<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186449</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-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.01733"
                        y3="-1.08775"
                        z3="-1.09147"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.22363"
                        y3="1.58754"
                        z3="-2.16714"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.89627"
                        y3="0.84167"
                        z3="-1.90187"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.18854"
                        y3="-0.22433"
                        z3="3.09315"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.15632"
                        y3="0.76997"
                        z3="1.38307"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.13912"
                        y3="-0.01552"
                        z3="-0.74713"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.4825"
                        y3="-0.70728"
                        z3="-0.46358"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.21285"
                        y3="-0.06262"
                        z3="0.72209"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27958"
                        y3="-0.82417"
                        z3="-1.72272"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.53629"
                        y3="-0.78176"
                        z3="1.01874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.38013"
                        y3="1.3902"
                        z3="-1.32133"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.27068"
                        y3="-0.14598"
                        z3="2.19696"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.49242"
                        y3="2.46908"
                        z3="-0.79439"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.99832"
                        y3="-0.13858"
                        z3="-1.2058"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.18777"
                        y3="-0.5764"
                        z3="-0.40548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.23313"
                        y3="-0.46476"
                        z3="0.99541"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.28318"
                        y3="-1.0926"
                        z3="-1.10621"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.38394"
                        y3="-0.87959"
                        z3="1.6844"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.42696"
                        y3="-1.50062"
                        z3="-0.41063"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.47647"
                        y3="-1.39542"
                        z3="0.98192"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.0918"
                        y3="0.09752"
                        z3="1.75773"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.56787"
                        y3="0.07162"
                        z3="0.21998"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.3138"
                        y3="-1.78197"
                        z3="-0.2588"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.12198"
                        y3="-0.65491"
                        z3="-1.37062"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.56769"
                        y3="-0.07538"
                        z3="1.62106"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41086"
                        y3="1.00628"
                        z3="0.50585"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.64513"
                        y3="-1.8553"
                        z3="-1.8819"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.11677"
                        y3="-0.32326"
                        z3="-2.69386"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.34673"
                        y3="-1.85215"
                        z3="1.22965"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.18432"
                        y3="-0.75935"
                        z3="0.11986"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.21561"
                        y3="-0.66255"
                        z3="2.39933"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.50891"
                        y3="0.90634"
                        z3="2.00199"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.67287"
                        y3="-0.1821"
                        z3="3.1143"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.25833"
                        y3="2.3597"
                        z3="0.27441"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.51683"
                        y3="2.44297"
                        z3="-1.31961"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.9171"
                        y3="3.46712"
                        z3="-0.96041"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.24746"
                        y3="-1.17343"
                        z3="-2.19502"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.4162"
                        y3="-0.79938"
                        z3="2.77613"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.28054"
                        y3="-1.90152"
                        z3="-0.96043"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.36739"
                        y3="-1.71598"
                        z3="1.5238"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.43209"
                        y3="0.14856"
                        z3="3.62608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C 16 H 20 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12,18H,3-4,7,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,8,20,19,7,18,17,9,11,6,16,15,21,14,2,4,5,3,1/CRV:5.3,6.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s6;s10;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s4;/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-26818.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=000186449.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000186449</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">9 14 11 14 21 41 21 7 9 11 22 8 23 24 10 25 26 27 28 12 29 30 13 31 32 33 34 35 36 15 16 17 18 21 19 37 20 38 20 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4663 1.3698 1.2107 1.2066 1.3771 0.9976 1.2115 1.5374 1.5312 1.5375 1.1266 1.5345 1.107 1.111 1.5351 1.1066 1.1084 1.1055 1.1048 1.527 1.1073 1.1083 1.4932 1.0958 1.0964 1.0955 1.0996 1.1083 1.0973 1.499 1.4061 1.3991 1.404 1.4832 1.3995 1.0924 1.3976 1.0951 1.3974 1.0916 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">9 21 7 7 7 9 9 11 6 6 6 8 8 23 7 7 7 10 10 25 1 1 1 6 6 27 8 8 8 12 12 29 2 2 6 10 10 10 31 31 32 11 11 11 34 34 35 1 1 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">14 41 9 11 22 11 22 22 8 23 24 23 24 24 10 25 26 25 26 26 6 27 28 27 28 28 12 29 30 29 30 30 6 13 13 31 32 33 32 33 33 34 35 36 35 36 36 3 15 15 16 17 17 18 21 21 19 37 37 20 38 38 20 39 39 19 40 40 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">118.2259 112.1737 111.7406 110.0783 108.6355 109.4451 107.6472 109.2298 111.6761 109.7422 109.3387 109.7219 109.6973 106.5291 111.2734 110.2042 109.8415 109.8904 109.5999 105.889 108.4911 100.7654 109.2446 113.4971 113.7876 110.1851 111.6338 110.0021 109.7465 109.7453 109.6427 105.9089 121.2746 122.8843 115.8253 111.1587 111.5249 111.7109 107.3335 107.4806 107.4034 113.4341 109.8192 111.9443 105.7172 108.6595 106.883 123.4035 108.743 127.7638 122.2998 117.492 120.2019 119.4669 121.1546 119.3751 119.9028 120.0604 120.0364 120.209 119.4533 120.3373 120.1529 119.7241 120.123 120.0661 119.8146 120.1193 118.9396 110.8403 130.2153</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">14 14 14 9 9 41 41 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 9 9 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 2 2 2 6 6 6 1 1 3 3 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 37 37 16 16 38 38 17 17 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">9 9 9 14 14 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 27 28 3 15 5 16 8 23 24 8 23 24 8 23 24 1 27 28 1 27 28 1 27 28 2 13 2 13 2 13 10 25 26 10 25 26 10 25 26 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 16 17 16 17 18 21 18 21 19 37 19 37 20 38 20 38 4 5 4 5 20 39 20 39 19 40 19 40 18 40 18 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">85.8311 -154.728 -38.726 7.2968 -175.908 -0.4237 -179.7072 -168.064 -46.163 70.3432 70.1098 -167.9891 -51.4829 -49.4502 72.4508 -171.043 124.1972 13.0874 -113.9849 -113.6127 135.2775 8.2052 4.997 -106.1128 126.8149 43.2383 -138.1686 -79.9417 98.6514 162.4362 -18.9707 178.6133 56.4507 -59.8403 56.7005 -65.4621 178.247 -60.0015 177.8359 61.545 179.9546 -57.9628 58.1792 -57.7014 64.3812 -179.4767 58.2674 -179.65 -63.508 -179.7746 -60.0338 60.1724 57.9951 177.7359 -62.0579 -57.9394 61.8015 -177.9924 -144.5476 97.4153 -21.141 36.8843 -81.1529 160.2909 77.244 -103.6704 -106.1404 72.9451 179.2814 -0.0468 0.22 -179.1082 -179.184 0.5738 -0.0784 179.6795 -0.191 179.5538 179.1493 -1.1059 -163.2495 17.5715 17.4217 -161.7573 -0.094 179.9058 -179.852 0.1478 0.0203 179.9905 -179.7222 0.2479 0.1232 -179.8468 -179.8766 0.1533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13861 NPrTT= 70626 LenC2= 11969 LenP2D= 37614.</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= 250 RedAO= T EigKep= 6.82D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 21 out of a maximum of 218</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="117">0.00078 0.00273 0.00287 0.00312 0.00342 0.00409 0.00580 0.00730 0.00990 0.01217 0.01671 0.01782 0.01999 0.02072 0.02091 0.02096 0.02109 0.02112 0.02123 0.02607 0.03190 0.03471 0.03496 0.03504 0.04115 0.04757 0.04791 0.04816 0.04843 0.05049 0.05352 0.05492 0.05555 0.05629 0.06157 0.06652 0.07096 0.07395 0.07826 0.08285 0.08381 0.08531 0.11483 0.12191 0.12236 0.12313 0.14068 0.15653 0.15913 0.15973 0.15995 0.16000 0.16001 0.16001 0.16019 0.16047 0.16055 0.16269 0.16502 0.18308 0.21591 0.21889 0.21987 0.22206 0.22312 0.22866 0.23159 0.24591 0.24829 0.25017 0.25119 0.25204 0.25609 0.26246 0.28412 0.28650 0.29006 0.29347 0.29653 0.29940 0.31122 0.31748 0.32295 0.32532 0.32777 0.32806 0.32886 0.32935 0.32965 0.33040 0.33170 0.33209 0.33639 0.33931 0.34023 0.34103 0.34167 0.34194 0.34331 0.34536 0.34633 0.34710 0.34929 0.35589 0.41522 0.42472 0.44299 0.45701 0.45972 0.46829 0.48183 0.48521 0.49742 0.52784 0.80215 0.98905 1.00136</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.00195355D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00137762 0.00000150 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000140 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">2.82914 2.62527 2.38163 2.36758 2.64942 1.88001 2.37159 2.94551 2.92564 2.92574 2.08932 2.91988 2.09676 2.09400 2.92107 2.09859 2.09549 2.08203 2.08814 2.91735 2.09662 2.09530 2.86400 2.08903 2.09054 2.09118 2.09473 2.08733 2.08012 2.84302 2.69380 2.67307 2.68081 2.81501 2.66818 2.06828 2.66409 2.06580 2.67134 2.06930 2.06887 2.04652 1.89909 1.91038 1.90459 1.91127 1.93126 1.88868 1.91755 1.98620 1.89265 1.89337 1.90296 1.91004 1.87548 1.96439 1.91278 1.91557 1.90680 1.89932 1.86211 1.95565 1.78793 1.91159 1.93707 1.93605 1.93066 1.96996 1.90669 1.90312 1.91240 1.91222 1.85595 2.08540 2.14421 2.05281 1.94560 1.93648 1.93812 1.88096 1.88136 1.87857 1.91113 1.92156 1.93133 1.85802 1.91292 1.92745 2.16736 1.93928 2.17281 2.16240 2.03699 2.08351 2.08722 2.10705 2.08452 2.10523 2.07386 2.10405 2.10394 2.07142 2.10765 2.09440 2.09008 2.09870 2.09100 2.09299 2.09906 2.11742 1.96013 2.20479 1.44375 -2.76222 -0.71246 0.08042 3.13266 0.00871 -3.09140 -3.07937 -0.95848 1.07335 1.08801 -3.07429 -1.04245 -1.01153 1.10935 3.14119 2.54772 0.56069 -1.59306 -1.63587 2.66029 0.50654 0.46589 -1.52114 2.60830 1.02822 -2.07262 -1.07483 2.10751 3.12391 0.02306 3.07639 0.95079 -1.08875 0.96124 -1.16436 3.07929 -1.08556 3.07202 1.03248 3.13564 -1.01536 1.00624 -1.01855 1.11363 3.13523 1.00836 3.14054 -1.12104 3.14114 -1.04553 1.04300 1.01216 3.10868 -1.08598 -1.01778 1.07874 -3.11592 -2.00076 2.24533 0.10971 1.09860 -0.93848 -3.07411 0.94440 -2.17127 -2.28688 0.88063 -3.06667 0.17602 0.04834 -2.99215 3.07852 -0.05315 -0.03838 3.11313 -0.02218 3.13930 3.01963 -0.10208 -2.82017 0.36540 0.42237 -2.67524 0.00170 -3.13546 3.13321 -0.00396 -0.01460 -3.13880 3.10669 -0.01750 0.02497 -3.13408 -3.12107 0.00306</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="208">2.82902 2.62546 2.38163 2.36748 2.64946 1.88002 2.37156 2.94558 2.92560 2.92574 2.08933 2.91988 2.09677 2.09398 2.92108 2.09859 2.09549 2.08204 2.08815 2.91735 2.09662 2.09530 2.86395 2.08903 2.09053 2.09118 2.09467 2.08737 2.08011 2.84302 2.69377 2.67307 2.68081 2.81498 2.66818 2.06828 2.66408 2.06580 2.67134 2.06930 2.06887 2.04660 1.89908 1.91040 1.90444 1.91122 1.93142 1.88874 1.91751 1.98618 1.89270 1.89327 1.90300 1.91003 1.87552 1.96439 1.91280 1.91558 1.90680 1.89931 1.86209 1.95567 1.78796 1.91163 1.93700 1.93608 1.93062 1.96995 1.90670 1.90312 1.91240 1.91221 1.85595 2.08543 2.14428 2.05272 1.94559 1.93648 1.93812 1.88097 1.88136 1.87857 1.91127 1.92137 1.93139 1.85781 1.91318 1.92738 2.16737 1.93916 2.17292 2.16235 2.03703 2.08352 2.08725 2.10700 2.08455 2.10521 2.07386 2.10407 2.10392 2.07144 2.10766 2.09441 2.09008 2.09868 2.09101 2.09298 2.09906 2.11745 1.96011 2.20478 1.44492 -2.76109 -0.71136 0.08033 3.13269 0.00883 -3.09141 -3.07993 -0.95897 1.07289 1.08734 -3.07489 -1.04303 -1.01204 1.10892 3.14078 2.54783 0.56079 -1.59287 -1.63583 2.66031 0.50665 0.46601 -1.52103 2.60849 1.02846 -2.07240 -1.07461 2.10771 3.12398 0.02311 3.07656 0.95093 -1.08860 0.96133 -1.16429 3.07936 -1.08554 3.07202 1.03249 3.13538 -1.01560 1.00601 -1.01878 1.11342 3.13503 1.00811 3.14031 -1.12127 3.14106 -1.04560 1.04293 1.01207 3.10859 -1.08606 -1.01786 1.07866 -3.11600 -2.00420 2.24217 0.10673 1.09519 -0.94163 -3.07707 0.94427 -2.17143 -2.28689 0.88059 -3.06673 0.17602 0.04832 -2.99211 3.07856 -0.05311 -0.03837 3.11315 -0.02216 3.13930 3.01958 -0.10214 -2.82002 0.36543 0.42258 -2.67516 0.00171 -3.13546 3.13321 -0.00396 -0.01461 -3.13879 3.10671 -0.01748 0.02496 -3.13411 -3.12108 0.00304</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">0.000039 0.000008 0.007775 0.001378</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.059422e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">9 14 11 14 21 41 21 7 9 11 22 8 23 24 10 25 26 27 28 12 29 30 13 31 32 33 34 35 36 15 16 17 18 21 19 37 20 38 20 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4971 1.3892 1.2603 1.2529 1.402 0.9949 1.255 1.5587 1.5482 1.5482 1.1056 1.5451 1.1096 1.1081 1.5458 1.1105 1.1089 1.1018 1.105 1.5438 1.1095 1.1088 1.5156 1.1055 1.1063 1.1066 1.1085 1.1046 1.1008 1.5045 1.4255 1.4145 1.4186 1.4896 1.4119 1.0945 1.4098 1.0932 1.4136 1.095 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">9 21 7 7 7 9 9 11 6 6 6 8 8 23 7 7 7 10 10 25 1 1 1 6 6 27 8 8 8 12 12 29 2 2 6 10 10 10 31 31 32 11 11 11 34 34 35 1 1 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">14 41 9 11 22 11 22 22 8 23 24 23 24 24 10 25 26 25 26 26 6 27 28 27 28 28 12 29 30 29 30 30 6 13 13 31 32 33 32 33 33 34 35 36 35 36 36 3 15 15 16 17 17 18 21 21 19 37 37 20 38 38 20 39 39 19 40 40 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">117.2571 108.8099 109.4567 109.1249 109.5079 110.6531 108.2132 109.8673 113.8008 108.4409 108.4821 109.0314 109.437 107.457 112.5515 109.594 109.7543 109.2516 108.823 106.6911 112.0507 102.4409 109.5263 110.9859 110.9275 110.6189 112.8702 109.245 109.0407 109.5726 109.562 106.3381 119.4847 122.854 117.6176 111.4744 110.9519 111.046 107.7711 107.7942 107.6344 109.4995 110.0973 110.6569 106.4565 109.6024 110.435 124.1804 111.1125 124.4929 123.8962 116.7112 119.3762 119.5891 120.7251 119.4344 120.6208 118.8234 120.5533 120.547 118.6834 120.7596 120.0004 119.7527 120.2464 119.8057 119.9194 120.2674 121.3191 112.3074 126.3251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">14 14 14 9 9 41 41 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 9 9 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 2 2 2 6 6 6 1 1 3 3 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 37 37 16 16 38 38 17 17 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">9 9 9 14 14 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 27 28 3 15 5 16 8 23 24 8 23 24 8 23 24 1 27 28 1 27 28 1 27 28 2 13 2 13 2 13 10 25 26 10 25 26 10 25 26 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 16 17 16 17 18 21 18 21 19 37 19 37 20 38 20 38 4 5 4 5 20 39 20 39 19 40 19 40 18 40 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">82.7206 -158.2633 -40.8207 4.6078 179.4883 0.4993 -177.1242 -176.4348 -54.9171 61.4985 62.3385 -176.1438 -59.7282 -57.9565 63.5612 179.9768 145.9738 32.1253 -91.2755 -93.7283 152.4232 29.0224 26.6937 -87.1548 149.4444 58.9128 -118.7526 -61.583 120.7516 178.9867 1.3213 176.2643 54.476 -62.3809 55.0753 -66.713 176.43 -62.1981 176.0136 59.1567 179.6588 -58.1759 57.6532 -58.3588 63.8064 179.6356 57.7746 179.9399 -64.231 179.9739 -59.9046 59.7593 57.9928 178.1143 -62.2218 -58.3144 61.8071 -178.529 -114.6354 128.6481 6.2858 62.9454 -53.7711 -176.1334 54.1099 -124.4048 -131.0288 50.4565 -175.7075 10.0852 2.7699 -171.4374 176.3864 -3.0455 -2.1988 178.3693 -1.2706 179.8686 173.012 -5.8488 -161.5841 20.9359 24.1998 -153.2802 0.0975 -179.6486 179.5195 -0.2267 -0.8368 -179.8399 178.0002 -1.0029 1.4307 -179.5696 -178.8244</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.017331"
                                 y3="-1.087748"
                                 z3="-1.091471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.223632"
                                 y3="1.587538"
                                 z3="-2.167139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.896269"
                                 y3="0.841673"
                                 z3="-1.901869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.188539"
                                 y3="-0.224329"
                                 z3="3.093149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.156315"
                                 y3="0.769965"
                                 z3="1.383067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.139123"
                                 y3="-0.015524"
                                 z3="-0.74713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.482499"
                                 y3="-0.707278"
                                 z3="-0.463575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.212846"
                                 y3="-0.062619"
                                 z3="0.722089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.279576"
                                 y3="-0.824172"
                                 z3="-1.722721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.536291"
                                 y3="-0.781759"
                                 z3="1.018742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.380127"
                                 y3="1.390198"
                                 z3="-1.321328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.270677"
                                 y3="-0.145983"
                                 z3="2.196956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.492422"
                                 y3="2.469083"
                                 z3="-0.79439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.998319"
                                 y3="-0.138581"
                                 z3="-1.205799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.187769"
                                 y3="-0.576397"
                                 z3="-0.405478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.233129"
                                 y3="-0.464761"
                                 z3="0.995409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.28318"
                                 y3="-1.092596"
                                 z3="-1.106213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.383942"
                                 y3="-0.879591"
                                 z3="1.684401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.426959"
                                 y3="-1.500624"
                                 z3="-0.410631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.476466"
                                 y3="-1.395422"
                                 z3="0.981916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.091798"
                                 y3="0.097517"
                                 z3="1.757732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.567868"
                                 y3="0.071619"
                                 z3="0.21998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.313798"
                                 y3="-1.781969"
                                 z3="-0.258798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.121982"
                                 y3="-0.654911"
                                 z3="-1.370619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.567694"
                                 y3="-0.075384"
                                 z3="1.621062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.410859"
                                 y3="1.006277"
                                 z3="0.505846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.645125"
                                 y3="-1.855304"
                                 z3="-1.881901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.116772"
                                 y3="-0.323256"
                                 z3="-2.693859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.346732"
                                 y3="-1.852154"
                                 z3="1.229651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.18432"
                                 y3="-0.759346"
                                 z3="0.119862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.21561"
                                 y3="-0.662553"
                                 z3="2.399325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.508905"
                                 y3="0.906342"
                                 z3="2.001994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.672866"
                                 y3="-0.182099"
                                 z3="3.114296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.258331"
                                 y3="2.359697"
                                 z3="0.274405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.516834"
                                 y3="2.442972"
                                 z3="-1.319612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.917101"
                                 y3="3.467122"
                                 z3="-0.960408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.247459"
                                 y3="-1.17343"
                                 z3="-2.195019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.416201"
                                 y3="-0.799378"
                                 z3="2.776131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.280543"
                                 y3="-1.901517"
                                 z3="-0.960426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.367387"
                                 y3="-1.715977"
                                 z3="1.523795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.432086"
                                 y3="0.148557"
                                 z3="3.626081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12,18H,3-4,7,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,8,20,19,7,18,17,9,11,6,16,15,21,14,2,4,5,3,1/CRV:5.3,6.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s6;s10;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.797958 5.408451 4.244095 6.697270 6.102391 7.511073 6.034740 6.635194 1.784694 1.771626 0.000000 3.414511 7.035534 3.110413 5.753665 5.112206 5.696700 6.964735 8.087000 4.564985 9.361406 6.245418 10.532806 6.139718 2.666102 2.163758 3.421974 1.092387 3.892925 2.163866 3.413598 4.678293 5.528991 6.867996 7.433516 7.887616 8.408069 4.949785 4.474165 9.276268 9.720524 11.438741 10.822523 10.428028 6.235638 5.292882 7.052068 0.000000 5.156920 8.615142 5.561186 2.322425 3.876896 6.624909 7.622089 7.935002 6.503123 9.123368 7.428380 9.726149 6.893913 4.705164 3.417807 2.163931 3.895673 1.095148 3.415967 2.167634 2.691544 5.668641 7.447762 8.604685 7.115697 8.347302 6.959114 7.120065 8.960409 9.961294 10.639366 10.100322 9.116278 6.171680 6.538861 7.785169 4.988058 0.000000 5.327363 9.270958 5.256735 5.999077 6.235903 7.658584 8.857989 9.815133 6.691556 11.053274 8.345748 12.102960 8.062429 4.637412 3.410156 3.895676 2.159876 3.411237 1.091602 2.162259 5.378671 7.224082 8.623762 9.493670 9.396283 10.223918 6.986854 6.813321 10.850707 11.572150 12.999108 12.476021 11.812575 7.901875 7.253494 8.979330 2.487521 4.318835 0.000000 5.988104 9.916744 6.186085 4.706448 5.775377 8.024733 9.126204 9.754855 7.450993 10.955274 8.818561 11.762762 8.363354 5.387728 3.889821 3.415890 3.413131 2.158562 2.161663 1.090930 4.650177 7.279643 8.862560 9.977556 9.084970 10.201028 7.797019 7.859554 10.719021 11.675963 12.657333 12.171752 11.259203 7.878593 7.746346 9.278984 4.314861 2.493116 2.492653 0.000000 4.894463 6.999738 5.590537 0.997638 2.343781 5.075728 5.725532 5.482076 5.699620 6.579151 5.824695 6.859751 5.350620 4.873411 4.456619 3.246591 5.662491 3.679764 5.913869 5.072720 1.982058 3.950602 5.731567 6.808238 4.479787 5.824574 6.218370 6.524049 6.568140 7.542857 7.787816 7.168630 6.135283 4.356648 5.533956 6.129228 6.599938 3.244370 6.981861 5.679198 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5254623 0.1650031 0.1437525</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.10273 -0.06799 -0.04940 -0.03553 -0.01366 0.02427 0.05291 0.08342 0.08695 0.09168 0.09451 0.10756 0.10998 0.11696 0.12217 0.12542 0.13128 0.13679 0.14073 0.14427 0.14656 0.16041 0.16686 0.17300 0.17837 0.18113 0.18662 0.19227 0.19412 0.19715 0.19800 0.20423 0.20839 0.21301 0.22042 0.23297 0.23810 0.24128 0.24229 0.25159 0.25755 0.26195 0.26584 0.27508 0.27776 0.27875 0.28507 0.29144 0.29692 0.30687 0.30827 0.31811 0.32304 0.32930 0.33277 0.33930 0.34504 0.35129 0.35452 0.36263 0.36403 0.37515 0.38188 0.38648 0.39415 0.40038 0.40427 0.41423 0.42122 0.42401 0.43473 0.43984 0.45047 0.45701 0.46360 0.46848 0.47731 0.49126 0.49457 0.50278 0.51878 0.52275 0.53014 0.54445 0.54805 0.56958 0.57885 0.59319 0.60714 0.61130 0.62900 0.63378 0.63842 0.65356 0.67360 0.68792 0.70492 0.72573 0.73496 0.74736 0.76416 0.80114 0.80559 0.82085 0.82709 0.83708 0.86822 0.87094 0.88885 0.89915 0.90532 0.91069 0.92053 0.92771 0.94731 0.95312 0.98192 0.99498 1.00583 1.02088 1.02907 1.03925 1.04289 1.06355 1.07372 1.09454 1.09895 1.12492 1.13013 1.13421 1.14591 1.15773 1.17808 1.19114 1.20104 1.20550 1.21673 1.22561 1.26654 1.29413 1.30277 1.32732 1.34864 1.42198 1.46693 1.50888 1.59292 1.69146 1.71804 1.75564 1.80394 22.25448 22.44332 22.46928 22.53398 22.53854 22.55488 22.57158 22.57609 22.61073 22.65531 22.66214 22.67357 22.67979 22.69014 22.72195 22.77786 41.44649 41.51736 41.54090 41.56485 41.56894</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4947 7.3193 9.6278</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2488 -6.5521 1.3033 0.4947 7.3193 9.6278</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-284.0844 53.4826 26.3887 -60.8114 -48.6215 21.3109 -86.6061 -3.3267 -2.9959 11.4000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7437.1313 -997.9059 -1676.0542 -281.2616 25.4329 -427.3146 140.7079 20.6161 208.5894 -1452.4785 -1651.6351 -494.0713 108.9091 15.6594 -165.9685</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="-0.121257"
                                 y3="-1.34225"
                                 z3="-0.579545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.627442"
                                 y3="1.150862"
                                 z3="-2.238328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.710269"
                                 y3="0.449515"
                                 z3="-1.957211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.849921"
                                 y3="-0.752444"
                                 z3="3.196075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.533861"
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                                 z3="1.688782">
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                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12,18H,3-4,7,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,8,20,19,7,18,17,9,11,6,16,15,21,14,2,4,5,3,1/CRV:5.3,6.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s6;s10;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 6.566764 4.647575 7.404424 8.941560 7.284596 4.268210 2.790117 2.176488 5.225770 1.108786 4.666026 2.181511 5.605494 7.454495 8.778671 9.110071 9.913358 10.480953 11.181683 11.436408 8.264870 4.790278 3.072063 2.597296 3.092730 2.524902 5.091885 5.492818 1.775522 0.000000 8.454015 6.690237 9.377617 9.914255 8.467079 6.109450 4.768512 3.537762 7.301236 2.203385 6.475719 1.105469 6.976669 9.338563 10.526514 10.592934 11.787944 11.900820 12.969533 13.020080 9.490874 6.267238 4.896241 4.955468 3.820187 3.809240 7.174052 7.750873 2.528696 2.530213 0.000000 7.842538 5.525265 8.375846 9.384560 7.658334 5.350565 4.275345 2.841203 6.717128 2.197390 5.335821 1.106264 5.632913 8.506333 9.732681 9.873186 10.968796 11.218162 12.185871 12.299962 8.799609 5.539159 4.786297 4.465256 3.169966 2.606341 6.860662 7.069094 3.108048 2.545197 1.786728 0.000000 7.608843 6.227130 8.542502 8.498849 7.113349 5.322813 4.279856 2.841657 6.675663 2.198839 5.709753 1.106603 5.916777 8.417255 9.472791 9.376224 10.803820 10.635838 11.906022 11.829995 8.157496 5.205018 4.459939 4.826329 2.619004 3.156528 6.681656 7.281799 2.550003 3.108538 1.787266 1.786088 0.000000 4.671608 3.120293 4.424609 5.886169 3.686126 2.906351 3.632724 3.277473 4.260037 4.729732 2.155738 5.156472 1.108481 4.666067 5.668804 5.830458 6.851470 7.135526 7.982434 8.110922 4.932261 2.699281 4.499925 4.230109 3.033024 2.758936 5.081186 4.620476 5.397469 5.242596 6.257120 4.884445 5.045911 0.000000 3.584998 3.196720 2.949566 4.902550 2.606523 2.846531 4.171140 4.422615 3.658117 5.965474 2.160431 6.666159 1.104570 3.186667 4.049989 4.326047 5.162549 5.612996 6.272017 6.468661 3.715091 2.572628 4.903017 4.728600 4.202882 4.123260 4.647315 3.959542 6.465654 6.405331 7.751732 6.510835 6.566008 1.772715 0.000000 4.872936 2.590282 3.742565 6.710011 4.410108 3.554577 4.513505 4.514939 4.505720 5.933978 2.164627 6.471950 1.100751 4.439808 5.507030 6.016759 6.414550 7.290736 7.613453 8.005158 5.520251 3.721312 5.497800 4.757620 4.591540 3.804767 5.517878 4.458473 6.690852 6.171161 7.530861 6.036188 6.564948 1.805295 1.811283 0.000000 3.706966 6.134922 2.794539 5.820048 5.057792 5.808490 7.211411 8.401991 4.773167 9.755400 5.835163 10.974946 6.089765 2.647280 2.166004 3.438189 1.094486 3.914941 2.182338 3.442526 4.692192 5.900158 7.437981 7.366275 8.447355 8.461724 5.389845 4.549522 9.893597 9.893063 11.914837 11.055155 11.053573 7.037841 5.379323 6.374037 0.000000 5.054433 8.483881 5.750364 2.397956 3.905398 6.906709 8.200614 8.939470 6.492405 10.250782 7.484116 11.159491 7.166255 4.747167 3.441157 2.167073 3.913417 1.093173 3.439060 2.181483 2.699073 6.173160 8.086597 8.958124 8.373326 9.297579 6.828282 7.129906 10.113134 10.878272 12.107038 11.483276 10.753665 7.510665 6.116241 7.858665 5.007782 0.000000 5.560922 8.514755 5.101745 6.105267 6.212871 7.876958 9.301045 10.435853 6.885149 11.803057 8.047733 12.978897 8.075363 4.658769 3.443861 3.928456 2.174214 3.436912 1.095028 2.181020 5.410781 7.719438 9.385290 9.604277 10.301447 10.581340 7.355952 6.874085 11.832712 12.063744 13.932074 13.131018 12.915487 8.910894 7.177596 8.398977 2.511743 4.348738 0.000000 6.066576 9.480274 6.229500 4.812044 5.788034 8.311382 9.702334 10.659381 7.554950 12.011184 8.713326 13.059371 8.520635 5.434440 3.934034 3.446323 3.440640 2.173867 2.181053 1.094797 4.681896 7.827934 9.645286 10.259173 10.273514 10.933022 7.924591 7.896247 11.921452 12.480939 14.015141 13.318773 12.790039 9.115496 7.482380 9.024822 4.350733 2.514999 2.517019 0.000000 4.598031 7.307783 5.861760 0.994861 2.378727 5.295583 6.245471 6.559628 5.537623 7.731933 6.092266 8.400919 5.693967 4.886104 4.466435 3.257994 5.696061 3.740790 5.980478 5.150371 1.963375 4.257293 6.075897 7.242074 5.744120 7.036930 5.782299 6.491144 7.547864 8.562578 9.311859 8.812333 7.820217 5.571743 4.862911 6.622629 6.619718 3.317806 7.057186 5.774790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6106376 0.1449625 0.1296702</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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13861 NPrTT= 70626 LenC2= 11754 LenP2D= 36812.</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= 250 RedAO= T EigKep= 7.32D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 236 236 236 237 237 MxSgAt= 41 MxSgA2= 41.</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">-996.057318805438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.121884614913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064565809475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.974444385726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.147440229187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.341619627232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.367175241506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.442659813745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101040186513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.339654798826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103005014918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.544266044193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204611245366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559056134785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014790090592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559443290660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000387155875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559589481738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146191077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559619790103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030308365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559636402907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016612804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559522458143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113944763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559653554609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131096466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559659260311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005705702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559659345756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559659476390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559659479942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559659480659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559659480826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559659480841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-996.559659481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.929338472632e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.737604928728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.043572787537e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 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">-1.46027704e+00 -1.18426212e+00 1.44053909e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005867823 -0.017994600 0.008749921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053429846 0.010642601 -0.053609366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002442155 0.056155755 -0.039405504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006518337 -0.009941503 0.028147109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046518371 0.035505834 -0.034355257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002342092 -0.002080412 0.012193383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651643 -0.000864362 -0.002853174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618826 -0.001764074 -0.003359773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033323 -0.009279440 -0.007520083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834062 0.000700248 -0.000607071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045759563 -0.010131014 0.048918299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005728910 -0.001256276 0.001867951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010342316 0.018405316 0.005749437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005764316 -0.044263443 0.032169882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004836198 0.007130039 -0.008243897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005738067 0.002288172 0.003584947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631423 -0.000031240 -0.008101846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004278067 -0.001545699 0.012621470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008023641 -0.004491507 -0.008377556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007843329 -0.002388137 0.008313293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036907173 -0.026046832 0.020868458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006632043 -0.000860770 -0.012964244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120792 -0.001048183 0.001620112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001025243 0.000880126 0.001354293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488162 -0.001491544 0.001790780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255452 0.000069496 -0.000640843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005582929 0.004584310 -0.001516038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001497313 -0.000216794 -0.000437286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001435920 -0.001037522 0.000309228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000628382 0.000706250 -0.000697602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006102452 -0.002766133 0.002069203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000807967 0.006088240 -0.001904232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004586564 -0.000584460 0.005547242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000323948 -0.003228227 0.000941414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466420 -0.001804248 0.000247329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004101915 0.002659147 -0.003259004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000778197 0.000288972 -0.001373291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953045 0.000292280 -0.002041326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857836 -0.001020301 -0.001217547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002232048 -0.000576542 0.001317307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002413284 0.000316475 -0.005896117</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056155755</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015290614</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">-996.581735346049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581748913308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013567259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581748362571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000550738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581749000333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000637763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581749016895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581749022340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581749022742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581749022746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581749022781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-996.581749023</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.917907418124e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.671838390451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.011526607417e+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=500326632.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209132 IEndB=      209132 NGot=   939524096 MDV=   447103965</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103965 LenY=   447041024</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=  31375 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="250">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.825874 -18.809066 -18.782039 -18.766183 -18.741710 -10.055740 -10.037430 -9.976973 -9.955873 -9.953671 -9.952152 -9.936634 -9.936133 -9.934686 -9.934453 -9.908157 -9.897387 -9.889752 -9.889314 -9.880917 -9.879445 -1.032514 -1.012128 -0.950967 -0.937968 -0.935260 -0.812470 -0.742480 -0.725651 -0.718047 -0.701607 -0.662034 -0.652084 -0.627823 -0.604437 -0.576284 -0.564995 -0.547261 -0.521109 -0.512191 -0.493729 -0.473769 -0.462051 -0.440659 -0.436318 -0.427032 -0.422116 -0.420696 -0.410466 -0.405677 -0.404570 -0.400545 -0.386817 -0.373737 -0.371883 -0.364155 -0.358454 -0.355660 -0.352531 -0.344926 -0.342888 -0.337019 -0.333747 -0.322608 -0.307024 -0.302321 -0.296342 -0.291056 -0.288999 -0.286445 -0.278544 -0.276688 -0.261838 -0.257834 -0.253709 -0.248265 -0.230357 -0.187667 -0.109335 -0.076256 -0.051595 -0.037895 -0.019610 0.025378 0.046733 0.082338 0.083956 0.088058 0.090515 0.098278 0.103454 0.116738 0.118976 0.121078 0.127615 0.132951 0.135933 0.138239 0.145328 0.152069 0.155591 0.163286 0.173915 0.177572 0.179218 0.183047 0.189792 0.191787 0.194633 0.196316 0.205021 0.214199 0.217709 0.223088 0.225452 0.234795 0.239127 0.244008 0.245266 0.254355 0.259812 0.264591 0.269831 0.275102 0.280291 0.281842 0.286887 0.300935 0.302552 0.314214 0.318430 0.323202 0.326640 0.333111 0.346042 0.349723 0.351562 0.357949 0.361484 0.366290 0.372946 0.379816 0.383250 0.389180 0.394826 0.401510 0.413502 0.423542 0.425485 0.428460 0.433190 0.445765 0.449780 0.457418 0.471098 0.481146 0.482426 0.491318 0.504080 0.505435 0.518797 0.528458 0.539778 0.550723 0.565523 0.579278 0.583008 0.600810 0.615963 0.623693 0.634723 0.649093 0.655533 0.690672 0.698613 0.702607 0.735459 0.739958 0.757933 0.779409 0.791174 0.806915 0.822491 0.844244 0.859508 0.873410 0.881841 0.892691 0.904871 0.912220 0.922981 0.942617 0.951046 0.959405 0.975861 0.981057 0.994633 0.999623 1.010955 1.024107 1.030970 1.065192 1.079626 1.084845 1.093474 1.098366 1.115289 1.123645 1.136596 1.152936 1.162636 1.170335 1.175213 1.203089 1.211017 1.211870 1.226634 1.269267 1.278131 1.289377 1.323909 1.389883 1.449657 1.514787 1.586146 1.683368 1.711136 1.736822 1.815709 22.250215 22.435527 22.461375 22.522829 22.530974 22.551818 22.559440 22.579142 22.603439 22.643440 22.651704 22.654612 22.672682 22.678726 22.698143 22.757489 41.441873 41.508749 41.533771 41.569320 41.573706</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.116096 29.115321 29.116536 29.116589 29.116863 15.956357 15.955313 15.956821 15.958335 15.953304 15.952814 15.955653 15.954242 15.954302 15.955697 15.955931 15.957628 15.958175 15.958655 15.954216 15.957674 2.503296 2.489092 2.851755 2.638963 2.807253 1.532106 1.462772 1.625527 1.620905 1.456556 1.520052 1.512058 1.708194 1.601579 1.534587 1.674645 1.432042 1.415304 1.386438 1.545446 1.499052 1.579689 1.599498 1.659399 1.766902 1.105162 1.669700 1.539551 1.478790 1.554953 1.408102 1.357160 1.332577 1.467215 1.427359 1.698112 1.267355 1.368913 1.356279 1.532955 1.399756 1.396707 1.695173 1.553860 1.528885 1.752821 1.722160 1.877892 1.412086 1.556425 1.136725 1.698516 1.349360 2.007718 2.344469 2.315215 2.283790 1.870626 1.707376 2.046253 2.109458 1.944888 1.597114 2.182929 1.764029 1.429127 1.040625 1.279344 1.156827 1.255536 1.121698 1.260113 1.530915 1.295277 1.507894 1.502162 1.139885 1.221212 1.732904 1.781747 1.190578 1.159508 1.120917 1.282653 1.170620 1.296254 1.308791 1.450852 1.425860 1.372092 1.738532 1.285662 1.399202 1.398097 1.552567 1.326006 1.651897 1.379990 1.401888 1.598325 1.533692 1.684731 1.471937 1.700725 1.520311 1.820625 1.450236 1.574851 1.723991 1.679239 1.629130 1.486886 1.592928 1.610254 1.714949 1.683633 1.682832 1.895191 1.962161 1.688493 1.969140 1.799333 1.841145 1.892829 1.888327 2.057652 2.229426 2.166043 2.198766 2.184828 2.253579 2.231339 1.885531 2.462400 2.214171 1.971357 2.462919 2.103398 2.557105 1.936788 2.735379 2.289170 2.410303 1.999314 2.342023 2.170500 3.074818 2.345674 2.376746 2.200937 2.201295 2.353089 2.419065 2.193718 2.513128 2.601770 2.303243 2.457921 2.358248 2.710485 3.052139 2.625899 2.784951 2.981274 2.724841 2.765147 2.838624 2.901656 2.816420 2.865566 3.013278 2.924106 2.911415 2.975321 2.985662 3.008886 2.986171 2.908500 2.960720 2.582624 2.730243 2.857455 2.590280 2.803731 2.728581 2.703822 2.688779 2.639560 2.740061 2.823147 2.758891 2.727828 2.662209 2.846101 2.784645 2.799931 2.939363 2.851700 2.725696 2.858014 2.836097 2.924009 2.970316 4.769973 5.201925 5.154131 5.130330 5.353201 57.410622 57.412963 57.404978 57.402015 57.413248 57.404007 57.403655 57.401045 57.408224 57.382906 57.391575 57.395484 57.393010 57.382660 57.381594 57.383540 105.854164 105.847807 105.843671 105.843077 105.838061</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.917907418124D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8278.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 12:08:58 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">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="250">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">1.13241 0.85925 0.95176 0.89727 1.00774 1.17605 1.22979 0.20283 0.35833 0.43013 1.13254 0.85914 0.97701 0.86127 0.98248 1.33370 1.05083 0.34225 0.44907 0.22870 1.13254 0.85912 0.97606 0.87232 1.27333 1.06793 1.03009 0.41350 0.30874 0.28696 1.13236 0.85938 0.95313 0.89425 1.19408 1.24338 1.00804 0.42502 0.48218 0.23750 1.13252 0.85915 0.97189 0.87343 1.06287 1.03353 1.28193 0.25341 0.33053 0.45313 1.17430 0.81399 0.72541 0.59982 0.87187 0.85605 0.91037 0.04306 -0.00512 0.12945 1.17431 0.81417 0.72268 0.65590 0.84266 0.88608 0.92131 0.06644 0.18019 0.18557 1.17430 0.81423 0.72408 0.61916 0.86597 0.88930 0.89936 0.06183 0.15960 0.14507 1.17445 0.81405 0.74716 0.67101 0.67821 0.94751 0.94535 0.03916 0.18303 0.17204 1.17431 0.81428 0.72398 0.61217 0.85900 0.88614 0.90521 0.07438 0.14363 0.16272 1.17472 0.81381 0.79811 0.35854 0.67074 0.92208 0.82709 0.12490 0.05365 0.03780 1.17426 0.81436 0.72473 0.68597 0.89960 0.89832 0.90185 0.19636 0.19747 0.20520 1.17419 0.81425 0.72694 0.72739 0.92545 0.89349 0.92244 0.21198 0.17902 0.22293 1.17458 0.81378 0.80183 0.28329 0.87329 0.78153 0.80005 0.07794 0.10867 0.13122 1.17434 0.81378 0.75525 0.47438 0.90339 0.78066 0.91763 -0.05556 0.19264 -0.18525 1.17432 0.81385 0.75288 0.47544 0.90418 0.80992 0.89998 -0.07600 0.21258 -0.10828 1.17440 0.81399 0.75580 0.55936 0.90571 0.75140 0.95232 0.03724 0.22472 0.19364 1.17440 0.81399 0.75667 0.55867 0.90417 0.73675 0.96384 0.01763 0.21787 0.17509 1.17444 0.81412 0.75974 0.52628 0.92730 0.74074 0.92921 0.08280 0.22863 0.03272 1.17442 0.81414 0.75728 0.52770 0.93708 0.75248 0.91507 0.13433 0.23453 -0.02953 1.17463 0.81380 0.80476 0.26128 0.86036 0.75962 0.81948 0.14321 0.14391 0.10587 0.51072 0.22532 0.51366 0.29010 0.51034 0.25759 0.51309 0.30289 0.51404 0.27536 0.51502 0.26024 0.50708 0.22956 0.51407 0.29429 0.51371 0.28411 0.51129 0.27185 0.51066 0.27549 0.51098 0.28107 0.50351 0.26618 0.50173 0.22097 0.50646 0.24622 0.51189 0.22000 0.51114 0.21274 0.51430 0.24360 0.51438 0.24465 0.47192 0.14173</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.245550 -0.216989 -0.220601 -0.429321 -0.252402 -0.119205 -0.449311 -0.352913 -0.371988 -0.355805 0.218562 -0.698131 -0.798089 0.153836 0.228743 0.141139 -0.368561 -0.319097 -0.215961 -0.217506 0.113087 0.263963 0.196234 0.232070 0.184024 0.210604 0.224737 0.263368 0.191648 0.202182 0.216861 0.213848 0.207946 0.230314 0.277302 0.247325 0.268107 0.276115 0.242103 0.240963 0.386349</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10855466e+00 -9.27485714e-01 1.67588170e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8177 -2.3574 4.2597</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6251</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.8442 -126.7944 -123.5046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5570 8.3260 7.4147</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.2036 -8.7467 -5.4569 -0.5570 8.3260 7.4147</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-240.6433 83.1857 37.4471 -27.1918 -14.3864 -1.3012 -80.6952 2.1375 -10.9198 3.7548</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8314.7571 -845.6346 -1426.8677 -314.2464 0.4709 -464.4711 65.9257 -3.1202 113.9586 -1681.0612 -1779.7629 -430.9252 59.0617 -10.4726 -173.8759</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">-996.581749</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.691E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.205E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.5600001,-6.5029633,-4.0570368,-0.414119,6.1901737,5.5126112</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H20O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1085547 -0.9274857 1.6758817</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="-0.12125748"
                        y3="-1.34225024"
                        z3="-0.57954477">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026400 -0.000005424 0.000020099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015238 0.000000337 0.000037354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009323 -0.000011592 0.000016032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000214 -0.000010460 -0.000012288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011715 -0.000014094 -0.000009343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010310 -0.000012132 0.000008076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026798 -0.000029984 -0.000001232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016264 0.000014574 -0.000003065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017034 0.000021356 0.000018321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007000 -0.000001744 -0.000003231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025996 0.000021869 -0.000056006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001896 -0.000000499 -0.000000769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008967 0.000008475 -0.000006773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000029947 0.000017321 -0.000037311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000449 0.000003814 -0.000011329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007371 -0.000015855 -0.000005334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000414 0.000001524 -0.000001951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012607 0.000006218 0.000011704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002304 0.000001552 0.000004388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000595 -0.000003065 -0.000004721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013104 0.000017760 0.000017894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004613 0.000005758 0.000003689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004690 0.000004360 0.000002205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009886 0.000011866 0.000001420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003060 -0.000001301 -0.000000193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001175 -0.000001214 -0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001526 -0.000005293 -0.000009520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008425 -0.000007023 -0.000005427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000609 0.000000239 -0.000000367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000704 0.000002297 -0.000000953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000625 0.000001323 -0.000002556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000757 0.000002273 0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000760 -0.000000290 -0.000000667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000013143 -0.000017463 0.000011719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007687 0.000009071 0.000010530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001094 -0.000001965 0.000001523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000395 0.000000100 0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001798 -0.000006739 0.000001682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000812 -0.000001413 0.000001546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000014 -0.000001519 0.000000434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000185 -0.000003021 0.000003244</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.62744184"
                        y3="1.15086173"
                        z3="-2.23832771"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.7102686"
                        y3="0.44951526"
                        z3="-1.95721111"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.84992142"
                        y3="-0.75244387"
                        z3="3.19607533"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.53386082"
                        y3="0.41627048"
                        z3="1.68878198"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1554087"
                        y3="-0.27782009"
                        z3="-0.32986664"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.6164565"
                        y3="-0.81044118"
                        z3="-0.2240625"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.55498908"
                        y3="0.10229543"
                        z3="0.59661276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.28517146"
                        y3="-1.30713247"
                        z3="-1.09148705"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.97030887"
                        y3="-0.4971164"
                        z3="0.7608338"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16378623"
                        y3="1.08289915"
                        z3="-1.06838468"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.9168198"
                        y3="0.41295289"
                        z3="1.57274461"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.65427785"
                        y3="2.29474063"
                        z3="-0.31421426"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.99934581"
                        y3="-0.38154815"
                        z3="-1.06532862"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37117299"
                        y3="-0.55151204"
                        z3="-0.47151688"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.63043157"
                        y3="-0.60178856"
                        z3="0.92930471"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.44419573"
                        y3="-0.69807289"
                        z3="-1.38147624"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.94808406"
                        y3="-0.85646463"
                        z3="1.38912162"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.75496216"
                        y3="-0.93868417"
                        z3="-0.91502712"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.00501733"
                        y3="-1.03316508"
                        z3="0.47308095"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.56416256"
                        y3="-0.26423736"
                        z3="1.9132523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.73386072"
                        y3="-0.15220988"
                        z3="0.68448766"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.59033238"
                        y3="-1.81638469"
                        z3="0.24339561"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.02168735"
                        y3="-0.93031949"
                        z3="-1.24841166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.11506237"
                        y3="0.28275399"
                        z3="1.60019167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.64055364"
                        y3="1.0919358"
                        z3="0.10374338"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.63273007"
                        y3="-2.33519441"
                        z3="-0.90129858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.27838711"
                        y3="-1.09294693"
                        z3="-2.17550274"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.89291116"
                        y3="-1.48764399"
                        z3="1.25461897"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.40355088"
                        y3="-0.68198431"
                        z3="-0.24292503"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.92104393"
                        y3="-0.03743926"
                        z3="1.67638611"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.03712498"
                        y3="1.39694311"
                        z3="1.08171575"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.51996543"
                        y3="0.5922384"
                        z3="2.59006193"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.30327602"
                        y3="2.48359218"
                        z3="0.56434544"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.64190268"
                        y3="2.09769533"
                        z3="0.08118925"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.64657451"
                        y3="3.18229528"
                        z3="-0.96524506"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.23902012"
                        y3="-0.63104013"
                        z3="-2.45446699"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.12978876"
                        y3="-0.89395398"
                        z3="2.46643592"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.57409768"
                        y3="-1.05560347"
                        z3="-1.63226714"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.0184448"
                        y3="-1.22661367"
                        z3="0.83931019"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.13129367"
                        y3="-0.45908035"
                        z3="3.81837784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12,18H,3-4,7,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,8,20,19,7,18,17,9,11,6,16,15,21,14,2,4,5,3,1/CRV:5.3,6.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s6;s10;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s4;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186449</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-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20O5)]</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="-0.12126"
                        y3="-1.34225"
                        z3="-0.57955"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.62744"
                        y3="1.15086"
                        z3="-2.23833"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.71027"
                        y3="0.44952"
                        z3="-1.95721"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.84992"
                        y3="-0.75244"
                        z3="3.19607"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.53386"
                        y3="0.41627"
                        z3="1.68878"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.15541"
                        y3="-0.27782"
                        z3="-0.32987"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.61646"
                        y3="-0.81044"
                        z3="-0.22406"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.55499"
                        y3="0.1023"
                        z3="0.59661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.28517"
                        y3="-1.30713"
                        z3="-1.09149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.97031"
                        y3="-0.49712"
                        z3="0.76083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16379"
                        y3="1.0829"
                        z3="-1.06839"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.91682"
                        y3="0.41295"
                        z3="1.57275"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.65428"
                        y3="2.29474"
                        z3="-0.31421"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.99935"
                        y3="-0.38155"
                        z3="-1.06533"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37117"
                        y3="-0.55151"
                        z3="-0.47152"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.63043"
                        y3="-0.60179"
                        z3="0.92931"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.4442"
                        y3="-0.69807"
                        z3="-1.38148"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.94808"
                        y3="-0.85647"
                        z3="1.38912"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.75496"
                        y3="-0.93868"
                        z3="-0.91503"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.00502"
                        y3="-1.03317"
                        z3="0.47308"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.56416"
                        y3="-0.26424"
                        z3="1.91325"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.73386"
                        y3="-0.15221"
                        z3="0.68449"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.59033"
                        y3="-1.81639"
                        z3="0.2434"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.02169"
                        y3="-0.93032"
                        z3="-1.24841"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.11506"
                        y3="0.28275"
                        z3="1.60019"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.64055"
                        y3="1.09194"
                        z3="0.10374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.63273"
                        y3="-2.33519"
                        z3="-0.9013"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.27839"
                        y3="-1.09295"
                        z3="-2.1755"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.89291"
                        y3="-1.48764"
                        z3="1.25462"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.40355"
                        y3="-0.68198"
                        z3="-0.24293"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.92104"
                        y3="-0.03744"
                        z3="1.67639"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.03712"
                        y3="1.39694"
                        z3="1.08172"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.51997"
                        y3="0.59224"
                        z3="2.59006"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.30328"
                        y3="2.48359"
                        z3="0.56435"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.6419"
                        y3="2.09769"
                        z3="0.08119"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.64658"
                        y3="3.18229"
                        z3="-0.96525"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.23902"
                        y3="-0.63104"
                        z3="-2.45447"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.12979"
                        y3="-0.89395"
                        z3="2.46644"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.5741"
                        y3="-1.0556"
                        z3="-1.63227"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.01844"
                        y3="-1.22661"
                        z3="0.83931"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.13129"
                        y3="-0.45908"
                        z3="3.81838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C 16 H 20 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12,18H,3-4,7,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,8,20,19,7,18,17,9,11,6,16,15,21,14,2,4,5,3,1/CRV:5.3,6.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s6;s10;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s4;/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-1984.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=000186449-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">000186449</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000177 0.000042 0.125875 0.026899</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.251586e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1671.9393247382</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-0.121257"
                                 y3="-1.34225"
                                 z3="-0.579545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.627442"
                                 y3="1.150862"
                                 z3="-2.238328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.710269"
                                 y3="0.449515"
                                 z3="-1.957211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.849921"
                                 y3="-0.752444"
                                 z3="3.196075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.533861"
                                 y3="0.41627"
                                 z3="1.688782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.155409"
                                 y3="-0.27782"
                                 z3="-0.329867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.616456"
                                 y3="-0.810441"
                                 z3="-0.224063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.554989"
                                 y3="0.102295"
                                 z3="0.596613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.285171"
                                 y3="-1.307132"
                                 z3="-1.091487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.970309"
                                 y3="-0.497116"
                                 z3="0.760834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.163786"
                                 y3="1.082899"
                                 z3="-1.068385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.91682"
                                 y3="0.412953"
                                 z3="1.572745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.654278"
                                 y3="2.294741"
                                 z3="-0.314214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.999346"
                                 y3="-0.381548"
                                 z3="-1.065329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.371173"
                                 y3="-0.551512"
                                 z3="-0.471517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.630432"
                                 y3="-0.601789"
                                 z3="0.929305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.444196"
                                 y3="-0.698073"
                                 z3="-1.381476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.948084"
                                 y3="-0.856465"
                                 z3="1.389122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.754962"
                                 y3="-0.938684"
                                 z3="-0.915027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.005017"
                                 y3="-1.033165"
                                 z3="0.473081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.564163"
                                 y3="-0.264237"
                                 z3="1.913252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.733861"
                                 y3="-0.15221"
                                 z3="0.684488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.590332"
                                 y3="-1.816385"
                                 z3="0.243396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.021687"
                                 y3="-0.930319"
                                 z3="-1.248412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.115062"
                                 y3="0.282754"
                                 z3="1.600192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.640554"
                                 y3="1.091936"
                                 z3="0.103743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.63273"
                                 y3="-2.335194"
                                 z3="-0.901299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.278387"
                                 y3="-1.092947"
                                 z3="-2.175503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.892911"
                                 y3="-1.487644"
                                 z3="1.254619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.403551"
                                 y3="-0.681984"
                                 z3="-0.242925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.921044"
                                 y3="-0.037439"
                                 z3="1.676386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.037125"
                                 y3="1.396943"
                                 z3="1.081716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.519965"
                                 y3="0.592238"
                                 z3="2.590062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.303276"
                                 y3="2.483592"
                                 z3="0.564345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.641903"
                                 y3="2.097695"
                                 z3="0.081189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.646575"
                                 y3="3.182295"
                                 z3="-0.965245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.23902"
                                 y3="-0.63104"
                                 z3="-2.454467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.129789"
                                 y3="-0.893954"
                                 z3="2.466436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.574098"
                                 y3="-1.055603"
                                 z3="-1.632267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.018445"
                                 y3="-1.226614"
                                 z3="0.83931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.131294"
                                 y3="-0.45908"
                                 z3="3.818378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12,18H,3-4,7,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,8,20,19,7,18,17,9,11,6,16,15,21,14,2,4,5,3,1/CRV:5.3,6.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s6;s10;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.064790 0.000000 2.335663 3.422167 0.000000 4.194217 7.293976 5.412935 0.000000 2.899645 5.094669 3.650410 2.317291 0.000000 2.525581 2.430261 3.374815 5.357257 3.433494 0.000000 3.792056 2.980289 4.828234 6.448410 4.731694 1.558698 0.000000 5.033620 3.584944 5.862211 6.964959 5.214193 2.600161 1.545134 0.000000 1.497116 3.026329 2.795902 5.340381 3.742845 1.548180 2.536536 3.940543 0.000000 6.294287 4.783886 7.274201 8.194607 6.633219 3.973812 2.570762 1.545766 5.102719 0.000000 3.367749 1.260303 3.074310 6.137096 3.914545 1.548236 2.531376 3.074354 2.546516 4.509114 0.000000 7.566216 5.785115 8.404428 8.991613 7.451585 5.173793 3.951913 2.574410 6.463149 1.543797 5.478661 0.000000 4.055937 2.440845 3.419851 5.821244 3.511210 2.620963 3.674292 3.748406 3.703226 5.251506 1.515564 5.898821 0.000000 1.389235 4.108260 1.252871 4.361262 2.904878 3.241010 4.711402 5.817800 2.465037 7.205853 3.485688 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20O5</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="0.609162"
                                 y3="-0.493842"
                                 z3="-1.18478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.392668"
                                 y3="-2.460127"
                                 z3="0.724475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.001144"
                                 y3="-2.122897"
                                 z3="0.442441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.248928"
                                 y3="3.13509"
                                 z3="0.131835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.816896"
                                 y3="1.491686"
                                 z3="0.918186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.772114"
                                 y3="-0.371634"
                                 z3="-0.352224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.165645"
                                 y3="-0.17168"
                                 z3="-1.021275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.202201"
                                 y3="0.520512"
                                 z3="-0.108114">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.790744"
                                 y3="-0.987714"
                                 z3="-1.378977">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a10"
                                 x3="-5.5431"
                                 y3="0.787326"
                                 z3="-0.829358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.928386"
                                 y3="-1.29856"
                                 z3="0.877988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.58726"
                                 y3="1.47133"
                                 z3="0.079034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.558646"
                                 y3="-0.733586"
                                 z3="2.234834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.377281"
                                 y3="-1.124173"
                                 z3="-0.213878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.75743"
                                 y3="-0.529404"
                                 z3="-0.144233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.015816"
                                 y3="0.860635"
                                 z3="0.037626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.843218"
                                 y3="-1.422164"
                                 z3="-0.302123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.351955"
                                 y3="1.335724"
                                 z3="-0.001383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.170934"
                                 y3="-0.942454"
                                 z3="-0.327099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.425106"
                                 y3="0.441498"
                                 z3="-0.19156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.915361"
                                 y3="1.798964"
                                 z3="0.39478">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-1.370553"
                                 y3="0.608591"
                                 z3="-0.035516">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.030037"
                                 y3="0.43564"
                                 z3="-1.939913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-3.551588"
                                 y3="-1.162827"
                                 z3="-1.331999">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.788403"
                                 y3="1.48193"
                                 z3="0.262989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.394994"
                                 y3="-0.10885"
                                 z3="0.784279">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-1.023119"
                                 y3="-0.646838"
                                 z3="-2.400586">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.803945"
                                 y3="-2.091288"
                                 z3="-1.324547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.358329"
                                 y3="1.417824"
                                 z3="-1.723389">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.949766"
                                 y3="-0.173719"
                                 z3="-1.204088">
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-7.535861"
                                 y3="1.65152"
                                 z3="-0.459249">
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                                 id="a33"
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                           </atom>
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                                 id="a34"
                                 x3="-2.227582"
                                 y3="0.116655"
                                 z3="2.476379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.532061"
                                 y3="-0.326695"
                                 z3="2.209609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.646906"
                                 y3="-1.505891"
                                 z3="3.014198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.635596"
                                 y3="-2.490927"
                                 z3="-0.4141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.532967"
                                 y3="2.404799"
                                 z3="0.137691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.00045"
                                 y3="-1.645599"
                                 z3="-0.455852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.452441"
                                 y3="0.818991"
                                 z3="-0.217355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.500117"
                                 y3="3.717577"
                                 z3="0.4314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20O5/c1-3-4-7-12(11(2)17)10-21-16(20)14-9-6-5-8-13(14)15(18)19/h5-6,8-9,12,18H,3-4,7,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,8,20,19,7,18,17,9,11,6,16,15,21,14,2,4,5,3,1/CRV:5.3,6.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s6;s10;s11;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6106376 0.1449625 0.1296702</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= 13861 NPrTT= 70626 LenC2= 11754 LenP2D= 36812.</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= 250 RedAO= T EigKep= 7.32D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41.</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">-996.080363719801</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.121187266093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040823546292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-993.904275091876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.216912174217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.317553968054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.413278876177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.430643851007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113089882954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.350796400245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079847450762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.559428341437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208631941191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.580566152021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021137810584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581172903110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000606751089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581520396431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347493321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581567939030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047542599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581658442538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090503508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581299948147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000358494391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581688673540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388725393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581710669875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021996335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581711177349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000507474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581711400623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581711412180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581711413544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581711413882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581711413961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.581711413953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-996.581711414</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.917909416577e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.671838646026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.011526668216e+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=500327048.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209548 IEndB=      209548 NGot=   939524096 MDV=   447103549</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103549 LenY=   447040608</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=  31375 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523432 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=500129639.</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= 31375 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.84D+02 9.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.57D+02 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.80D-01 9.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.16D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 5.22D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.86D-12 2.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.35D-15 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 580 with 126 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 190.30 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">255.378 -3.486 186.342 -5.114 3.138 129.178</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">398.634 15.342 386.649 -20.474 -7.250 220.075</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">PT3661.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 12:24:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.82587 -18.80906 -18.78202 -18.76620 -18.74171 -10.05574 -10.03743 -9.97698 -9.95587 -9.95367 -9.95215 -9.93663 -9.93613 -9.93468 -9.93445 -9.90815 -9.89739 -9.88975 -9.88931 -9.88092 -9.87944 -1.03251 -1.01213 -0.95096 -0.93797 -0.93526 -0.81246 -0.74248 -0.72565 -0.71805 -0.70161 -0.66203 -0.65208 -0.62782 -0.60444 -0.57628 -0.56499 -0.54726 -0.52111 -0.51219 -0.49373 -0.47377 -0.46205 -0.44066 -0.43632 -0.42703 -0.42212 -0.42070 -0.41047 -0.40568 -0.40457 -0.40055 -0.38682 -0.37373 -0.37188 -0.36416 -0.35845 -0.35566 -0.35253 -0.34492 -0.34289 -0.33702 -0.33375 -0.32261 -0.30703 -0.30232 -0.29634 -0.29106 -0.28900 -0.28644 -0.27854 -0.27669 -0.26184 -0.25783 -0.25371 -0.24826 -0.23037 -0.18767</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.10933 -0.07625 -0.05160 -0.03789 -0.01961 0.02538 0.04674 0.08234 0.08396 0.08806 0.09052 0.09829 0.10346 0.11674 0.11898 0.12108 0.12762 0.13295 0.13594 0.13824 0.14533 0.15207 0.15559 0.16329 0.17392 0.17758 0.17921 0.18305 0.18979 0.19178 0.19462 0.19631 0.20502 0.21419 0.21771 0.22308 0.22544 0.23480 0.23912 0.24400 0.24525 0.25432 0.25981 0.26456 0.26983 0.27509 0.28029 0.28181 0.28685 0.30094 0.30257 0.31422 0.31843 0.32321 0.32664 0.33312 0.34600 0.34973 0.35159 0.35795 0.36149 0.36630 0.37294 0.37981 0.38325 0.38917 0.39482 0.40153 0.41350 0.42353 0.42548 0.42848 0.43318 0.44576 0.44978 0.45740 0.47109 0.48112 0.48244 0.49133 0.50407 0.50540 0.51882 0.52845 0.53978 0.55073 0.56553 0.57927 0.58302 0.60081 0.61598 0.62370 0.63473 0.64908 0.65553 0.69067 0.69859 0.70260 0.73546 0.74000 0.75792 0.77940 0.79117 0.80693 0.82243 0.84423 0.85951 0.87340 0.88184 0.89268 0.90487 0.91221 0.92298 0.94261 0.95105 0.95942 0.97586 0.98105 0.99463 0.99962 1.01097 1.02410 1.03096 1.06521 1.07960 1.08484 1.09348 1.09836 1.11529 1.12365 1.13660 1.15292 1.16265 1.17032 1.17520 1.20308 1.21102 1.21186 1.22664 1.26927 1.27813 1.28941 1.32391 1.38988 1.44967 1.51479 1.58611 1.68336 1.71113 1.73681 1.81573 22.25022 22.43553 22.46138 22.52283 22.53097 22.55182 22.55944 22.57914 22.60344 22.64344 22.65171 22.65461 22.67268 22.67873 22.69815 22.75749 41.44188 41.50875 41.53377 41.56932 41.57371</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.245558 -0.216953 -0.220555 -0.429280 -0.252373 -0.118960 -0.449421 -0.352779 -0.371901 -0.355834 0.218414 -0.698020 -0.798086 0.153762 0.228696 0.141029 -0.368541 -0.318806 -0.215953 -0.217577 0.113045 0.263866 0.196225 0.232094 0.183972 0.210561 0.224727 0.263360 0.191642 0.202175 0.216839 0.213819 0.207914 0.230313 0.277294 0.247333 0.268061 0.276016 0.242087 0.240993 0.386363</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.245558 -0.216953 -0.220555 -0.042917 -0.252373 0.144906 -0.021102 0.041754 0.116185 0.037984 0.218414 -0.059449 -0.043146 0.153762 0.228696 0.141029 -0.100481 -0.042790 0.026134 0.023416 0.113045</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.19843531e+00 1.77800964e+00 -5.47578860e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55378441e+02 -3.48639766e+00 1.86342457e+02 -5.11435114e+00 3.13758423e+00 1.29178362e+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">-12.9450 -4.2578 -0.0007 -0.0003 0.0003 3.9262 18.0466 20.2825 33.4873</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">17.2643 20.2219 33.4382 49.4641 54.9009 69.8117 74.7090 90.6524 95.6528 106.0332 124.8916 132.8629 142.8650 155.2490 180.0302 210.6465 224.2288 227.6786 249.9229 263.3519 302.6844 334.5786 352.9064 379.0174 393.6229 407.1990 438.7995 472.7066 519.3246 550.1278 585.4620 591.9618 598.3422 612.8168 649.9828 679.3316 706.4824 715.1734 731.2908 744.6727 774.9769 791.5738 792.3932 812.6386 880.8583 896.1454 907.4525 920.2589 950.0628 977.3156 979.7326 1000.4263 1005.0794 1006.9917 1026.9131 1030.7646 1037.1388 1065.5744 1077.1722 1089.6540 1110.5368 1115.2395 1118.9331 1162.8710 1176.2860 1179.7885 1210.0296 1229.2129 1238.7810 1253.3305 1274.4949 1281.1925 1291.3384 1294.8082 1320.3468 1326.8712 1348.4683 1350.5598 1362.9691 1372.1207 1382.3833 1388.8480 1429.2099 1440.7396 1448.1086 1451.9921 1459.5906 1466.5212 1475.6521 1475.9949 1478.6058 1486.6604 1578.3927 1602.9025 1620.9150 1632.7949 1637.9209 2956.2135 2965.2736 2971.1909 2972.7883 2977.8679 2999.2317 3018.1757 3023.1485 3030.4511 3046.3378 3065.8312 3069.3937 3072.2671 3105.5168 3125.8417 3141.0149 3155.5527 3169.2621 3182.7009 3528.3616</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.8957 4.8339 6.1177 3.2055 3.0366 2.4411 4.9690 3.7841 4.8462 5.5494 2.7299 1.2243 4.1870 4.0479 4.7786 1.9507 1.8942 2.8165 3.7887 4.5558 3.1490 6.9022 4.9758 4.5448 3.6492 3.2729 3.2968 3.9391 5.1254 4.3833 3.2631 1.4313 3.2247 2.7006 5.3680 4.9170 3.7860 1.9802 1.8229 1.8413 3.0902 2.1186 2.7044 1.6530 2.7268 2.0117 1.8609 1.3818 1.9277 1.4375 2.4384 1.6117 2.6040 1.8315 2.6508 3.2775 2.9543 3.0694 2.5161 2.3189 1.8430 1.8415 2.4550 1.7555 2.2255 1.0679 1.4581 1.2509 2.8811 1.2206 1.2787 1.5530 1.0713 1.1974 2.6472 1.3605 1.5249 1.4541 1.3120 1.3013 10.9296 1.2152 2.1821 1.0704 1.0573 1.0927 1.1014 1.0707 1.0484 1.0666 2.5911 1.0823 7.1790 6.2664 10.3857 7.6184 8.2790 1.0589 1.0596 1.0594 1.0375 1.0393 1.0963 1.0951 1.0663 1.0874 1.0998 1.0919 1.1006 1.0994 1.1076 1.1015 1.0865 1.0913 1.0967 1.0979 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0009 0.0012 0.0040 0.0046 0.0054 0.0070 0.0163 0.0183 0.0261 0.0368 0.0251 0.0127 0.0504 0.0575 0.0913 0.0510 0.0561 0.0860 0.1394 0.1862 0.1700 0.4552 0.3651 0.3847 0.3331 0.3197 0.3740 0.5186 0.8144 0.7816 0.6590 0.2955 0.6802 0.5976 1.3362 1.3369 1.1133 0.5967 0.5744 0.6016 1.0935 0.7821 1.0004 0.6432 1.2466 0.9518 0.9029 0.6895 1.0252 0.8089 1.3790 0.9504 1.5498 1.0942 1.6470 2.0517 1.8723 2.0534 1.7201 1.6222 1.3392 1.3495 1.8110 1.3987 1.8143 0.8758 1.2579 1.1136 2.6050 1.1297 1.2238 1.5020 1.0526 1.1828 2.7190 1.4112 1.6337 1.5627 1.4361 1.4435 12.3059 1.3811 2.6262 1.3090 1.3063 1.3573 1.3825 1.3567 1.3451 1.3690 3.3377 1.4093 10.5376 9.4860 16.0770 11.9667 13.0861 5.4522 5.4892 5.5103 5.4022 5.4299 5.8102 5.8773 5.7417 5.8838 6.0131 6.0467 6.1095 6.1139 6.2936 6.3413 6.3157 6.4022 6.4900 6.5527 7.8058</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.3299 0.3874 0.6042 0.0953 0.3370 0.6168 7.6812 3.7105 0.2484 1.5028 0.5528 0.6336 1.3426 0.6871 2.5333 0.2788 2.5144 0.7331 5.7919 1.5946 6.8675 3.2696 5.3634 8.5273 7.7112 7.0542 6.4027 1.8211 13.5674 9.2778 6.3338 76.9344 45.1291 3.5608 9.1342 11.9752 93.8230 5.5416 2.9719 6.2277 26.6094 15.8828 15.9703 0.8576 23.4609 4.9027 4.6399 0.9783 1.4146 6.7203 5.4428 3.1434 141.8858 73.9226 43.1278 38.0386 28.5298 142.6820 13.9932 29.3725 56.5505 1.5132 7.1550 70.5602 41.6597 0.0856 0.6803 27.4375 196.1218 10.4792 6.6999 39.7202 1.4226 12.1652 80.5524 8.4909 10.6487 1.8602 3.5491 70.5204 10.9087 9.8313 6.6075 19.7128 10.1432 4.4491 20.9896 0.9439 12.7107 3.9347 19.0771 16.0386 28.0580 22.7015 127.8183 289.9259 128.1715 4.4884 1.5492 99.7951 31.3707 6.9290 2.9643 2.4414 19.3253 16.7955 39.1030 6.7546 83.0452 55.0022 10.1616 12.4373 2.0165 8.3486 10.4363 10.1573 43.6399</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.00 -0.10 0.00 -0.02 -0.05 0.07 0.04 0.03 0.13 -0.05 0.00 0.20 -0.03 -0.10 0.04 0.01 -0.08 0.02 0.02 -0.06 0.00 0.04 0.03 -0.04 0.00 -0.14 0.05 0.07 0.08 -0.07 -0.03 -0.04 0.04 0.10 0.19 -0.13 -0.08 0.00 0.04 0.01 -0.01 0.04 0.01 0.01 -0.03 -0.02 0.01 0.00 0.02 0.05 -0.12 -0.03 0.05 -0.05 0.01 0.09 -0.18 -0.02 0.09 -0.15 -0.03 -0.03 0.08 0.03 -0.08 -0.01 0.05 -0.10 -0.03 -0.02 -0.05 0.04 0.09 0.02 -0.07 -0.01 0.08 -0.02 -0.01 -0.21 0.03 0.02 -0.14 0.12 0.12 0.02 -0.10 0.02 0.08 -0.03 0.12 0.22 -0.15 0.04 0.25 -0.10 0.15 0.18 -0.17 -0.04 0.05 -0.04 -0.05 -0.06 0.07 -0.16 0.04 0.07 0.05 0.05 -0.15 -0.06 0.05 -0.02 0.02 0.11 -0.26 -0.03 0.12 -0.19 -0.07 -0.04 0.24 -0.01 0.05 0.03 0.01 0.10 0.08 -0.01 0.03 0.00 0.12 0.00 0.18 0.08 0.00 0.08 -0.03 0.07 0.00 -0.03 -0.01 -0.02 -0.08 -0.03 -0.06 -0.01 0.05 0.02 -0.09 -0.16 -0.07 -0.01 0.11 0.03 -0.14 -0.18 -0.10 0.00 0.17 0.01 -0.01 0.03 0.01 0.01 0.00 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                        <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">292.13107</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.025</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
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               <property>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6249</scalar>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">137.1833 73.9152 6.4472 38.6270 4.2532 -12.4923 -24.1050 -2.6779 -6.7448 6.9293</array>
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