.85101489"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.24351073"
                        y3="1.72240869"
                        z3="-0.04741963"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.89884542"
                        y3="-2.89337289"
                        z3="1.62037249"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.35827916"
                        y3="0.17928987"
                        z3="-0.51124069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11181691"
                        y3="1.07598362"
                        z3="-0.12515995"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15516996"
                        y3="0.20970049"
                        z3="0.19473965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45983594"
                        y3="1.28614515"
                        z3="-0.64509496"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4732913"
                        y3="-0.76639577"
                        z3="-1.01189917"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.01458602"
                        y3="-0.60384833"
                        z3="-1.80066496"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.65312176"
                        y3="2.06001443"
                        z3="0.93149601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.20074571"
                        y3="-1.50591409"
                        z3="-1.52928665"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.14062415"
                        y3="2.29602833"
                        z3="0.50923194"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.78462567"
                        y3="-0.91996813"
                        z3="0.50226144"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.26917714"
                        y3="-0.3315864"
                        z3="1.65752174"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.41884948"
                        y3="1.03016488"
                        z3="0.55785277"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.92084105"
                        y3="0.8037223"
                        z3="-0.65661137"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.61324538"
                        y3="-1.75798039"
                        z3="-0.72476348"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.88560497"
                        y3="-2.17333683"
                        z3="0.59663815"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.24485515"
                        y3="1.79547294"
                        z3="-1.60355094"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.85726959"
                        y3="-1.23606374"
                        z3="-2.13902185"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.77908717"
                        y3="0.09220754"
                        z3="-2.62258876"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.61876196"
                        y3="1.63753181"
                        z3="1.9466001"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.05174823"
                        y3="2.98331349"
                        z3="0.90234679"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.48528194"
                        y3="-2.08896598"
                        z3="-2.41907841"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.30150837"
                        y3="3.33229197"
                        z3="0.16545963"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.80951327"
                        y3="2.109035"
                        z3="1.36704457"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.74324545"
                        y3="-1.32760633"
                        z3="0.10002191"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.61352593"
                        y3="-1.36742724"
                        z3="1.77831777"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.43366429"
                        y3="-0.09463505"
                        z3="2.32714344"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5956335"
                        y3="1.66030611"
                        z3="-0.83809789"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.21120859"
                        y3="0.36125227"
                        z3="0.31411852"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.11433493"
                        y3="0.06317098"
                        z3="-1.45758977"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.79348603"
                        y3="1.44641401"
                        z3="-1.90516534"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.29893657"
                        y3="-2.55426764"
                        z3="-0.03181684"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.49696184"
                        y3="-1.24598837"
                        z3="-0.30167308"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.91475873"
                        y3="-2.23732892"
                        z3="-1.672443"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.75135355"
                        y3="0.49332082"
                        z3="-1.98926056"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.06635333"
                        y3="-1.20399135"
                        z3="2.45315761"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1562999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,14,13,18,11,15,17,22,19,12,8,10,9,5,7,6,4,1,3,2/CRV:10.3,11.3,17.1,18.1/rA:42OOOOOO1O1CCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s9;s8;s4s10;s8;s9;s2s12s13;s11s14;s5s8;s3s10;s3s6s10;s11;s12;s2s7s17;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000167309</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Sep-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20O7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.18791"
                        y3="1.94757"
                        z3="-1.2799"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.13147"
                        y3="-2.55806"
                        z3="-0.50577"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.45149"
                        y3="0.61641"
                        z3="1.91772"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.86593"
                        y3="0.07997"
                        z3="-2.18337"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.01291"
                        y3="-0.41119"
                        z3="1.85102"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.24351"
                        y3="1.72241"
                        z3="-0.04742"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.89885"
                        y3="-2.89337"
                        z3="1.62037"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.35828"
                        y3="0.17929"
                        z3="-0.51124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11182"
                        y3="1.07598"
                        z3="-0.12516"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15517"
                        y3="0.2097"
                        z3="0.19474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45984"
                        y3="1.28615"
                        z3="-0.6451"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.47329"
                        y3="-0.7664"
                        z3="-1.0119"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.01459"
                        y3="-0.60385"
                        z3="-1.80067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.65312"
                        y3="2.06001"
                        z3="0.9315"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.20075"
                        y3="-1.50591"
                        z3="-1.52929"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.14062"
                        y3="2.29603"
                        z3="0.50923"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.78463"
                        y3="-0.91997"
                        z3="0.50226"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.26918"
                        y3="-0.33159"
                        z3="1.65752"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.41885"
                        y3="1.03016"
                        z3="0.55785"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.92084"
                        y3="0.80372"
                        z3="-0.65661"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.61325"
                        y3="-1.75798"
                        z3="-0.72476"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.88561"
                        y3="-2.17334"
                        z3="0.59664"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.24486"
                        y3="1.79547"
                        z3="-1.60355"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.85727"
                        y3="-1.23606"
                        z3="-2.13902"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.77909"
                        y3="0.09221"
                        z3="-2.62259"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.61876"
                        y3="1.63753"
                        z3="1.9466"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.05175"
                        y3="2.98331"
                        z3="0.90235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.48528"
                        y3="-2.08897"
                        z3="-2.41908"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.30151"
                        y3="3.33229"
                        z3="0.16546"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.80951"
                        y3="2.10903"
                        z3="1.36705"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.74325"
                        y3="-1.32761"
                        z3="0.10002"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.61353"
                        y3="-1.36743"
                        z3="1.77832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.43366"
                        y3="-0.09464"
                        z3="2.32714"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.59563"
                        y3="1.66031"
                        z3="-0.8381"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.21121"
                        y3="0.36125"
                        z3="0.31412"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.11433"
                        y3="0.06317"
                        z3="-1.45759"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.79349"
                        y3="1.44641"
                        z3="-1.90517"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.29894"
                        y3="-2.55427"
                        z3="-0.03182"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.49696"
                        y3="-1.24599"
                        z3="-0.30167"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.91476"
                        y3="-2.23733"
                        z3="-1.67244"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.75135"
                        y3="0.49332"
                        z3="-1.98926"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.06635"
                        y3="-1.20399"
                        z3="2.45316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1562999999998</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/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,14,13,18,11,15,17,22,19,12,8,10,9,5,7,6,4,1,3,2/CRV:10.3,11.3,17.1,18.1/rA:42OOOOOO1O1CCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s9;s8;s4s10;s8;s9;s2s12s13;s11s14;s5s8;s3s10;s3s6s10;s11;s12;s2s7s17;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;s21;s21;s21;s4;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-16809.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=000167309-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">000167309</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000697 0.000189 0.029994 0.007526</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.946485e-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">2180.8035420085</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.187909"
                                 y3="1.947567"
                                 z3="-1.2799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.131472"
                                 y3="-2.558056"
                                 z3="-0.505765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.451485"
                                 y3="0.616411"
                                 z3="1.917718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.865929"
                                 y3="0.079969"
                                 z3="-2.183365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.012908"
                                 y3="-0.411187"
                                 z3="1.851015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.243511"
                                 y3="1.722409"
                                 z3="-0.04742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.898845"
                                 y3="-2.893373"
                                 z3="1.620372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.358279"
                                 y3="0.17929"
                                 z3="-0.511241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.111817"
                                 y3="1.075984"
                                 z3="-0.12516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.15517"
                                 y3="0.2097"
                                 z3="0.19474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.459836"
                                 y3="1.286145"
                                 z3="-0.645095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.473291"
                                 y3="-0.766396"
                                 z3="-1.011899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.014586"
                                 y3="-0.603848"
                                 z3="-1.800665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.653122"
                                 y3="2.060014"
                                 z3="0.931496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.200746"
                                 y3="-1.505914"
                                 z3="-1.529287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.140624"
                                 y3="2.296028"
                                 z3="0.509232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.784626"
                                 y3="-0.919968"
                                 z3="0.502261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.269177"
                                 y3="-0.331586"
                                 z3="1.657522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.418849"
                                 y3="1.030165"
                                 z3="0.557853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.920841"
                                 y3="0.803722"
                                 z3="-0.656611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.613245"
                                 y3="-1.75798"
                                 z3="-0.724763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.885605"
                                 y3="-2.173337"
                                 z3="0.596638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.244855"
                                 y3="1.795473"
                                 z3="-1.603551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.85727"
                                 y3="-1.236064"
                                 z3="-2.139022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.779087"
                                 y3="0.092208"
                                 z3="-2.622589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.618762"
                                 y3="1.637532"
                                 z3="1.9466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.051748"
                                 y3="2.983313"
                                 z3="0.902347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.485282"
                                 y3="-2.088966"
                                 z3="-2.419078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.301508"
                                 y3="3.332292"
                                 z3="0.16546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.809513"
                                 y3="2.109035"
                                 z3="1.367045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.743245"
                                 y3="-1.327606"
                                 z3="0.100022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.613526"
                                 y3="-1.367427"
                                 z3="1.778318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.433664"
                                 y3="-0.094635"
                                 z3="2.327143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.595633"
                                 y3="1.660306"
                                 z3="-0.838098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.211209"
                                 y3="0.361252"
                                 z3="0.314119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.114335"
                                 y3="0.063171"
                                 z3="-1.45759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.793486"
                                 y3="1.446414"
                                 z3="-1.905165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.298937"
                                 y3="-2.554268"
                                 z3="-0.031817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.496962"
                                 y3="-1.245988"
                                 z3="-0.301673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.914759"
                                 y3="-2.237329"
                                 z3="-1.672443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.751354"
                                 y3="0.493321"
                                 z3="-1.989261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.066353"
                                 y3="-1.203991"
                                 z3="2.453158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1562999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,14,13,18,11,15,17,22,19,12,8,10,9,5,7,6,4,1,3,2/CRV:10.3,11.3,17.1,18.1/rA:42OOOOOO1O1CCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s9;s8;s4s10;s8;s9;s2s12s13;s11s14;s5s8;s3s10;s3s6s10;s11;s12;s2s7s17;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.582786 0.000000 4.137694 4.756278 0.000000 2.668318 3.709869 4.177263 0.000000 4.495547 3.701791 4.581617 5.618081 0.000000 3.302485 5.470189 2.390043 3.026153 5.982159 0.000000 5.746939 2.285116 4.861246 5.563556 2.730491 6.422312 0.000000 2.471505 2.999691 4.539297 3.633370 2.521400 4.875738 3.767773 0.000000 1.477470 3.653970 3.309845 3.023199 3.119470 3.417914 4.407050 1.583283 0.000000 2.475952 3.131554 2.194197 2.485436 3.628425 2.590000 3.985030 2.610893 1.567814 0.000000 2.801965 4.496507 5.580110 4.746934 3.051433 5.751148 5.003739 1.567314 2.414062 3.864237 0.000000 3.014901 2.457943 3.384032 1.497608 4.525045 3.202819 4.132785 3.027007 2.587129 1.584280 4.451624 0.000000 2.868259 2.505112 5.227720 2.985202 3.790585 5.159140 4.118108 1.547270 2.538532 3.057996 2.645026 2.614977 0.000000 2.368597 4.864608 3.563034 4.468619 2.966710 4.031873 5.007092 2.473026 1.542027 2.690054 2.519668 4.035717 3.832952 0.000000 3.462498 1.504981 4.631623 2.390748 4.186303 4.677223 3.613100 2.511352 2.955582 2.612762 3.956777 1.560112 1.537661 4.415924 0.000000 2.957107 5.350611 5.088459 5.311635 3.024187 5.443143 5.450370 2.476693 2.450922 3.913301 1.566598 4.975205 3.874644 1.564184 4.908394 0.000000 3.910211 2.536211 4.723200 4.641014 1.459489 5.706704 2.434976 1.554775 2.678763 3.164351 2.576678 3.595871 2.448747 3.216339 2.900383 3.235647 0.000000 3.871967 3.405701 1.537613 3.908696 3.288747 3.320198 3.356256 3.445004 2.658261 1.563880 4.671685 2.712293 4.153162 3.153109 3.560385 4.455297 3.317610 0.000000 3.032500 4.528880 1.421791 2.953450 4.836345 1.235162 5.246922 4.016671 2.621617 1.549806 5.031320 2.566288 4.474492 3.261473 3.963311 4.732184 4.634146 2.094131 0.000000 4.310301 5.067901 6.875230 6.028391 3.377040 7.248658 5.290144 2.641547 3.855545 5.181076 1.538636 5.629224 3.425847 3.844261 4.804525 2.599104 2.979514 5.794862 6.458937 0.000000 4.463352 2.867325 3.556207 2.462531 5.463495 3.601269 4.373048 4.423981 3.977039 2.615957 5.916857 1.537915 3.956102 5.290503 2.555572 6.368437 4.642103 3.084866 3.075166 7.018635 0.000000 4.653566 1.389970 4.545780 4.514061 2.439149 5.713252 1.251662 2.643042 3.417284 3.163092 3.998515 3.182965 2.868274 4.252933 2.478945 4.643052 1.545341 3.026649 4.602537 4.432400 3.763054 0.000000 2.458907 4.962332 5.987080 4.491958 4.105749 5.705177 5.847281 2.142710 2.693168 4.160372 1.106467 4.553881 2.703545 3.005006 4.109213 2.173769 3.466969 5.244750 5.196874 2.165455 6.082798 4.737071 0.000000 3.880252 2.719112 6.201143 3.949192 4.077382 6.256623 4.218803 2.214021 3.528146 4.075718 2.992732 3.547341 1.106480 4.662851 2.163337 4.423710 2.661122 5.000650 5.540228 3.258312 4.717842 3.050647 3.102768 0.000000 2.486011 3.453150 5.596943 2.681264 4.667853 5.046815 5.189485 2.191081 2.765902 3.419429 2.856726 2.899091 1.102503 4.064437 2.170110 4.064346 3.435156 4.763857 4.606709 3.773849 4.304980 3.937952 2.467393 1.777814 0.000000 3.340231 4.884107 3.235728 5.065205 2.479925 4.347467 4.551260 2.952006 2.205565 2.873074 3.198423 4.348364 4.384342 1.100049 4.757587 2.194472 3.160089 2.743229 3.394789 4.286685 5.395512 4.051706 3.908030 5.146238 4.826098 0.000000 2.427428 5.718033 3.591571 4.650646 4.033454 3.653857 5.980683 3.401147 2.167322 3.106491 3.327739 4.477767 4.593588 1.102262 5.111727 2.233899 4.289352 3.647422 3.168172 4.706469 5.677106 5.232572 3.535563 5.505722 4.616566 1.795298 0.000000 4.204730 2.064267 5.476570 2.581865 5.223944 5.268697 4.345116 3.490493 3.954174 3.544666 4.817895 2.169218 2.199458 5.453104 1.101199 5.890548 3.879853 4.507942 4.725439 5.557684 2.740161 3.313758 4.817427 2.508670 2.529341 5.845070 6.086730 0.000000 3.194327 6.313145 5.747814 5.784645 4.115583 5.777913 6.545467 3.359915 3.157552 4.658332 2.206532 5.695132 4.584214 2.218711 5.704532 1.103588 4.296780 5.329169 5.266453 3.113151 7.131491 5.701109 2.344018 5.135938 4.537524 2.979313 2.392950 6.620882 0.000000 4.002115 5.697461 5.496296 6.211463 2.687066 6.228105 5.360869 3.059077 3.251374 4.549778 2.201847 5.680659 4.540472 2.200484 5.524333 1.103731 3.312568 4.762008 5.399493 2.652183 6.981101 4.757485 3.040000 4.938518 4.909929 2.314647 2.930115 6.543211 1.788361 0.000000 4.606800 2.949973 5.836818 5.332880 2.106939 6.720534 2.857429 2.136003 3.571045 4.191649 2.732620 4.396647 2.669213 4.066440 3.369499 3.696123 1.116654 4.417849 5.693497 2.549860 5.436679 2.100646 3.592238 2.409699 3.645051 4.088438 5.145085 4.165204 4.681246 3.663365 0.000000 4.730144 3.111214 2.158060 4.225351 3.751094 3.941733 2.943716 4.057837 3.545461 2.281477 5.432003 2.857659 4.505457 4.195492 3.599358 5.396770 3.657318 1.098242 2.808296 6.424328 2.723488 2.879499 6.027278 5.235383 5.217577 3.747160 4.740190 4.405870 6.325833 5.640763 4.669017 0.000000 4.152318 3.796471 2.178260 4.735668 2.512492 4.103101 3.179314 3.367866 2.771586 2.271637 4.371853 3.561080 4.404035 2.787731 4.113151 3.955633 2.988675 1.096640 2.887304 5.354582 4.102611 3.009339 5.118333 5.147608 5.099561 2.062236 3.426286 5.148459 4.888545 4.036849 4.070999 1.820242 0.000000 4.812482 6.150915 7.638463 6.786678 4.265311 7.879163 6.359741 3.575011 4.577589 6.020195 2.176896 6.538419 4.344747 4.339887 5.788605 2.871674 4.044272 6.677705 7.179743 1.105449 7.979063 5.524454 2.475953 4.192850 4.495482 4.854953 5.042458 6.509396 3.010926 2.873019 3.638548 7.386911 6.196160 0.000000 4.940600 5.083190 6.857706 6.576333 2.791279 7.586587 4.823965 2.975490 4.184355 5.369846 2.200642 5.945036 3.952484 3.990856 5.133206 2.840554 2.750496 5.685014 6.668172 1.105627 7.221052 4.190895 3.098547 3.756374 4.525052 4.147235 4.952003 5.960785 3.534987 2.475510 2.247887 6.249780 5.082809 1.778462 0.000000 4.700194 4.862098 7.403295 6.024167 3.948149 7.673301 5.343630 2.916317 4.338353 5.524432 2.212053 5.666426 3.189210 4.655653 4.592068 3.570655 3.199238 6.232332 6.905040 1.107891 7.008135 4.432439 2.552867 2.691970 3.532980 5.127002 5.531830 5.168426 4.075265 3.723800 2.498060 6.732466 5.918902 1.779398 1.799219 0.000000 1.004407 4.341618 4.248800 1.759176 5.043354 3.087072 5.841844 2.859846 2.031061 2.463712 3.492501 2.481247 2.735620 3.242811 3.034611 3.893605 4.247602 4.010026 2.980189 4.919026 3.869498 4.709667 3.073163 3.778477 2.195804 4.106953 3.310378 3.585806 4.174088 4.912029 4.921832 4.707251 4.518488 5.497907 5.581198 5.118632 0.000000 5.126467 2.476192 3.725206 3.428682 5.170093 4.379775 3.615319 4.591015 4.358805 2.999842 6.145796 2.199713 4.232304 5.561854 2.782781 6.597561 4.430763 2.975666 3.634591 7.095922 1.101380 3.268237 6.483567 4.842730 4.815617 5.477069 6.087954 3.033952 7.473594 7.056874 5.190923 2.270456 3.885065 8.120826 7.141564 7.072049 4.667041 0.000000 4.701654 3.863769 3.080138 2.821205 5.974079 2.990027 5.072598 5.064455 4.294880 2.801686 6.481750 2.197652 4.797227 5.447344 3.526987 6.707147 5.352361 3.104449 2.661200 7.703966 1.105485 4.568789 6.626751 5.660720 5.045990 5.505325 5.650663 3.776802 7.402778 7.335695 6.253655 2.808637 4.197628 8.615358 7.897995 7.809090 4.138719 1.794347 0.000000 5.010305 3.277732 4.609524 2.594409 6.327041 4.292820 5.081004 5.044531 4.746819 3.545487 6.508194 2.162820 4.257282 6.162583 2.814485 7.132176 5.343126 4.174741 3.987062 7.550188 1.103985 4.426691 6.549035 4.898213 4.469230 6.371640 6.533361 2.545945 7.849077 7.803631 5.998520 3.789154 5.171427 8.502569 7.840821 7.399096 4.257220 1.780826 1.789058 0.000000 3.031382 4.452230 3.920403 0.996250 6.185794 2.350239 6.150049 4.378612 3.465850 2.719946 5.439839 2.043421 3.927041 4.751400 3.273243 5.781321 5.364716 4.021983 2.624224 6.811057 2.585805 5.198597 5.177497 4.924695 3.609156 5.306402 4.734854 3.462374 6.183364 6.693173 6.153982 4.353354 4.934442 7.527632 7.334868 6.899666 2.179152 3.650215 2.535563 2.753820 0.000000 5.380496 3.785826 4.900145 6.213593 0.996981 6.558305 2.215992 3.347013 3.958058 4.180572 3.994343 4.972644 4.422827 3.868644 4.592468 4.004310 1.991491 3.538345 5.357301 4.140133 5.683724 2.404260 5.048320 4.597049 5.394478 3.228990 4.898690 5.570701 5.085934 3.564838 2.451675 3.744814 2.737998 5.043195 3.409675 4.592807 5.847932 5.201356 6.208167 6.549798 6.769509 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20O7</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="0.12741"
                                 y3="-2.064868"
                                 z3="-1.093016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.155212"
                                 y3="2.494329"
                                 z3="-0.629468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.320063"
                                 y3="-0.707335"
                                 z3="2.142705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.006449"
                                 y3="-0.408191"
                                 z3="-2.012013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.02915"
                                 y3="0.676768"
                                 z3="1.742936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.119582"
                                 y3="-2.007362"
                                 z3="0.303411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.694822"
                                 y3="3.037175"
                                 z3="1.421025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.300399"
                                 y3="-0.126754"
                                 z3="-0.533186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.158509"
                                 y3="-1.094171"
                                 z3="-0.016488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.159046"
                                 y3="-0.315018"
                                 z3="0.322643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.484182"
                                 y3="-1.145882"
                                 z3="-0.661672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.625022"
                                 y3="0.546224"
                                 z3="-0.922777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.821086"
                                 y3="0.534841"
                                 z3="-1.847186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.839046"
                                 y3="-1.955279"
                                 z3="1.06666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.450795"
                                 y3="1.350476"
                                 z3="-1.561776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.316196"
                                 y3="-2.096714"
                                 z3="0.571993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.685027"
                                 y3="1.070992"
                                 z3="0.380484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.239569"
                                 y3="0.314481"
                                 z3="1.751967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.325869"
                                 y3="-1.209642"
                                 z3="0.812613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.895484"
                                 y3="-0.546923"
                                 z3="-0.791582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.828761"
                                 y3="1.458142"
                                 z3="-0.631919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.687982"
                                 y3="2.249722"
                                 z3="0.448127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.262069"
                                 y3="-1.735933"
                                 z3="-1.570943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.586636"
                                 y3="1.209395"
                                 z3="-2.275214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.60204"
                                 y3="-0.233148"
                                 z3="-2.607267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.82366"
                                 y3="-1.468172"
                                 z3="2.052864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.318631"
                                 y3="-2.924701"
                                 z3="1.132774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.83234"
                                 y3="1.845515"
                                 z3="-2.468417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.546712"
                                 y3="-3.137444"
                                 z3="0.28625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.012124"
                                 y3="-1.796753"
                                 z3="1.374446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.581759"
                                 y3="1.527396"
                                 z3="-0.10375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.664673"
                                 y3="1.324356"
                                 z3="1.826615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.351637"
                                 y3="0.193685"
                                 z3="2.384109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.6306"
                                 y3="-1.355587"
                                 z3="-0.957966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.199011"
                                 y3="-0.016302"
                                 z3="0.129679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.980765"
                                 y3="0.150121"
                                 z3="-1.648483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.806917"
                                 y3="-1.659437"
                                 z3="-1.711668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.546941"
                                 y3="2.323385"
                                 z3="-0.011458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.64087"
                                 y3="0.905579"
                                 z3="-0.124721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.221419"
                                 y3="1.844696"
                                 z3="-1.588569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.84118"
                                 y3="-0.878588"
                                 z3="-1.739133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.046827"
                                 y3="1.51085"
                                 z3="2.288798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.1562999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,14,13,18,11,15,17,22,19,12,8,10,9,5,7,6,4,1,3,2/CRV:10.3,11.3,17.1,18.1/rA:42OOOOOO1O1CCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s9;s8;s4s10;s8;s9;s2s12s13;s11s14;s5s8;s3s10;s3s6s10;s11;s12;s2s7s17;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4211084 0.3133809 0.2697933</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= 14878 NPrTT= 75988 LenC2= 13869 LenP2D= 45680.</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= 260 RedAO= T EigKep= 7.62D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 255 255 255 255 255 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.29120860272</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.42887394086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137665338134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.52792296892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099049028059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.59387572424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.934047244676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.71006569473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.116189970493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.75859267234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048526977605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78025846179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021665789456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78173581082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001477349027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78176879393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032983110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78178649924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017705303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78179242333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005924095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183750862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045085293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183963838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002129754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183903664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000601736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183978304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000746400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183982519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183982752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183982785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183982782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.78183982785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1108.78183983</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103728421096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.954905394609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.561591591676e+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=584754061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224986 IEndB=      224986 NGot=   939524096 MDV=   363659696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363659696 LenY=   363591655</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=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523412 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=584541420.</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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.02D+02 3.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 7.27D+01 1.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.54D-01 7.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 7.68D-05 5.44D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.22D-08 8.76D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.23D-12 9.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 8.46D-16 1.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 602 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 168.43 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">182.074 -0.001 163.822 -3.810 6.275 159.403</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">282.731 -19.395 298.398 -22.002 40.816 323.402</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">PT5706.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  9 20:01:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.83616 -18.82230 -18.80848 -18.79412 -18.79184 -18.78822 -18.75169 -10.05761 -10.04905 -10.01350 -9.99980 -9.99381 -9.98160 -9.97853 -9.96613 -9.94191 -9.93063 -9.91693 -9.90832 -9.89123 -9.89118 -9.88866 -1.03970 -1.03048 -0.98066 -0.97309 -0.97068 -0.95343 -0.92910 -0.79723 -0.76477 -0.73885 -0.71219 -0.69036 -0.67123 -0.63754 -0.63234 -0.60805 -0.59626 -0.59031 -0.53712 -0.52839 -0.51357 -0.50395 -0.49058 -0.48263 -0.47051 -0.46471 -0.45640 -0.45075 -0.44493 -0.43586 -0.42442 -0.41669 -0.40682 -0.39727 -0.39532 -0.38702 -0.38193 -0.38004 -0.37164 -0.36955 -0.35954 -0.35268 -0.35025 -0.34410 -0.33895 -0.33461 -0.32352 -0.31414 -0.31318 -0.30507 -0.29550 -0.29361 -0.28771 -0.28051 -0.27792 -0.27480 -0.26305 -0.25416 -0.24872 -0.24417 -0.22128</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.08464 -0.07291 -0.01601 0.00754 0.03000 0.03605 0.04183 0.05797 0.06526 0.07429 0.08001 0.08902 0.09329 0.09545 0.09970 0.10316 0.10729 0.11209 0.11947 0.12346 0.12567 0.13281 0.13853 0.14261 0.15022 0.15197 0.15469 0.15897 0.16726 0.17146 0.17990 0.18362 0.18946 0.19193 0.20085 0.20769 0.20990 0.21236 0.21609 0.22481 0.23291 0.23982 0.24395 0.25323 0.25873 0.26544 0.27661 0.28686 0.29278 0.29970 0.30196 0.31271 0.32499 0.33022 0.33487 0.34357 0.34831 0.35406 0.35559 0.36616 0.37021 0.37309 0.38176 0.39461 0.40031 0.41369 0.41564 0.42372 0.43205 0.43534 0.44737 0.45753 0.47228 0.47998 0.48387 0.48682 0.49768 0.50743 0.51613 0.53146 0.53861 0.54694 0.56181 0.57136 0.58428 0.60348 0.62773 0.64176 0.64833 0.67004 0.68757 0.69667 0.70691 0.72792 0.74939 0.75417 0.77391 0.78690 0.79928 0.82562 0.83544 0.84171 0.85394 0.86219 0.88547 0.89729 0.90728 0.91500 0.92423 0.92894 0.93832 0.94291 0.96514 0.97650 0.97886 0.99383 0.99582 1.00786 1.01250 1.02821 1.03668 1.04844 1.07526 1.08019 1.09695 1.10670 1.11082 1.12133 1.14574 1.15259 1.16988 1.17117 1.19126 1.20151 1.21181 1.23395 1.24453 1.25957 1.27368 1.29126 1.30548 1.31981 1.33964 1.36608 1.39166 1.42112 1.49946 1.58377 1.67100 1.70118 1.74832 1.75289 1.77144 1.81463 1.84737 22.35710 22.44497 22.48908 22.52667 22.54793 22.58748 22.61386 22.62140 22.62955 22.65435 22.66617 22.68193 22.70788 22.72568 22.73762 41.48558 41.50146 41.50962 41.52141 41.52756 41.55863 41.60256</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.439356 -0.198001 -0.194001 -0.475335 -0.450870 -0.186738 -0.241528 0.331128 0.154504 0.015658 -0.049240 0.178264 -0.640540 -0.520342 -0.132017 -0.443347 -0.306816 -0.400335 0.105564 -0.824442 -0.765971 0.150832 0.255015 0.254724 0.279926 0.246238 0.237691 0.273815 0.218685 0.228707 0.266669 0.255865 0.272172 0.230022 0.245062 0.206821 0.351616 0.262529 0.242149 0.246725 0.387063 0.371434</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.087739 -0.198001 -0.194001 -0.088272 -0.079436 -0.186738 -0.241528 0.331128 0.154504 0.015658 0.205776 0.178264 -0.105889 -0.036413 0.141798 0.004046 -0.040146 0.127702 0.105564 -0.142537 -0.014568 0.150832</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">-7.66661550e-01 8.94271707e-01 -1.04139656e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82074412e+02 -1.11756002e-03 1.63822257e+02 -3.80994752e+00 6.27497501e+00 1.59403236e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0008 -0.0006 0.0005 8.5697 15.9246 20.7273 82.4408 91.4165 94.1760</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">82.3653 91.4001 94.1577 107.6422 110.0882 117.7247 151.5451 183.4822 200.5127 213.5064 220.8603 236.6419 252.6969 260.1035 287.3389 292.5026 301.4071 329.7585 341.3004 355.3511 372.9359 385.3027 396.3387 416.4560 429.2182 447.6955 449.8694 463.1167 472.2334 500.7046 509.1426 536.7228 558.6133 575.5140 596.6005 624.2309 649.2795 688.0324 727.6486 735.4111 767.4476 778.6945 794.2637 822.2297 840.3497 855.4856 868.2826 874.0488 887.6833 910.3672 911.0393 936.9832 980.5420 985.8015 1000.9384 1021.8697 1023.6233 1035.2416 1040.3826 1048.6537 1071.3875 1079.3902 1092.4645 1095.6994 1104.2257 1113.5532 1125.4605 1132.7230 1150.6616 1156.6826 1176.9622 1182.2901 1209.1878 1231.8110 1242.9970 1267.4305 1280.2111 1284.8950 1291.2490 1302.7177 1310.3479 1313.4531 1325.7818 1329.7191 1341.8188 1356.8757 1369.9876 1388.2525 1395.7069 1412.9271 1444.0140 1462.7291 1466.4616 1470.5150 1475.1108 1477.0923 1488.2791 1493.3928 1626.2765 1737.1315 2895.6702 2965.6103 2993.2904 3009.8026 3011.8726 3017.8736 3043.5134 3054.5718 3068.4717 3077.8060 3078.9881 3080.3086 3084.0128 3087.3669 3110.7610 3112.6955 3162.9808 3292.1841 3474.3763 3490.9422</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">7.4731 7.6185 3.2090 3.8702 6.1627 7.5657 3.6263 3.7456 2.8205 1.6595 2.0595 2.2247 3.5094 2.2085 3.8648 3.1823 3.9271 4.6338 4.0815 2.0115 2.4922 3.4396 3.8736 2.0168 4.7221 2.9178 3.2787 2.6168 1.5210 3.9271 4.1362 4.3257 3.8336 5.2297 5.8538 5.0351 4.6827 4.0084 4.0813 6.2578 1.2894 2.0609 2.2352 3.6884 7.5766 3.1903 2.8192 2.3958 2.6868 2.4672 2.7383 2.1015 1.9494 3.1723 3.2839 2.5680 3.6626 3.1833 3.1165 3.2251 1.9699 2.6579 1.3819 1.8436 2.1917 3.6999 2.7723 2.3930 2.1832 2.5581 2.2556 3.0860 1.6377 1.5993 1.1739 1.2678 1.2799 1.3914 1.6518 1.3370 1.3943 1.4561 1.3705 1.5451 1.4327 1.7334 1.5732 1.2153 1.1955 1.3251 1.1014 1.0563 1.0744 1.0870 1.0579 1.0726 1.0495 1.0733 12.1110 12.1980 1.0791 1.0368 1.0375 1.0663 1.0832 1.0591 1.0612 1.0977 1.0994 1.0671 1.0934 1.0968 1.0943 1.0934 1.0985 1.1036 1.1128 1.0668 1.0645 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0299 0.0375 0.0168 0.0264 0.0440 0.0618 0.0491 0.0743 0.0668 0.0446 0.0592 0.0734 0.1320 0.0880 0.1880 0.1604 0.2102 0.2969 0.2801 0.1497 0.2042 0.3009 0.3585 0.2061 0.5126 0.3446 0.3909 0.3307 0.1998 0.5801 0.6317 0.7342 0.7048 1.0206 1.2276 1.1560 1.1631 1.1180 1.2732 1.9940 0.4474 0.7363 0.8308 1.4692 3.1524 1.3756 1.2523 1.0784 1.2474 1.2047 1.3391 1.0870 1.1043 1.8164 1.9384 1.5799 2.2611 2.0101 1.9875 2.0896 1.3323 1.8245 0.9717 1.3041 1.5745 2.7031 2.0690 1.8090 1.7031 2.0165 1.8409 2.5415 1.4109 1.4298 1.0686 1.1999 1.2359 1.3535 1.6226 1.3368 1.4105 1.4800 1.4193 1.6097 1.5198 1.8803 1.7397 1.3799 1.3721 1.5586 1.3531 1.3315 1.3614 1.3849 1.3562 1.3787 1.3697 1.4103 18.8720 21.6873 5.3311 5.3724 5.4771 5.6913 5.7892 5.6833 5.7918 6.0341 6.0990 5.9557 6.1075 6.1312 6.1325 6.1404 6.2629 6.3000 6.5591 6.8125 7.5712 7.6519</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">3.7852 0.8267 3.1199 5.7519 5.1999 1.0933 1.5098 1.9293 7.0104 0.2278 4.4460 1.5482 2.6778 0.6184 8.0902 3.2029 33.6736 7.9392 9.4080 18.4363 41.1190 5.4897 17.5857 46.2872 36.4807 29.4156 6.6319 58.8612 106.9947 1.8810 2.1931 20.5970 1.5431 2.5101 6.3818 1.9588 3.1220 24.2385 6.4810 0.3412 104.1258 2.6938 11.2772 3.9584 33.5886 10.3693 18.4831 3.0789 1.7240 32.8101 0.3801 5.8478 5.1540 6.1832 42.5244 29.5640 133.6981 43.5949 80.1540 33.6584 11.6844 54.2926 1.4976 48.9452 8.8699 89.2063 19.2420 13.9195 17.9760 15.9807 6.1134 6.4028 21.5306 14.1944 2.7671 4.3502 10.6278 1.8741 6.7367 7.9984 27.3118 7.7495 2.3733 17.8859 0.0718 10.1622 20.3080 15.6870 35.8477 77.8314 8.0314 9.6863 10.3723 24.0361 14.6063 13.6102 10.4288 9.4993 214.9237 301.9422 24.9924 32.9238 10.2289 18.3831 7.3686 38.8649 20.8019 34.1165 22.7436 17.9889 6.5159 5.4554 5.4739 22.5329 3.9327 21.0361 3.1496 213.7884 28.0792 32.6195</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 8 8 8 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">0.01 0.04 -0.12 -0.03 0.04 -0.11 -0.14 -0.18 0.05 0.09 0.05 0.04 0.29 -0.01 0.11 0.02 -0.01 -0.01 -0.16 0.24 -0.23 0.01 -0.01 0.02 0.02 -0.04 -0.05 0.00 -0.04 0.00 -0.02 0.01 0.06 0.00 0.02 0.04 -0.02 -0.01 0.01 0.05 -0.12 -0.08 0.00 -0.02 -0.02 0.01 -0.01 0.03 0.07 -0.01 0.04 -0.07 -0.11 0.03 -0.03 -0.06 0.01 -0.02 0.03 0.14 -0.06 0.06 0.12 -0.04 0.10 -0.11 -0.07 0.03 0.03 -0.01 0.00 0.03 -0.06 -0.02 0.01 0.16 -0.23 -0.03 0.02 -0.15 -0.23 0.02 -0.09 -0.04 -0.09 0.01 0.03 0.09 0.03 0.08 -0.04 -0.09 0.16 -0.02 -0.14 0.10 -0.12 -0.09 -0.03 -0.03 0.05 0.14 0.03 0.00 0.17 -0.05 0.07 0.17 0.05 0.06 -0.06 -0.12 0.03 0.14 -0.06 0.08 0.14 -0.03 0.11 0.16 0.07 0.04 0.10 0.12 0.02 0.05 0.02 0.01 -0.06 -0.05 0.01 -0.15 -0.22 -0.03 0.09 0.07 0.01 0.03 -0.01 0.01 -0.04 0.09 0.18 0.07 0.37 -0.21 0.09 -0.02 -0.02 -0.03 -0.01 -0.02 -0.05 -0.04 0.03 -0.01 -0.05 0.01 0.03 -0.03 0.02 -0.02 -0.03 -0.05 -0.05 0.02 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                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.1562999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,14,13,18,11,15,17,22,19,12,8,10,9,5,7,6,4,1,3,2/CRV:10.3,11.3,17.1,18.1/rA:42OOOOOO1O1CCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s9;s8;s4s10;s8;s9;s2s12s13;s11s14;s5s8;s3s10;s3s6s10;s11;s12;s2s7s17;s11;s13;s13;s14;s14;s15;s16;s16;s17;s18;s18;s20;s20;s20;s1;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
