<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="0.6538"
                        y3="-3.0283"
                        z3="-1.0768"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.2528"
                        y3="-0.2493"
                        z3="2.0743"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.9749"
                        y3="-1.8055"
                        z3="-2.1005"/>
                  <atom elementType="O" id="a4" x3="4.1131" y3="1.6159" z3="1.4909"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.3739"
                        y3="0.3065"
                        z3="-0.3468"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2215"
                        y3="-0.8814"
                        z3="-0.2009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0096"
                        y3="-1.4908"
                        z3="1.1985"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7255"
                        y3="-0.5665"
                        z3="-0.3416"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6605"
                        y3="0.3472"
                        z3="-0.3953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4577"
                        y3="-1.7174"
                        z3="1.5186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8192"
                        y3="0.5533"
                        z3="0.3783"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2476"
                        y3="-0.4408"
                        z3="1.3955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1196"
                        y3="-1.9267"
                        z3="-1.2362"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1876"
                        y3="0.4685"
                        z3="0.6653"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.3600"
                        y3="1.2986"
                        z3="-1.3886"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6164"
                        y3="1.6926"
                        z3="0.1893"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.1570"
                        y3="2.4298"
                        z3="-1.5770"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2805"
                        y3="2.6296"
                        z3="-0.7841"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6613"
                        y3="0.7646"
                        z3="0.5373"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3725"
                        y3="-0.8241"
                        z3="1.9869"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5540"
                        y3="-2.4351"
                        z3="1.3221"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3229"
                        y3="-1.4769"
                        z3="-0.1894"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9737"
                        y3="-0.2461"
                        z3="-1.3616"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.5459"
                        y3="-2.0772"
                        z3="2.5501"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9048"
                        y3="-2.4687"
                        z3="0.8593"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.6609"
                        y3="1.4196"
                        z3="0.5459"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.0642"
                        y3="0.1209"
                        z3="1.6936"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.4975"
                        y3="1.1740"
                        z3="-2.0438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5095"
                        y3="1.8626"
                        z3="0.7850"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.8999"
                        y3="3.1514"
                        z3="-2.3469"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.9012"
                        y3="3.5085"
                        z3="-0.9307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4460"
                        y3="-3.7208"
                        z3="-1.7398"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0695"
                        y3="1.8079"
                        z3="1.3871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C14H14O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</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/C14H14O5/c15-11-5-7-14(13(18)19,8-6-12(16)17)10-4-2-1-3-9(10)11/h1-4,16,18H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,10,14,7,8,11,9,12,19,13,6,2,4,5,1,3/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1,19.1/rA:33OO1O1OO1CCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s9;s2s10s11;s1s3s6;s8;s9;s11;s15;s16s17;s4s5s14;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s18;s1;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-776.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=000226654.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000226654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">13 32 12 13 19 33 19 7 8 9 13 10 20 21 14 22 23 11 15 12 24 25 12 16 19 26 27 17 28 18 29 18 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3554 0.981 1.228 1.222 1.3558 0.981 1.2245 1.541 1.543 1.5249 1.5102 1.5188 1.0944 1.097 1.5161 1.0995 1.0976 1.4084 1.4079 1.5063 1.096 1.095 1.4854 1.4033 1.5086 1.0937 1.0925 1.3965 1.0863 1.3922 1.0869 1.3896 1.0861 1.0859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">13 19 7 7 7 8 8 9 6 6 6 10 10 20 6 6 6 14 14 22 6 6 11 7 7 7 12 12 24 9 9 12 2 2 10 1 1 3 8 8 8 19 19 26 9 9 17 11 11 18 15 15 18 16 16 17 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">32 33 8 9 13 9 13 13 10 20 21 20 21 21 14 22 23 22 23 23 11 15 15 12 24 25 24 25 25 12 16 16 10 11 11 3 6 6 19 26 27 26 27 27 17 28 28 18 29 29 18 30 30 17 31 31 5 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">111.9251 111.9225 107.3101 110.7855 108.5277 112.8132 107.3906 109.8545 112.5347 111.5733 111.9937 105.0349 109.1029 106.1807 112.0762 110.3646 111.3908 107.9219 110.4254 104.329 121.5846 120.7284 117.6617 111.2818 108.9702 111.7114 108.2368 108.5527 107.9727 121.03 120.811 118.1465 121.083 120.6815 118.1594 124.276 110.6735 125.0504 112.048 111.9848 111.931 106.8867 104.635 108.9685 121.3823 121.0978 117.5177 120.2325 121.3293 118.4355 120.0606 119.9147 120.0242 119.8186 120.0792 120.0986 123.2862 112.898 123.8034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">32 32 33 33 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 8 8 13 13 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 15 15 6 6 11 11 7 7 24 24 25 25 9 9 16 16 9 9 12 12 8 8 26 26 27 27 9 9 28 28 11 11 29 29 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">13 13 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 6 5 14 10 20 21 10 20 21 10 20 21 14 22 23 14 22 23 14 22 23 11 15 11 15 11 15 1 3 1 3 1 3 12 24 25 12 24 25 12 24 25 19 26 27 19 26 27 19 26 27 12 16 12 16 17 28 17 28 2 11 2 11 2 11 2 10 2 10 18 29 18 29 4 5 4 5 4 5 18 30 18 30 17 31 17 31 16 31 16 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">0.0095 179.8905 -0.4721 -179.2316 174.1852 56.4061 -62.4673 50.6332 -67.1458 173.9807 -70.0535 172.1675 53.294 -62.8974 57.4174 172.8164 59.4021 179.7168 -64.8842 -179.4099 -59.0951 56.3039 -21.7069 160.1663 -142.0335 39.8398 98.1892 -79.9376 -58.6196 121.2602 57.0896 -123.0306 -179.8807 -0.0008 -56.3926 -175.6695 65.1165 65.1846 -54.0924 -173.3063 178.662 59.3851 -59.8289 179.365 -60.5369 62.1762 57.64 177.7381 -59.5488 -55.8132 64.2849 -173.0021 -1.5599 179.7491 176.6221 -2.0689 -179.8896 0.6765 1.912 -177.5219 -150.8117 32.3407 -31.0983 152.0541 85.8558 -90.9918 179.3859 -3.7534 -1.8891 174.9716 0.9223 -179.6855 -177.8056 1.5866 -175.5592 5.6889 61.4132 -117.3388 -54.0772 127.1708 -0.5894 179.6585 178.864 -0.888 0.4631 179.7753 -178.9464 0.3657 -0.6296 -179.9415 179.1222 -0.1898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">195</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 9264 LenP2D= 30856.</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= 218 RedAO= T EigKep= 5.03D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 15 out of a maximum of 195</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="93">0.00073 0.00124 0.00496 0.00626 0.00700 0.00741 0.01143 0.01371 0.01708 0.02066 0.02083 0.02115 0.02171 0.02178 0.02205 0.02272 0.02277 0.02642 0.03251 0.03767 0.03896 0.04250 0.04381 0.04604 0.04861 0.04919 0.05089 0.05328 0.05868 0.06535 0.07752 0.08109 0.08485 0.08677 0.09452 0.09499 0.11396 0.12346 0.13158 0.14121 0.14600 0.15850 0.16000 0.16007 0.16027 0.16129 0.17237 0.19925 0.21397 0.21981 0.22272 0.22671 0.23207 0.24460 0.24902 0.25042 0.25129 0.25464 0.26279 0.27127 0.29193 0.29552 0.30534 0.30971 0.31216 0.31783 0.32929 0.33715 0.33816 0.34068 0.34072 0.34166 0.34321 0.34416 0.34472 0.35109 0.35222 0.35281 0.35511 0.37007 0.39963 0.41272 0.41858 0.44652 0.45672 0.46924 0.49489 0.51082 0.51816 0.53822 0.83697 0.91819 0.93984</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.52896332D-07.</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">0.00201505 0.00000288 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000200 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="185">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="185">2.65753 1.88104 2.39231 2.35711 2.64746 1.88248 2.36448 2.95122 2.96368 2.91322 2.92310 2.91083 2.09045 2.08520 2.91716 2.08597 2.08748 2.70035 2.67552 2.88233 2.08551 2.09842 2.83416 2.68518 2.86683 2.09551 2.08393 2.66600 2.06826 2.65558 2.06951 2.67534 2.07039 2.06941 1.90331 1.90704 1.91611 1.92218 1.89226 1.97476 1.86524 1.89062 1.95421 1.89192 1.90471 1.90128 1.92801 1.88197 1.98602 1.88192 1.92762 1.91678 1.89529 1.85153 2.11142 2.10782 2.06370 1.95107 1.95238 1.92409 1.89172 1.88027 1.86062 2.13297 2.09742 2.05251 2.11607 2.12541 2.04160 2.11811 1.93672 2.22836 1.95169 1.92977 1.96747 1.85839 1.89295 1.85796 2.11637 2.09512 2.07168 2.10865 2.05100 2.12349 2.09918 2.08754 2.09646 2.08097 2.10204 2.10015 2.12818 1.94033 2.21436 0.01398 -3.12661 0.02186 -3.09449 3.10449 1.00671 -1.03863 0.91890 -1.17888 3.05897 -1.14688 3.03852 0.99319 -1.11645 1.01420 3.03002 1.03861 -3.11392 -1.09811 3.11798 -1.03455 0.98126 -0.41534 2.75032 -2.56705 0.59861 1.65146 -1.46607 -1.02130 2.12137 1.04310 -2.09742 -3.10701 0.03566 -1.00226 -3.12745 1.08865 1.09005 -1.03513 -3.10222 -3.12903 1.02897 -1.03812 -2.77565 -0.70807 1.36927 1.39626 -2.81935 -0.74201 -0.62123 1.44635 -2.75950 -0.01826 -3.13328 3.09986 -0.01516 3.12910 -0.00852 0.01093 -3.12668 -2.60705 0.54976 -0.44731 2.70951 1.55966 -1.56672 3.11154 -0.04537 -0.05598 3.07031 0.00916 3.14017 -3.10706 0.02395 -2.74826 0.42013 1.42535 -1.68945 -0.56802 2.60036 -0.00048 -3.13781 3.13719 -0.00015 0.00151 3.13528 -3.12905 0.00471 -0.00587 -3.13965 3.13144 -0.00233</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="185">0.00016 0.00001 -0.00005 -0.00007 0.00013 0.00003 -0.00007 -0.00001 -0.00003 0.00003 0.00001 0.00006 0.00002 0.00001 0.00005 0.00002 0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00010 -0.00005 0.00010 -0.00001 0.00000 0.00004 0.00002 0.00007 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00007 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="185">0.00029 -0.00004 -0.00008 -0.00022 0.00030 -0.00004 -0.00016 0.00021 -0.00014 -0.00004 -0.00019 0.00000 -0.00005 -0.00003 -0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00015 -0.00004 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00009 -0.00021 0.00015 -0.00014 -0.00023 0.00005 0.00024 -0.00007 0.00000 0.00009 0.00006 -0.00017 0.00002 0.00001 0.00005 0.00017 0.00008 -0.00011 0.00000 -0.00021 0.00004 -0.00005 0.00000 0.00006 -0.00008 0.00008 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00006 0.00000 0.00007 0.00003 -0.00012 0.00008 -0.00004 0.00001 -0.00013 0.00012 -0.00006 0.00012 0.00000 0.00002 -0.00003 -0.00001 0.00010 -0.00009 -0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00005 -0.00004 -0.00009 0.00011 -0.00031 0.00010 -0.00018 0.00025 0.00030 0.00046 0.00037 0.00023 0.00039 0.00030 0.00053 0.00069 0.00060 0.00091 0.00093 0.00081 0.00088 0.00090 0.00078 0.00097 0.00099 0.00088 -0.00067 -0.00032 -0.00080 -0.00045 -0.00107 -0.00072 -0.00171 -0.00126 -0.00153 -0.00107 -0.00137 -0.00092 0.00021 0.00027 0.00029 0.00020 0.00026 0.00028 0.00012 0.00018 0.00020 -0.00188 -0.00174 -0.00166 -0.00205 -0.00191 -0.00183 -0.00174 -0.00161 -0.00153 0.00067 0.00042 0.00033 0.00008 -0.00033 -0.00026 0.00001 0.00008 0.00010 -0.00027 0.00001 -0.00035 -0.00003 -0.00039 -0.00050 -0.00013 -0.00026 0.00011 -0.00006 0.00001 -0.00029 -0.00023 0.00006 0.00052 -0.00001 0.00046 -0.00018 0.00028 -0.00013 -0.00008 -0.00020 -0.00015 -0.00006 -0.00011 -0.00013 -0.00018 0.00016 0.00021 0.00011 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="185">0.00015 0.00004 -0.00001 0.00000 0.00012 0.00007 -0.00001 -0.00004 -0.00013 0.00014 0.00014 0.00012 0.00005 0.00004 0.00017 0.00000 0.00006 0.00002 -0.00001 0.00011 0.00005 -0.00002 0.00017 -0.00007 0.00027 0.00001 -0.00002 0.00008 0.00003 0.00010 0.00002 0.00001 0.00002 0.00002 0.00007 0.00022 -0.00017 0.00000 -0.00019 -0.00003 0.00044 -0.00004 0.00018 -0.00008 -0.00009 0.00003 -0.00008 0.00003 0.00003 -0.00006 0.00001 0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00002 0.00003 -0.00019 0.00010 -0.00001 -0.00001 0.00009 0.00007 0.00002 -0.00009 0.00007 -0.00002 -0.00006 -0.00015 0.00004 0.00011 -0.00007 -0.00012 0.00013 -0.00011 0.00006 0.00011 0.00003 -0.00003 0.00000 0.00003 0.00007 -0.00011 -0.00002 -0.00002 0.00004 -0.00004 -0.00004 0.00008 -0.00004 -0.00006 0.00011 -0.00006 -0.00031 0.00017 0.00022 -0.00040 -0.00050 -0.00044 -0.00024 -0.00034 -0.00028 -0.00008 -0.00018 -0.00012 -0.00014 -0.00015 -0.00023 -0.00029 -0.00031 -0.00038 -0.00008 -0.00009 -0.00016 0.00025 0.00008 0.00049 0.00033 0.00000 -0.00017 -0.00204 -0.00230 -0.00210 -0.00237 -0.00191 -0.00217 0.00019 0.00031 0.00026 0.00022 0.00035 0.00030 0.00024 0.00036 0.00031 -0.00110 -0.00137 -0.00123 -0.00106 -0.00132 -0.00118 -0.00104 -0.00130 -0.00117 -0.00017 -0.00005 -0.00001 0.00011 0.00004 0.00005 -0.00012 -0.00012 -0.00022 -0.00019 -0.00044 -0.00042 -0.00035 -0.00033 0.00015 0.00013 0.00003 0.00001 -0.00006 -0.00007 0.00006 0.00005 0.00124 0.00130 0.00150 0.00157 0.00141 0.00147 0.00007 -0.00008 0.00007 -0.00009 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00014 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="185">0.00044 0.00000 -0.00009 -0.00022 0.00042 0.00003 -0.00017 0.00017 -0.00028 0.00010 -0.00004 0.00012 0.00000 0.00002 0.00010 0.00001 0.00006 0.00001 -0.00002 0.00007 0.00004 -0.00005 0.00015 -0.00010 0.00011 -0.00004 -0.00006 0.00006 0.00002 0.00009 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00014 -0.00042 0.00002 0.00067 -0.00011 0.00018 0.00001 -0.00004 -0.00014 -0.00006 0.00004 0.00008 0.00011 0.00008 -0.00010 0.00004 -0.00025 0.00007 -0.00004 -0.00003 0.00009 -0.00027 0.00017 -0.00005 -0.00002 0.00007 0.00005 0.00002 -0.00007 0.00001 -0.00002 0.00002 -0.00011 -0.00008 0.00019 -0.00012 -0.00011 0.00000 0.00002 0.00000 0.00023 0.00004 -0.00001 -0.00003 0.00002 0.00018 -0.00020 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00008 -0.00015 0.00022 -0.00037 -0.00020 -0.00002 0.00047 -0.00010 -0.00004 -0.00007 0.00000 0.00005 0.00002 0.00046 0.00052 0.00048 0.00077 0.00077 0.00059 0.00058 0.00059 0.00040 0.00090 0.00090 0.00072 -0.00042 -0.00025 -0.00030 -0.00012 -0.00107 -0.00090 -0.00374 -0.00356 -0.00363 -0.00344 -0.00328 -0.00309 0.00040 0.00058 0.00055 0.00043 0.00061 0.00058 0.00036 0.00054 0.00051 -0.00298 -0.00311 -0.00289 -0.00310 -0.00323 -0.00302 -0.00278 -0.00291 -0.00269 0.00049 0.00037 0.00032 0.00019 -0.00028 -0.00021 -0.00011 -0.00004 -0.00012 -0.00046 -0.00043 -0.00077 -0.00038 -0.00072 -0.00035 0.00000 -0.00023 0.00012 -0.00011 -0.00006 -0.00023 -0.00018 0.00130 0.00183 0.00150 0.00202 0.00122 0.00175 -0.00006 -0.00017 -0.00013 -0.00024 -0.00006 -0.00013 -0.00011 -0.00019 0.00014 0.00022 0.00025 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="185">2.65797 1.88104 2.39222 2.35689 2.64788 1.88250 2.36430 2.95139 2.96340 2.91331 2.92306 2.91095 2.09046 2.08521 2.91726 2.08598 2.08753 2.70035 2.67550 2.88240 2.08555 2.09837 2.83431 2.68507 2.86694 2.09548 2.08387 2.66606 2.06829 2.65567 2.06950 2.67533 2.07040 2.06942 1.90329 1.90705 1.91608 1.92204 1.89185 1.97478 1.86591 1.89051 1.95439 1.89193 1.90468 1.90113 1.92796 1.88201 1.98610 1.88203 1.92770 1.91668 1.89533 1.85129 2.11149 2.10778 2.06367 1.95116 1.95211 1.92426 1.89167 1.88025 1.86069 2.13302 2.09744 2.05244 2.11608 2.12539 2.04162 2.11800 1.93664 2.22855 1.95157 1.92966 1.96747 1.85841 1.89295 1.85819 2.11641 2.09512 2.07165 2.10867 2.05117 2.12329 2.09914 2.08757 2.09647 2.08095 2.10203 2.10017 2.12811 1.94017 2.21458 0.01360 -3.12682 0.02184 -3.09401 3.10439 1.00667 -1.03870 0.91890 -1.17883 3.05899 -1.14642 3.03904 0.99367 -1.11568 1.01498 3.03061 1.03919 -3.11333 -1.09771 3.11888 -1.03365 0.98198 -0.41577 2.75008 -2.56735 0.59849 1.65038 -1.46696 -1.02505 2.11781 1.03947 -2.10086 -3.11029 0.03257 -1.00187 -3.12687 1.08920 1.09048 -1.03452 -3.10164 -3.12867 1.02951 -1.03761 -2.77863 -0.71117 1.36638 1.39316 -2.82258 -0.74502 -0.62402 1.44344 -2.76220 -0.01777 -3.13291 3.10017 -0.01497 3.12882 -0.00872 0.01082 -3.12672 -2.60717 0.54930 -0.44774 2.70874 1.55928 -1.56743 3.11119 -0.04537 -0.05620 3.07042 0.00905 3.14011 -3.10729 0.02376 -2.74695 0.42195 1.42685 -1.68743 -0.56680 2.60211 -0.00054 -3.13798 3.13706 -0.00039 0.00145 3.13514 -3.12916 0.00453 -0.00573 -3.13943 3.13169 -0.00201</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">0.000157 0.000027 0.009630 0.002015</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">-4.027941e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">13 32 12 13 19 33 19 7 8 9 13 10 20 21 14 22 23 11 15 12 24 25 12 16 19 26 27 17 28 18 29 18 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4063 0.9954 1.266 1.2473 1.401 0.9962 1.2512 1.5617 1.5683 1.5416 1.5468 1.5403 1.1062 1.1034 1.5437 1.1038 1.1046 1.429 1.4158 1.5253 1.1036 1.1104 1.4998 1.4209 1.5171 1.1089 1.1028 1.4108 1.0945 1.4053 1.0951 1.4157 1.0956 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">13 19 7 7 7 8 8 9 6 6 6 10 10 20 6 6 6 14 14 22 6 6 11 7 7 7 12 12 24 9 9 12 2 2 10 1 1 3 8 8 8 19 19 26 9 9 17 11 11 18 15 15 18 16 16 17 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">32 33 8 9 13 9 13 13 10 20 21 20 21 21 14 22 23 22 23 23 11 15 15 12 24 25 24 25 25 12 16 16 10 11 11 3 6 6 19 26 27 26 27 27 17 28 28 18 29 29 18 30 30 17 31 31 5 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">109.0516 109.2651 109.7849 110.1329 108.4187 113.1455 106.8704 108.3245 111.9678 108.3992 109.132 108.9351 110.4671 107.8287 113.7904 107.8262 110.4442 109.8231 108.5919 106.0851 120.9756 120.7693 118.2412 111.7878 111.8629 110.2423 108.3876 107.7313 106.6058 122.21 120.173 117.6003 121.2419 121.7768 116.9753 121.3587 110.9657 127.6756 111.8234 110.5677 112.7275 106.4777 108.4582 106.4532 121.2591 120.0418 118.6987 120.8165 117.5134 121.6672 120.2741 119.6072 120.1182 119.2307 120.4382 120.3296 121.936 111.1725 126.8734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">32 32 33 33 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 8 8 13 13 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 15 15 6 6 11 11 7 7 24 24 25 25 9 9 16 16 9 9 12 12 8 8 26 26 27 27 9 9 28 28 11 11 29 29 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">13 13 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 6 5 14 10 20 21 10 20 21 10 20 21 14 22 23 14 22 23 14 22 23 11 15 11 15 11 15 1 3 1 3 1 3 12 24 25 12 24 25 12 24 25 19 26 27 19 26 27 19 26 27 12 16 12 16 17 28 17 28 2 11 2 11 2 11 2 10 2 10 18 29 18 29 4 5 4 5 4 5 18 30 18 30 17 31 17 31 16 31 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">0.801 -179.1418 1.2523 -177.301 177.8741 57.68 -59.5089 52.6493 -67.5447 175.2663 -65.7115 174.0944 56.9055 -63.9678 58.1096 173.6073 59.508 -178.4146 -62.917 178.647 -59.2756 56.2221 -23.7974 157.5818 -147.0813 34.2978 94.6214 -83.9994 -58.5163 121.5455 59.765 -120.1732 -178.0183 2.0434 -57.4254 -179.1897 62.3749 62.4555 -59.3087 -177.7442 -179.2802 58.9556 -59.4799 -159.0328 -40.5692 78.4535 79.9998 -161.5366 -42.5139 -35.5941 82.8695 -158.1078 -1.0462 -179.5237 177.6087 -0.8688 179.2841 -0.4879 0.6263 -179.1457 -149.373 31.4991 -25.6288 155.2433 89.3617 -89.7662 178.2779 -2.5992 -3.2073 175.9156 0.525 179.9184 -178.0215 1.372 -157.4634 24.0714 81.6667 -96.7985 -32.5452 148.9897 -0.0274 -179.7835 179.7476 -0.0086 0.0865 179.638 -179.2814 0.2701 -0.3366 -179.8886 179.4183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.6538"
                                 y3="-3.0283"
                                 z3="-1.0768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.2528"
                                 y3="-0.2493"
                                 z3="2.0743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.9749"
                                 y3="-1.8055"
                                 z3="-2.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.1131" y3="1.6159" z3="1.4909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.3739"
                                 y3="0.3065"
                                 z3="-0.3468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.2215"
                                 y3="-0.8814"
                                 z3="-0.2009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0096"
                                 y3="-1.4908"
                                 z3="1.1985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7255"
                                 y3="-0.5665"
                                 z3="-0.3416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6605"
                                 y3="0.3472"
                                 z3="-0.3953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4577"
                                 y3="-1.7174"
                                 z3="1.5186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.8192"
                                 y3="0.5533"
                                 z3="0.3783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2476"
                                 y3="-0.4408"
                                 z3="1.3955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.1196"
                                 y3="-1.9267"
                                 z3="-1.2362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1876"
                                 y3="0.4685"
                                 z3="0.6653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.3600"
                                 y3="1.2986"
                                 z3="-1.3886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6164"
                                 y3="1.6926"
                                 z3="0.1893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.1570"
                                 y3="2.4298"
                                 z3="-1.5770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2805"
                                 y3="2.6296"
                                 z3="-0.7841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6613"
                                 y3="0.7646"
                                 z3="0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3725"
                                 y3="-0.8241"
                                 z3="1.9869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.5540"
                                 y3="-2.4351"
                                 z3="1.3221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3229"
                                 y3="-1.4769"
                                 z3="-0.1894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.9737"
                                 y3="-0.2461"
                                 z3="-1.3616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.5459"
                                 y3="-2.0772"
                                 z3="2.5501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.9048"
                                 y3="-2.4687"
                                 z3="0.8593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.6609"
                                 y3="1.4196"
                                 z3="0.5459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.0642"
                                 y3="0.1209"
                                 z3="1.6936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.4975"
                                 y3="1.1740"
                                 z3="-2.0438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5095"
                                 y3="1.8626"
                                 z3="0.7850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.8999"
                                 y3="3.1514"
                                 z3="-2.3469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.9012"
                                 y3="3.5085"
                                 z3="-0.9307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4460"
                                 y3="-3.7208"
                                 z3="-1.7398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.0695"
                                 y3="1.8079"
                                 z3="1.3871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5/c15-11-5-7-14(13(18)19,8-6-12(16)17)10-4-2-1-3-9(10)11/h1-4,16,18H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,10,14,7,8,11,9,12,19,13,6,2,4,5,1,3/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1,19.1/rA:33OO1O1OO1CCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s9;s2s10s11;s1s3s6;s8;s9;s11;s15;s16s17;s4s5s14;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 5.737055 0.000000 2.279444 5.003953 0.000000 6.334701 7.620749 7.105764 0.000000 5.049053 8.021047 6.012127 2.271494 0.000000 2.358657 4.200815 2.427718 4.923743 4.321437 0.000000 2.820619 3.598833 3.457120 5.155172 4.966423 1.540971 0.000000 2.783796 5.542622 3.452682 3.717736 2.788580 1.543041 2.484059 0.000000 3.685896 3.629705 2.764176 5.287212 5.034798 1.524852 2.523386 2.555529 0.000000 3.593465 2.384639 3.652224 6.491954 6.448523 2.544659 1.518809 3.862341 2.925938 0.000000 4.589216 2.361311 3.524376 6.128555 6.240286 2.560916 2.862793 3.786437 1.408375 2.566524 0.000000 4.607119 1.227953 3.962851 6.685628 6.887549 2.973058 2.497251 4.338069 2.519285 1.506255 1.485415 0.000000 1.355389 4.856956 1.221983 6.156528 5.096053 1.510247 2.476785 2.460660 2.484010 3.069730 3.412572 3.696232 0.000000 4.197031 5.665551 4.777251 2.388659 2.414642 2.537338 2.977724 1.516116 3.041588 4.335261 4.017960 4.585959 3.830908 0.000000 4.455005 4.770321 3.243507 5.329242 4.947668 2.549740 3.822361 2.987326 1.407873 4.330475 2.409704 3.786787 3.237835 3.376068 0.000000 5.880826 2.780145 4.491593 6.854649 7.146536 3.851157 4.248340 4.923158 2.444873 3.838974 1.403301 2.478372 4.622271 4.980302 2.781429 0.000000 5.772352 4.990185 4.271414 6.152105 6.050839 3.841609 4.943224 4.337376 2.445435 5.183862 2.789796 4.273817 4.491262 4.478946 1.396538 2.406892 0.000000 6.380253 4.171796 4.807038 6.861584 7.061803 4.350546 5.113996 5.143821 2.825759 4.987568 2.423839 3.765514 5.062979 5.170593 2.413566 1.392230 1.389555 0.000000 5.102594 7.155078 5.920959 1.355798 1.224454 3.884132 4.342687 2.508309 4.440937 5.772992 5.486876 6.091354 4.968260 1.508592 4.490557 6.355455 5.518983 6.366263 0.000000 3.784691 3.671626 4.414235 4.493518 4.768188 2.193753 1.094422 2.705343 2.848493 2.089718 3.047683 2.713226 3.441840 2.590758 4.054184 4.301008 5.062472 5.161869 3.929569 0.000000 2.473170 4.453679 3.801069 5.395024 4.989312 2.200925 1.096973 2.762603 3.487932 2.144911 3.931078 3.439707 2.693902 3.395722 4.703595 5.326592 5.916042 6.174274 4.528720 1.752205 0.000000 2.445448 6.141642 3.825672 3.948878 2.722479 2.184178 2.697743 1.099491 3.502915 4.155483 4.647686 4.947209 2.695165 2.129178 4.042206 5.880972 5.412711 6.197443 2.709932 2.994410 2.516304 0.000000 3.092553 6.254736 3.416423 4.022541 2.663859 2.195686 3.458479 1.097570 2.867883 4.715377 4.248810 5.045680 2.687387 2.159799 2.798747 5.218512 4.124090 5.167337 2.734105 3.756378 3.742929 1.735184 0.000000 4.347146 2.545803 4.693393 6.839969 7.008430 3.481615 2.142491 4.620195 3.916252 1.096005 3.422125 2.122095 4.048833 4.896129 5.321254 4.575012 6.123500 5.814679 6.264353 2.359600 2.458792 4.778371 5.571527 0.000000 3.257003 2.866891 3.172533 7.300548 6.969827 2.857393 2.176298 4.270785 3.324394 1.095001 3.061237 2.125418 2.805677 5.041083 4.651023 4.274540 5.521781 5.369784 6.445105 3.026927 2.502201 4.467313 4.991504 1.772255 0.000000 4.840581 5.409776 4.934789 2.635307 3.065334 2.814993 3.409268 2.176332 2.724848 4.529082 3.590217 4.411267 4.188530 1.093737 2.800173 4.300812 3.669846 4.332163 2.104923 2.961528 4.084902 3.060821 2.551658 5.150533 5.285008 0.000000 4.425133 5.343451 5.228990 2.544426 3.087457 2.826531 2.657834 2.174690 3.440742 3.976651 4.122836 4.358439 4.188720 1.092453 4.094347 5.161509 5.138480 5.595444 2.074152 1.959821 2.991965 2.483059 3.078494 4.312547 4.811969 1.779463 0.000000 4.314956 5.748850 3.323943 5.075622 4.319588 2.774369 4.225129 2.726685 2.177640 4.987353 3.408656 4.687423 3.263031 3.270075 1.086333 3.866789 2.128921 3.379778 4.103574 4.500508 4.935390 3.714587 2.158992 5.987462 5.241021 2.849625 4.187091 0.000000 6.687322 2.487632 5.310863 7.659190 8.114827 4.735176 4.878559 5.880049 3.436036 4.190997 2.176416 2.696433 5.471331 5.866412 3.868072 1.086916 3.381570 2.135604 7.258604 4.871637 5.938917 6.791068 6.254597 4.742713 4.619604 5.194849 5.909755 4.953012 0.000000 6.497371 6.053752 4.963587 6.497433 6.317185 4.703863 5.911605 4.973604 3.424849 6.241670 3.875816 5.359641 5.256389 5.079760 2.154692 3.392165 1.086072 2.149576 5.900845 6.017094 6.839910 6.038411 4.557565 7.192787 6.547906 4.233807 5.856233 2.440227 4.275490 0.000000 7.442387 4.824387 5.772145 7.658099 7.969995 5.436459 6.164353 6.193466 3.911676 5.949184 3.408432 4.629835 6.113267 6.138787 3.398680 2.152441 2.150240 1.085921 7.262948 6.164489 7.234632 7.259129 6.168253 6.719587 6.318531 5.230354 6.558809 4.270836 2.454107 2.477568 0.000000 0.980972 6.346636 2.411936 7.236395 5.795515 3.237407 3.714425 3.679904 4.425002 4.272570 5.280664 5.276740 1.947386 5.134969 5.095817 6.511883 6.358144 6.976729 5.970105 4.720653 3.322638 3.310828 3.814504 5.007228 3.721470 5.755356 5.400506 4.904502 7.293487 7.029022 8.007569 0.000000 6.997002 8.600290 7.858421 0.980989 2.396763 5.766904 6.043143 4.450676 6.176042 7.419526 7.074312 7.654846 6.910550 3.258886 6.119099 7.779529 6.924013 7.707905 1.947733 5.417471 6.196532 4.562792 4.621498 7.759516 8.198094 3.532272 3.460020 5.751181 8.600277 7.168088 8.473269 7.856257 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4840479 0.2846462 0.2476913</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-10.04429 -10.04303 -9.98376 -9.94606 -9.93161 -9.91941 -9.91863 -9.91675 -9.91345 -9.91266 -9.91217 -9.91184 -9.91137 -9.90422 -1.05084 -1.04534 -0.96888 -0.96463 -0.95794 -0.81607 -0.77931 -0.73716 -0.70663 -0.69636 -0.68252 -0.62394 -0.60699 -0.58192 -0.57684 -0.55818 -0.53028 -0.50192 -0.47255 -0.46288 -0.45295 -0.44698 -0.44360 -0.42798 -0.42610 -0.41713 -0.40873 -0.40288 -0.39560 -0.38393 -0.37955 -0.37320 -0.36257 -0.35889 -0.35159 -0.34338 -0.34028 -0.33096 -0.32684 -0.31944 -0.31127 -0.30270 -0.29303 -0.29135 -0.28790 -0.24187 -0.24130 -0.23975 -0.23532 -0.19971</array>
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                        <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>
                     </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="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="218">1.13227 0.85943 0.94939 0.87263 1.22771 1.04340 1.21191 0.44434 0.24009 0.42324 1.13247 0.85920 0.97381 0.84732 1.04866 1.26999 1.07659 0.24899 0.41784 0.31521 1.13248 0.85916 0.97502 0.84393 1.05068 1.26710 1.07982 0.28226 0.42224 0.27632 1.13228 0.85944 0.95127 0.86815 1.08612 1.19096 1.20326 0.27362 0.41289 0.41693 1.13248 0.85922 0.97446 0.84076 1.22473 1.09540 1.08017 0.34213 0.36946 0.29927 1.17423 0.81375 0.71998 0.59530 0.88964 0.86969 0.87678 -0.04239 -0.05220 -0.02322 1.17421 0.81414 0.71856 0.66537 0.88842 0.93705 0.86629 0.09817 0.25615 0.11334 1.17423 0.81413 0.72037 0.66685 0.85421 0.91916 0.91362 0.08408 0.17857 0.17418 1.17434 0.81366 0.75056 0.44315 0.87223 0.86671 0.85948 -0.09632 -0.02950 -0.03617 1.17417 0.81409 0.72302 0.64457 0.87858 0.89714 0.94386 0.07217 0.14186 0.26529 1.17429 0.81369 0.75113 0.48952 0.88726 0.89302 0.85704 -0.04036 0.01970 0.07902 1.17455 0.81366 0.79239 0.34829 0.81428 0.89151 0.78893 0.08996 0.13940 0.12184 1.17454 0.81375 0.80509 0.20196 0.78749 0.83387 0.85429 0.14035 0.12931 0.15149 1.17415 0.81411 0.72625 0.63668 0.86301 0.92934 0.93048 0.11300 0.17667 0.15223 1.17432 0.81394 0.75239 0.53907 0.89444 0.88530 0.86049 0.22727 0.08287 0.16715 1.17436 0.81393 0.75568 0.55580 0.89678 0.87594 0.85292 0.19403 0.09498 0.15890 1.17439 0.81405 0.75767 0.52356 0.87087 0.89293 0.85893 0.04787 0.13810 0.17535 1.17437 0.81409 0.75511 0.53124 0.87900 0.90168 0.85100 0.09841 0.15197 0.07800 1.17459 0.81393 0.80859 0.20305 0.92684 0.75134 0.78199 0.14408 0.13283 0.10918 0.52025 0.24834 0.51465 0.22761 0.51159 0.22310 0.51639 0.23990 0.51214 0.23563 0.51292 0.22814 0.51084 0.20635 0.51438 0.22847 0.52176 0.22806 0.51385 0.20115 0.52004 0.24150 0.51992 0.23860 0.47645 0.13648 0.47703 0.13961</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1396 0.0737 -0.1573</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1444</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.2361 -92.3673 -114.8369</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0247 10.4461 -2.5394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.7560 17.1128 -5.3568 -0.0247 10.4461 -2.5394</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.3881 -27.7884 -13.3531 -7.3169 58.2656 15.4123 31.5106 -2.0569 -32.1241 12.7591</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3285.4852 -1471.7270 -1103.2993 178.9126 359.5555 -30.1200 77.2071 3.1296 -7.1797 -725.4090 -833.0371 -399.7244 49.7980 -5.5391 -30.1017</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="0.59393"
                                 y3="-3.153558"
                                 z3="-0.995772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.471704"
                                 y3="-0.291183"
                                 z3="1.959106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.93627"
                                 y3="-1.835482"
                                 z3="-2.127298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.334167"
                                 y3="1.550606"
                                 z3="1.37702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.042738"
                                 y3="1.072057"
                                 z3="-0.874394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.23447"
                                 y3="-0.916761"
                                 z3="-0.104351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.081138"
                                 y3="-1.528261"
                                 z3="1.297585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.773958"
                                 y3="-0.64551"
                                 z3="-0.230823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.623938"
                                 y3="0.341934"
                                 z3="-0.339673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.589974"
                                 y3="-1.766497"
                                 z3="1.495893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.858026"
                                 y3="0.531019"
                                 z3="0.355456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.393458"
                                 y3="-0.481519"
                                 z3="1.323647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.127611"
                                 y3="-1.961551"
                                 z3="-1.186023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.304159"
                                 y3="0.409405"
                                 z3="0.763679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.222994"
                                 y3="1.327942"
                                 z3="-1.273264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.640733"
                                 y3="1.692922"
                                 z3="0.117958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.008057"
                                 y3="2.476448"
                                 z3="-1.507644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.223561"
                                 y3="2.665323"
                                 z3="-0.806811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.617812"
                                 y3="1.010729"
                                 z3="0.300871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.276353"
                                 y3="-0.825535"
                                 z3="2.073537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.47722"
                                 y3="-2.472838"
                                 z3="1.414141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.299753"
                                 y3="-1.603637"
                                 z3="-0.075863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.025557"
                                 y3="-0.32067"
                                 z3="-1.256209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.812431"
                                 y3="-2.185235"
                                 z3="2.492441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.963906"
                                 y3="-2.501432"
                                 z3="0.752173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.588441"
                                 y3="1.251246"
                                 z3="0.856973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.44428"
                                 y3="0.004501"
                                 z3="1.779809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.709942"
                                 y3="1.205951"
                                 z3="-1.832398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.579309"
                                 y3="1.792863"
                                 z3="0.673304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.673713"
                                 y3="3.22066"
                                 z3="-2.238882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.834559"
                                 y3="3.555588"
                                 z3="-0.989359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.350177"
                                 y3="-3.798963"
                                 z3="-1.713316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.168423"
                                 y3="1.975337"
                                 z3="1.036489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5/c15-11-5-7-14(13(18)19,8-6-12(16)17)10-4-2-1-3-9(10)11/h1-4,16,18H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,10,14,7,8,11,9,12,19,13,6,2,4,5,1,3/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1,19.1/rA:33OO1O1OO1CCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s9;s2s10s11;s1s3s6;s8;s9;s11;s15;s16s17;s4s5s14;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 5.783932 0.000000 2.314992 5.050938 0.000000 6.461322 8.041307 7.177977 0.000000 5.455716 8.145795 5.900345 2.320087 0.000000 2.434564 4.287765 2.511373 5.008980 4.364776 0.000000 2.890811 3.669320 3.543368 5.383368 5.337180 1.561718 0.000000 2.875399 5.695463 3.515393 3.736677 2.917462 1.568310 2.560597 0.000000 3.759273 3.714161 2.834483 5.384304 4.753616 1.541607 2.544184 2.595534 0.000000 3.591903 2.435574 3.682336 6.790637 6.738181 2.571270 1.540347 3.943881 2.957703 0.000000 4.627528 2.419021 3.551623 6.358176 6.051799 2.585736 2.878467 3.862545 1.428962 2.578958 0.000000 4.630765 1.265958 3.983169 7.028038 6.976360 3.022354 2.538341 4.450913 2.564354 1.525262 1.499772 0.000000 1.406306 4.885174 1.247326 6.229919 5.166401 1.546836 2.521548 2.502066 2.503735 3.060919 3.403439 3.690935 0.000000 4.326113 5.939736 4.888522 2.408207 2.478920 2.606877 3.119174 1.543694 3.129807 4.520504 4.183925 4.814034 3.916155 0.000000 4.563794 4.860442 3.353415 5.276486 4.291974 2.571833 3.845423 2.994832 1.415825 4.371775 2.441546 3.837839 3.292032 3.373330 0.000000 5.932268 2.831432 4.516193 7.089056 6.785206 3.889300 4.280077 5.007934 2.470234 3.869157 1.420934 2.498604 4.622912 5.149401 2.813214 0.000000 5.875827 5.074218 4.356819 6.141484 5.280516 3.876464 4.976563 4.372242 2.463301 5.230912 2.824585 4.322628 4.535908 4.516896 1.410788 2.433542 0.000000 6.467870 4.236636 4.863954 7.001107 6.466031 4.400760 5.157965 5.222407 2.859222 5.034372 2.457587 3.803989 5.093601 5.296778 2.451210 1.405274 1.415729 0.000000 5.307206 7.396347 5.893776 1.400974 1.251227 3.914898 4.595883 2.534882 4.341662 6.021802 5.497082 6.277599 5.007344 1.517058 4.162970 6.298272 5.178583 6.171408 0.000000 3.865385 3.787684 4.487479 4.753635 5.145562 2.180200 1.106221 2.754143 2.827913 2.168469 3.057387 2.794382 3.475406 2.711606 4.010971 4.321609 5.037624 5.170306 4.204708 0.000000 2.506926 4.544294 3.866002 5.573645 5.524182 2.187721 1.103438 2.779669 3.494475 2.186068 3.949348 3.494902 2.718103 3.473922 4.707269 5.362395 5.936186 6.215107 4.820574 1.785709 0.000000 2.481596 6.258862 3.838487 4.024793 3.291654 2.176696 2.749670 1.103848 3.521763 4.198443 4.693605 5.024342 2.693075 2.181098 4.048726 5.942497 5.444144 6.262482 2.951969 3.052788 2.509432 0.000000 3.184751 6.368594 3.438876 3.970548 2.480825 2.211355 3.523960 1.104645 2.880782 4.768285 4.290111 5.119494 2.708052 2.165773 2.788224 5.264708 4.133994 5.212784 2.594687 3.794972 3.762970 1.764767 0.000000 4.346935 2.573920 4.715079 7.278828 7.498568 3.541491 2.203786 4.759107 3.977432 1.103602 3.456417 2.146234 4.052129 5.164018 5.389736 4.622159 6.195077 5.880647 6.671184 2.527306 2.547145 4.883083 5.679711 0.000000 3.165928 2.935190 3.129038 7.514996 7.176023 2.842124 2.188459 4.287464 3.327517 1.110438 3.060123 2.142696 2.723977 5.166186 4.668755 4.295687 5.549748 5.403074 6.610183 3.094089 2.529450 4.435140 4.970425 1.775235 0.000000 4.880985 5.403596 4.980756 2.810529 3.008872 2.730868 3.272200 2.194402 2.674590 4.429144 3.556457 4.367584 4.176210 1.108897 2.797336 4.315917 3.719454 4.393080 2.117886 2.741282 3.926074 3.086504 2.669743 5.103929 5.168437 0.000000 4.593580 5.926081 5.484445 2.474743 3.277123 3.046644 2.993265 2.216863 3.744332 4.415003 4.562438 4.883442 4.390460 1.102769 4.264633 5.609801 5.369962 5.963163 2.139376 2.339903 3.184375 2.459779 3.081958 4.839667 5.173764 1.771570 0.000000 4.440577 5.839784 3.470922 4.853263 3.470336 2.778152 4.230664 2.669285 2.180364 5.020217 3.440450 4.737011 3.339516 3.148910 1.094478 3.907435 2.161284 3.433225 3.611739 4.423943 4.911992 3.675147 2.096046 6.047044 5.251110 2.829581 4.183234 0.000000 6.683473 2.451145 5.290927 7.948396 7.810923 4.742543 4.863824 5.951519 3.444639 4.159705 2.157798 2.646129 5.428346 6.044611 3.907701 1.095136 3.440226 2.188603 7.249068 4.866496 5.932999 6.830874 6.293215 4.717666 4.588759 5.199301 6.380142 5.002068 0.000000 6.616864 6.146942 5.064184 6.398647 5.359406 4.743339 5.950629 4.997066 3.449135 6.297603 3.920122 5.418050 5.316206 5.078016 2.172083 3.428972 1.095603 2.182030 5.454477 5.989264 6.861862 6.065805 4.559904 7.273637 6.584325 4.310481 6.017926 2.477656 4.354529 0.000000 7.534402 4.888460 5.827696 7.810911 7.312889 5.495824 6.217471 6.281960 3.954302 6.004169 3.451109 4.673627 6.148582 6.275192 3.444311 2.175602 2.183866 1.095086 7.055075 6.184928 7.286056 7.335750 6.222323 6.791518 6.362268 5.318069 6.938634 4.335319 2.535015 2.518480 0.000000 0.995406 6.355941 2.383608 7.351207 6.169735 3.302915 3.795741 3.764201 4.470215 4.265458 5.282493 5.268407 1.970382 5.259649 5.177580 6.516127 6.424009 7.016614 6.153660 4.815286 3.399373 3.361779 3.887720 4.996938 3.621768 5.800371 5.572569 5.019241 7.239153 7.113345 8.047116 0.000000 7.166704 8.979985 7.861245 0.996163 2.394693 5.831779 6.316744 4.471835 6.173595 7.738754 7.205612 7.956171 6.963233 3.275756 5.900971 7.868060 6.698704 7.649527 1.968755 5.731728 6.475822 4.719709 4.517270 8.256057 8.425699 3.656884 3.443497 5.357287 8.757169 6.812447 8.405294 8.007463 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4761800 0.2808589 0.2392206</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= 211 211 212 212 212 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 9236 LenP2D= 30661.</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= 218 RedAO= T EigKep= 5.31D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</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">-916.452021747451</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.586374657078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134352909628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.696550924660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110176267581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.015427920950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.681123003709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.827250474055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.811822553105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.869634552114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042384078059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884706505877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015071953763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.885119762737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000413256859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.885167072151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047309415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.885174186992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007114841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884915331099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000258855894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884915757889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000426790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884915662701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884916143550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000480849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884916165228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884916166288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884916166471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884916166484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.884916166471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-916.884916166</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.138546898201e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.064893262172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.773754703200e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   983040000 MDV=   697951941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   697951941 LenY=   697903976</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=  23871 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">1.23520889e+00 2.90104318e-02 -6.18709342e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019033530 -0.022868221 0.007393861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044991275 0.007935893 0.033686003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028659791 -0.002913222 -0.033426856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003648476 0.017366057 0.025891743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031858746 -0.015045408 -0.030161473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008639072 0.003260441 0.013072531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005038631 -0.006063767 0.008601326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009748446 -0.001119958 -0.003216446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004953738 0.001432903 -0.008119093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002882039 -0.001748069 0.004041655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001991531 -0.006353228 0.007087732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023438826 -0.005893464 -0.023299088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003649437 0.017914904 0.017031655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011385579 0.007475983 0.004365141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006470936 -0.002646147 -0.003192923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006829922 0.007646471 0.000047473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008739996 0.002180367 -0.009148025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011683179 0.008757362 0.003394170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028646954 -0.004239708 -0.003249836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005717134 0.007143266 0.000659954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004694977 -0.002697609 -0.004636996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002335114 -0.004768459 -0.000045232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666980 0.003646470 -0.003896796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004945441 -0.003691864 0.003925100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004261053 -0.005981658 -0.004901556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006324540 0.005700807 0.002978841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006166538 0.000696083 0.007343422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005725052 -0.002958392 -0.001905193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002915275 -0.005097398 0.005917034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002015732 0.003810206 -0.004938491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003891269 0.005247121 -0.000620253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002678495 -0.007610628 -0.008284442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011404202 0.001482864 -0.002394942</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044991275</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012013307</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902460914013</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902555390698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094476684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902554419735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000970962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902577884544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023464809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902575271075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002613469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902578864273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003593198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902578874082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902578884713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902578886368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902578886747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902578886733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902578886732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-916.902578887</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.126178948389e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.023568874777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.753823232797e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   983040000 MDV=   697951941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   697951941 LenY=   697903976</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.824831 -18.822700 -18.781868 -18.779739 -18.754842 -10.051425 -10.050490 -9.991065 -9.958339 -9.938576 -9.931308 -9.926545 -9.924431 -9.922359 -9.921052 -9.919869 -9.919281 -9.917610 -9.913269 -1.031654 -1.029014 -0.951304 -0.949628 -0.948668 -0.809923 -0.772510 -0.734668 -0.704268 -0.691836 -0.678723 -0.616142 -0.602726 -0.577757 -0.573617 -0.550617 -0.527078 -0.497940 -0.471517 -0.457834 -0.447821 -0.445748 -0.437719 -0.427245 -0.425188 -0.417523 -0.402607 -0.398812 -0.395072 -0.381597 -0.378621 -0.369528 -0.363351 -0.359193 -0.352229 -0.346366 -0.344053 -0.330834 -0.329425 -0.321307 -0.309917 -0.302042 -0.295328 -0.290086 -0.288201 -0.247087 -0.244184 -0.240304 -0.238831 -0.203372 -0.100194 -0.070515 -0.062594 -0.053966 -0.011198 0.022916 0.028112 0.071530 0.077119 0.087668 0.090391 0.098980 0.108977 0.111928 0.120328 0.126047 0.130010 0.140204 0.141845 0.146537 0.150658 0.161409 0.163189 0.170900 0.176903 0.181284 0.194766 0.195251 0.204478 0.216534 0.220897 0.230102 0.241376 0.256833 0.262322 0.266324 0.271958 0.277170 0.287767 0.291443 0.297250 0.307732 0.311126 0.318580 0.324321 0.331028 0.339025 0.350327 0.358987 0.362374 0.375052 0.381283 0.384336 0.391825 0.398023 0.407402 0.416388 0.422018 0.431105 0.437250 0.445390 0.453178 0.465154 0.467646 0.473936 0.483776 0.501115 0.508797 0.518289 0.530883 0.556945 0.562852 0.564664 0.583636 0.592948 0.598890 0.609507 0.618537 0.625410 0.633661 0.663009 0.675018 0.684230 0.697789 0.711918 0.728508 0.745788 0.758635 0.778551 0.797648 0.801075 0.816103 0.817973 0.842788 0.843135 0.859439 0.868868 0.875089 0.902967 0.909912 0.921981 0.959373 0.963954 0.981698 0.984788 1.014399 1.024126 1.029205 1.041651 1.096229 1.113308 1.126632 1.141871 1.164745 1.183703 1.207878 1.224027 1.241491 1.264107 1.270433 1.334616 1.353485 1.412239 1.459540 1.510191 1.568584 1.641819 1.689470 1.691729 1.747865 22.305169 22.384607 22.456165 22.501611 22.569242 22.586679 22.590302 22.614179 22.652480 22.666505 22.685970 22.710331 22.718485 22.782323 41.439090 41.458987 41.518993 41.537527 41.558163</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.115924 29.116075 29.116435 29.117176 29.116974 15.957642 15.956059 15.955317 15.957155 15.953587 15.955363 15.952297 15.955375 15.956759 15.956702 15.955372 15.953549 15.953920 15.954921 2.506668 2.511698 2.851990 2.623803 2.855735 1.458156 1.452443 1.469367 1.633937 1.594620 1.609750 1.699317 1.706955 1.482195 1.505804 1.806931 1.467743 1.482731 1.339915 1.339122 1.273971 1.418928 1.536287 1.964930 2.001125 1.707002 1.592863 1.671327 1.323491 1.440990 1.416509 1.493792 1.937227 1.725574 1.526398 2.040273 1.533547 1.398016 1.327767 1.487398 1.503406 1.561294 1.526813 2.368572 2.381846 2.427082 2.360948 1.360183 1.316984 2.328927 1.753169 2.268087 2.227452 1.549435 1.730775 1.539643 1.570989 1.416408 1.348022 1.283338 1.487666 1.370713 1.352246 1.390780 1.629720 1.426304 1.322239 1.351260 2.037320 1.669734 1.718912 1.573887 1.404103 1.618378 1.650844 1.427961 1.470308 1.493736 1.725740 1.279372 1.396656 1.234944 1.675884 1.810096 1.519966 1.635253 1.699698 1.399495 1.609066 1.559603 1.810760 1.743194 1.503304 1.915293 1.953809 1.702848 1.792962 1.637276 2.022533 1.673266 2.096179 2.005034 1.880741 1.826086 2.014777 1.961040 2.076197 1.929262 1.840602 2.297116 2.080143 2.704826 2.406190 2.813082 2.107602 2.473077 2.113446 2.240800 2.041873 1.939927 2.339663 2.760531 2.067859 2.292626 2.171323 2.217530 2.772933 2.501203 2.524901 2.437063 2.404192 2.611067 2.481677 2.299248 2.400179 2.633266 2.835083 2.562698 2.660543 2.626153 2.389034 2.524342 2.637480 2.617094 2.528150 2.835568 2.856522 2.817323 2.735450 2.885567 2.866202 2.789049 2.851118 2.909801 3.017754 2.925617 2.884383 3.094485 2.913477 2.919361 2.678874 2.636963 2.828013 2.694745 2.668379 2.774179 2.722157 2.728458 2.936119 3.150304 2.935703 3.280738 2.893167 3.131280 3.228725 4.463122 4.866566 5.179477 5.150781 5.208365 57.410621 57.404334 57.397533 57.412661 57.403362 57.410520 57.411458 57.399310 57.386636 57.392608 57.387497 57.400080 57.402027 57.387319 105.855034 105.852209 105.842201 105.841457 105.841528</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.126178948389D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4512S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 22:31:26 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.404422 -0.190071 -0.189015 -0.394924 -0.218084 0.178438 -0.531698 -0.499394 0.381838 -0.554739 0.075684 0.025180 0.107855 -0.515920 -0.397243 -0.373317 -0.253730 -0.234864 0.153575 0.231414 0.257747 0.265305 0.243704 0.252232 0.258944 0.282816 0.257153 0.250174 0.284995 0.238457 0.241479 0.387070 0.383361</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-10.05143 -10.05049 -9.99106 -9.95834 -9.93858 -9.93131 -9.92654 -9.92443 -9.92236 -9.92105 -9.91987 -9.91928 -9.91761 -9.91327 -1.03165 -1.02901 -0.95130 -0.94963 -0.94867 -0.80992 -0.77251 -0.73467 -0.70427 -0.69184 -0.67872 -0.61614 -0.60273 -0.57776 -0.57362 -0.55062 -0.52708 -0.49794 -0.47152 -0.45783 -0.44782 -0.44575 -0.43772 -0.42724 -0.42519 -0.41752 -0.40261 -0.39881 -0.39507 -0.38160 -0.37862 -0.36953 -0.36335 -0.35919 -0.35223 -0.34637 -0.34405 -0.33083 -0.32942 -0.32131 -0.30992 -0.30204 -0.29533 -0.29009 -0.28820 -0.24709 -0.24418 -0.24030 -0.23883 -0.20337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.10019 -0.07052 -0.06259 -0.05397 -0.01120 0.02292 0.02811 0.07153 0.07712 0.08767 0.09039 0.09898 0.10898 0.11193 0.12033 0.12605 0.13001 0.14020 0.14184 0.14654 0.15066 0.16141 0.16319 0.17090 0.17690 0.18128 0.19477 0.19525 0.20448 0.21653 0.22090 0.23010 0.24138 0.25683 0.26232 0.26632 0.27196 0.27717 0.28777 0.29144 0.29725 0.30773 0.31113 0.31858 0.32432 0.33103 0.33902 0.35033 0.35899 0.36237 0.37505 0.38128 0.38434 0.39182 0.39802 0.40740 0.41639 0.42202 0.43110 0.43725 0.44539 0.45318 0.46515 0.46765 0.47394 0.48378 0.50111 0.50880 0.51829 0.53088 0.55695 0.56285 0.56466 0.58364 0.59295 0.59889 0.60951 0.61854 0.62541 0.63366 0.66301 0.67502 0.68423 0.69779 0.71192 0.72851 0.74579 0.75864 0.77855 0.79765 0.80108 0.81610 0.81797 0.84279 0.84314 0.85944 0.86887 0.87509 0.90297 0.90991 0.92198 0.95937 0.96395 0.98170 0.98479 1.01440 1.02413 1.02920 1.04165 1.09623 1.11331 1.12663 1.14187 1.16475 1.18370 1.20788 1.22403 1.24149 1.26411 1.27043 1.33462 1.35349 1.41224 1.45954 1.51019 1.56858 1.64182 1.68947 1.69173 1.74787 22.30517 22.38461 22.45617 22.50161 22.56924 22.58668 22.59030 22.61418 22.65248 22.66651 22.68597 22.71033 22.71848 22.78232 41.43909 41.45899 41.51899 41.53753 41.55816</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13236 0.85937 0.95208 0.89455 1.22582 1.02712 1.19270 0.46574 0.25648 0.42072 1.13254 0.85914 0.97697 0.86431 1.03623 1.26870 1.05869 0.25481 0.42889 0.33487 1.13255 0.85911 0.97887 0.85372 1.03883 1.27131 1.06253 0.29979 0.43090 0.26908 1.13238 0.85935 0.95589 0.88877 1.07392 1.19674 1.17107 0.29229 0.43901 0.40338 1.13254 0.85915 0.97786 0.85191 1.21379 1.08535 1.07507 0.40220 0.39292 0.24366 1.17433 0.81377 0.71802 0.62157 0.87662 0.85490 0.86006 -0.02313 -0.02861 -0.00673 1.17427 0.81417 0.71908 0.67746 0.87753 0.93249 0.85592 0.08732 0.24411 0.11392 1.17427 0.81415 0.71859 0.68695 0.83936 0.91285 0.91278 0.09100 0.17608 0.16535 1.17439 0.81369 0.74909 0.47192 0.87402 0.86497 0.83797 -0.10618 -0.04189 0.00356 1.17423 0.81411 0.72147 0.67110 0.86455 0.88804 0.94039 0.07507 0.13530 0.25891 1.17434 0.81374 0.74880 0.51449 0.88514 0.88725 0.83978 -0.07667 0.01003 0.09611 1.17464 0.81370 0.79042 0.38208 0.81197 0.88138 0.76311 0.08285 0.13174 0.13200 1.17470 0.81374 0.80544 0.26690 0.76032 0.81017 0.84258 0.14833 0.11916 0.13962 1.17421 0.81417 0.72439 0.65790 0.87271 0.90330 0.92207 0.11678 0.15426 0.15941 1.17435 0.81396 0.75175 0.55766 0.90570 0.88183 0.83760 0.21871 0.07214 0.16864 1.17440 0.81396 0.75571 0.57180 0.90653 0.87074 0.82840 0.19080 0.09058 0.16243 1.17443 0.81408 0.75770 0.54245 0.87418 0.88958 0.83337 0.03812 0.13865 0.18563 1.17441 0.81413 0.75448 0.54810 0.88041 0.89862 0.82955 0.07889 0.14849 0.11175 1.17471 0.81390 0.81064 0.24551 0.85604 0.73980 0.81573 0.13375 0.16218 0.07416 0.51469 0.24639 0.51155 0.24211 0.51126 0.22933 0.51127 0.23852 0.50804 0.23738 0.50608 0.24464 0.50330 0.22231 0.50895 0.22552 0.51690 0.22683 0.50951 0.20676 0.51531 0.24968 0.51502 0.24696 0.47133 0.14382 0.47233 0.14683</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.426941 -0.215144 -0.196685 -0.412810 -0.234455 0.139205 -0.496273 -0.491387 0.358452 -0.543149 0.106989 0.036122 0.119042 -0.499187 -0.382350 -0.365342 -0.248213 -0.238832 0.173567 0.238922 0.246344 0.259416 0.250208 0.254580 0.249287 0.274394 0.265526 0.256265 0.283731 0.235002 0.238023 0.384849 0.380847</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">1.34069703e+00 -7.54329418e-02 8.07231642e-02</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">3.4077 -0.1917 0.2052</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4193</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.1979 -92.8112 -118.2796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2726 9.8044 -1.2735</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7683 17.6184 -7.8501 -2.2726 9.8044 -1.2735</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.6743 -24.4445 -1.8548 -6.4884 42.4339 2.9533 15.5911 -7.7733 -27.4292 16.4285</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3263.9952 -1581.8850 -1072.1179 35.5967 350.5342 -85.6079 106.1848 43.3855 22.3430 -747.5251 -911.3097 -415.9043 68.4701 26.6441 -71.1658</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">-916.9025789</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.668E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.234E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.2624831,13.0988169,-5.8363338,-1.6896549,7.2893427,-0.9467817</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.340697 -0.0754329 0.0807232</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="0.59392954"
                        y3="-3.15355816"
                        z3="-0.9957716">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000114045 -0.000114114 0.000001662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000046653 0.000023644 -0.000026891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000072296 -0.000018422 0.000032207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025745 0.000032396 0.000121594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010190 0.000029591 0.000083469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000154035 -0.000044860 -0.000025005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034356 0.000023636 -0.000027751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000079272 0.000017840 0.000043222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005070 0.000028638 -0.000027695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000061211 -0.000063227 -0.000026998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000035614 0.000106484 -0.000068949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000151612 -0.000034643 0.000063050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000267111 0.000135130 -0.000024086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000083344 0.000008592 0.000142874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006831 -0.000037163 0.000021577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018179 -0.000118099 0.000057913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009039 0.000025316 -0.000019624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000020071 0.000063338 -0.000039614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000062666 -0.000113960 -0.000250288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001506 0.000018509 0.000011638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014644 -0.000016705 -0.000006242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008603 -0.000018607 -0.000004772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018840 -0.000004514 -0.000022757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009296 0.000002908 0.000025376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000151 0.000019776 -0.000001872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009316 -0.000006526 -0.000009221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003340 0.000000797 0.000005884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019821 -0.000008314 -0.000007864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004687 0.000032441 -0.000017790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000024340 0.000012808 -0.000002687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005079 0.000009238 -0.000009833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005976 -0.000001995 -0.000006111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000021525 0.000010067 0.000015584</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4717036"
                        y3="-0.29118281"
                        z3="1.95910587"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.93627045"
                        y3="-1.83548204"
                        z3="-2.12729814"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.3341668"
                        y3="1.55060648"
                        z3="1.3770202"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.04273785"
                        y3="1.07205709"
                        z3="-0.8743937"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23447008"
                        y3="-0.91676098"
                        z3="-0.10435129"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.08113784"
                        y3="-1.52826055"
                        z3="1.29758461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.77395805"
                        y3="-0.64551009"
                        z3="-0.23082256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.62393797"
                        y3="0.34193384"
                        z3="-0.33967337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.58997421"
                        y3="-1.76649665"
                        z3="1.49589252"/>
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                        id="a11"
                        x3="-1.85802609"
                        y3="0.53101916"
                        z3="0.35545591"/>
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                        x3="-2.3934583"
                        y3="-0.48151899"
                        z3="1.32364689"/>
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                        x3="-0.12761067"
                        y3="-1.96155087"
                        z3="-1.18602272"/>
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                        x3="2.30415941"
                        y3="0.40940451"
                        z3="0.76367882"/>
                  <atom elementType="C"
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                        x3="-0.22299401"
                        y3="1.32794225"
                        z3="-1.27326405"/>
                  <atom elementType="C"
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                        x3="-2.64073292"
                        y3="1.69292172"
                        z3="0.117958"/>
                  <atom elementType="C"
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                        z3="-1.50764354"/>
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                        x3="-2.22356056"
                        y3="2.66532325"
                        z3="-0.80681138"/>
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                        id="a19"
                        x3="3.61781211"
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                        z3="0.30087065"/>
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                        x3="5.16842306"
                        y3="1.97533722"
                        z3="1.03648917"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
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                  <bond atomRefs2="a4 a33" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14O5/c15-11-5-7-14(13(18)19,8-6-12(16)17)10-4-2-1-3-9(10)11/h1-4,16,18H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,10,14,7,8,11,9,12,19,13,6,2,4,5,1,3/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1,19.1/rA:33OO1O1OO1CCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s9;s2s10s11;s1s3s6;s8;s9;s11;s15;s16s17;s4s5s14;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s18;s1;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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14O5)]</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="0.59393"
                        y3="-3.15356"
                        z3="-0.99577"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4717"
                        y3="-0.29118"
                        z3="1.95911"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.93627"
                        y3="-1.83548"
                        z3="-2.1273"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.33417"
                        y3="1.55061"
                        z3="1.37702"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.04274"
                        y3="1.07206"
                        z3="-0.87439"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23447"
                        y3="-0.91676"
                        z3="-0.10435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.08114"
                        y3="-1.52826"
                        z3="1.29759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.77396"
                        y3="-0.64551"
                        z3="-0.23082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.62394"
                        y3="0.34193"
                        z3="-0.33967"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.58997"
                        y3="-1.7665"
                        z3="1.49589"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.85803"
                        y3="0.53102"
                        z3="0.35546"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.39346"
                        y3="-0.48152"
                        z3="1.32365"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.12761"
                        y3="-1.96155"
                        z3="-1.18602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30416"
                        y3="0.40941"
                        z3="0.76368"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.22299"
                        y3="1.32794"
                        z3="-1.27326"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.64073"
                        y3="1.69292"
                        z3="0.11796"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.00806"
                        y3="2.47645"
                        z3="-1.50764"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.22356"
                        y3="2.66532"
                        z3="-0.80681"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.61781"
                        y3="1.01073"
                        z3="0.30087"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27635"
                        y3="-0.82554"
                        z3="2.07354"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.47722"
                        y3="-2.47284"
                        z3="1.41414"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.29975"
                        y3="-1.60364"
                        z3="-0.07586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.02556"
                        y3="-0.32067"
                        z3="-1.25621"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.81243"
                        y3="-2.18524"
                        z3="2.49244"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.96391"
                        y3="-2.50143"
                        z3="0.75217"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.58844"
                        y3="1.25125"
                        z3="0.85697"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.44428"
                        y3="0.0045"
                        z3="1.77981"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.70994"
                        y3="1.20595"
                        z3="-1.8324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.57931"
                        y3="1.79286"
                        z3="0.6733"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.67371"
                        y3="3.22066"
                        z3="-2.23888"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.83456"
                        y3="3.55559"
                        z3="-0.98936"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.35018"
                        y3="-3.79896"
                        z3="-1.71332"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.16842"
                        y3="1.97534"
                        z3="1.03649"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C14H14O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</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/C14H14O5/c15-11-5-7-14(13(18)19,8-6-12(16)17)10-4-2-1-3-9(10)11/h1-4,16,18H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,10,14,7,8,11,9,12,19,13,6,2,4,5,1,3/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1,19.1/rA:33OO1O1OO1CCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s9;s2s10s11;s1s3s6;s8;s9;s11;s15;s16s17;s4s5s14;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s18;s1;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-1625.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=000226654-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">000226654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000268 0.000090 0.088649 0.029955</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">-2.875057e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1440.2251284860</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="0.59393"
                                 y3="-3.153558"
                                 z3="-0.995772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.471704"
                                 y3="-0.291183"
                                 z3="1.959106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.93627"
                                 y3="-1.835482"
                                 z3="-2.127298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.334167"
                                 y3="1.550606"
                                 z3="1.37702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.042738"
                                 y3="1.072057"
                                 z3="-0.874394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.23447"
                                 y3="-0.916761"
                                 z3="-0.104351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.081138"
                                 y3="-1.528261"
                                 z3="1.297585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.773958"
                                 y3="-0.64551"
                                 z3="-0.230823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.623938"
                                 y3="0.341934"
                                 z3="-0.339673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.589974"
                                 y3="-1.766497"
                                 z3="1.495893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.858026"
                                 y3="0.531019"
                                 z3="0.355456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.393458"
                                 y3="-0.481519"
                                 z3="1.323647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.127611"
                                 y3="-1.961551"
                                 z3="-1.186023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.304159"
                                 y3="0.409405"
                                 z3="0.763679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.222994"
                                 y3="1.327942"
                                 z3="-1.273264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.640733"
                                 y3="1.692922"
                                 z3="0.117958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.008057"
                                 y3="2.476448"
                                 z3="-1.507644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.223561"
                                 y3="2.665323"
                                 z3="-0.806811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.617812"
                                 y3="1.010729"
                                 z3="0.300871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.276353"
                                 y3="-0.825535"
                                 z3="2.073537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.47722"
                                 y3="-2.472838"
                                 z3="1.414141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.299753"
                                 y3="-1.603637"
                                 z3="-0.075863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.025557"
                                 y3="-0.32067"
                                 z3="-1.256209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.812431"
                                 y3="-2.185235"
                                 z3="2.492441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.963906"
                                 y3="-2.501432"
                                 z3="0.752173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.588441"
                                 y3="1.251246"
                                 z3="0.856973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.44428"
                                 y3="0.004501"
                                 z3="1.779809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.709942"
                                 y3="1.205951"
                                 z3="-1.832398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.579309"
                                 y3="1.792863"
                                 z3="0.673304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.673713"
                                 y3="3.22066"
                                 z3="-2.238882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.834559"
                                 y3="3.555588"
                                 z3="-0.989359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.350177"
                                 y3="-3.798963"
                                 z3="-1.713316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.168423"
                                 y3="1.975337"
                                 z3="1.036489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5/c15-11-5-7-14(13(18)19,8-6-12(16)17)10-4-2-1-3-9(10)11/h1-4,16,18H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,10,14,7,8,11,9,12,19,13,6,2,4,5,1,3/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1,19.1/rA:33OO1O1OO1CCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s9;s2s10s11;s1s3s6;s8;s9;s11;s15;s16s17;s4s5s14;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 5.783932 0.000000 2.314992 5.050939 0.000000 6.461321 8.041308 7.177976 0.000000 5.455715 8.145795 5.900345 2.320087 0.000000 2.434564 4.287765 2.511373 5.008979 4.364776 0.000000 2.890812 3.669320 3.543368 5.383368 5.337181 1.561719 0.000000 2.875399 5.695464 3.515393 3.736677 2.917462 1.568310 2.560598 0.000000 3.759273 3.714161 2.834483 5.384304 4.753617 1.541608 2.544185 2.595534 0.000000 3.591903 2.435575 3.682336 6.790637 6.738182 2.571270 1.540347 3.943881 2.957703 0.000000 4.627528 2.419022 3.551623 6.358176 6.051799 2.585736 2.878467 3.862545 1.428961 2.578959 0.000000 4.630765 1.265958 3.983169 7.028038 6.976360 3.022353 2.538340 4.450913 2.564354 1.525262 1.499771 0.000000 1.406306 4.885174 1.247326 6.229920 5.166401 1.546836 2.521549 2.502066 2.503736 3.060919 3.403439 3.690935 0.000000 4.326113 5.939736 4.888522 2.408207 2.478921 2.606876 3.119174 1.543695 3.129807 4.520504 4.183924 4.814033 3.916156 0.000000 4.563793 4.860442 3.353414 5.276486 4.291974 2.571833 3.845424 2.994831 1.415825 4.371775 2.441546 3.837839 3.292032 3.373329 0.000000 5.932268 2.831433 4.516193 7.089056 6.785206 3.889301 4.280078 5.007935 2.470234 3.869157 1.420934 2.498605 4.622913 5.149401 2.813214 0.000000 5.875827 5.074219 4.356818 6.141484 5.280516 3.876464 4.976563 4.372242 2.463301 5.230912 2.824585 4.322628 4.535908 4.516896 1.410788 2.433542 0.000000 6.467870 4.236636 4.863954 7.001108 6.466032 4.400760 5.157965 5.222407 2.859222 5.034373 2.457587 3.803989 5.093601 5.296778 2.451211 1.405274 1.415730 0.000000 5.307206 7.396347 5.893775 1.400974 1.251228 3.914898 4.595883 2.534881 4.341662 6.021802 5.497081 6.277598 5.007344 1.517058 4.162970 6.298272 5.178583 6.171408 0.000000 3.865385 3.787685 4.487478 4.753634 5.145562 2.180200 1.106221 2.754143 2.827913 2.168469 3.057387 2.794382 3.475407 2.711605 4.010971 4.321609 5.037624 5.170306 4.204707 0.000000 2.506927 4.544294 3.866001 5.573645 5.524182 2.187721 1.103438 2.779670 3.494475 2.186068 3.949347 3.494901 2.718104 3.473922 4.707268 5.362395 5.936186 6.215106 4.820573 1.785709 0.000000 2.481596 6.258862 3.838487 4.024793 3.291654 2.176696 2.749670 1.103848 3.521763 4.198442 4.693604 5.024341 2.693075 2.181098 4.048725 5.942497 5.444143 6.262481 2.951968 3.052787 2.509432 0.000000 3.184751 6.368595 3.438876 3.970548 2.480825 2.211356 3.523961 1.104645 2.880782 4.768285 4.290111 5.119494 2.708053 2.165774 2.788224 5.264708 4.133994 5.212784 2.594686 3.794972 3.762970 1.764768 0.000000 4.346936 2.573920 4.715079 7.278828 7.498569 3.541491 2.203786 4.759108 3.977432 1.103602 3.456417 2.146234 4.052129 5.164019 5.389736 4.622159 6.195078 5.880647 6.671185 2.527308 2.547145 4.883083 5.679712 0.000000 3.165929 2.935190 3.129038 7.514996 7.176024 2.842125 2.188459 4.287465 3.327517 1.110439 3.060123 2.142696 2.723978 5.166187 4.668755 4.295687 5.549749 5.403074 6.610183 3.094090 2.529450 4.435140 4.970426 1.775235 0.000000 4.880985 5.403596 4.980756 2.810530 3.008873 2.730867 3.272200 2.194402 2.674590 4.429144 3.556456 4.367583 4.176210 1.108897 2.797336 4.315916 3.719454 4.393080 2.117887 2.741281 3.926073 3.086504 2.669743 5.103929 5.168437 0.000000 4.593580 5.926082 5.484445 2.474743 3.277123 3.046645 2.993265 2.216864 3.744333 4.415003 4.562438 4.883442 4.390460 1.102770 4.264634 5.609801 5.369963 5.963163 2.139376 2.339902 3.184375 2.459779 3.081959 4.839667 5.173765 1.771570 0.000000 4.440577 5.839784 3.470921 4.853263 3.470335 2.778152 4.230664 2.669285 2.180364 5.020217 3.440450 4.737010 3.339516 3.148909 1.094478 3.907436 2.161284 3.433225 3.611739 4.423942 4.911992 3.675146 2.096046 6.047044 5.251110 2.829581 4.183234 0.000000 6.683474 2.451145 5.290928 7.948397 7.810924 4.742544 4.863825 5.951519 3.444639 4.159706 2.157798 2.646130 5.428346 6.044611 3.907701 1.095136 3.440227 2.188602 7.249068 4.866497 5.932999 6.830874 6.293216 4.717667 4.588760 5.199300 6.380142 5.002068 0.000000 6.616865 6.146942 5.064184 6.398647 5.359406 4.743340 5.950630 4.997066 3.449136 6.297604 3.920122 5.418050 5.316206 5.078016 2.172084 3.428972 1.095603 2.182030 5.454478 5.989263 6.861862 6.065805 4.559904 7.273637 6.584326 4.310481 6.017926 2.477657 4.354529 0.000000 7.534402 4.888461 5.827696 7.810911 7.312890 5.495824 6.217472 6.281961 3.954303 6.004170 3.451110 4.673628 6.148583 6.275192 3.444311 2.175602 2.183866 1.095086 7.055076 6.184929 7.286056 7.335751 6.222324 6.791519 6.362269 5.318069 6.938635 4.335320 2.535015 2.518480 0.000000 0.995406 6.355940 2.383607 7.351207 6.169735 3.302915 3.795740 3.764200 4.470215 4.265457 5.282492 5.268407 1.970381 5.259649 5.177579 6.516127 6.424008 7.016614 6.153659 4.815286 3.399373 3.361779 3.887720 4.996937 3.621768 5.800370 5.572569 5.019241 7.239153 7.113345 8.047116 0.000000 7.166703 8.979985 7.861245 0.996163 2.394693 5.831778 6.316744 4.471835 6.173595 7.738753 7.205612 7.956170 6.963234 3.275756 5.900971 7.868060 6.698704 7.649527 1.968755 5.731728 6.475822 4.719709 4.517269 8.256057 8.425700 3.656885 3.443497 5.357287 8.757169 6.812447 8.405294 8.007463 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14O5</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="-0.106083"
                                 y3="-3.13661"
                                 z3="1.091276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.639475"
                                 y3="0.168491"
                                 z3="-1.824368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.177054"
                                 y3="-1.57851"
                                 z3="2.224886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.364351"
                                 y3="0.910483"
                                 z3="-1.598866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.102601"
                                 y3="0.554254"
                                 z3="0.678719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.02552"
                                 y3="-0.902943"
                                 z3="0.126215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.430147"
                                 y3="-1.510956"
                                 z3="-1.238209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5917"
                                 y3="-0.847229"
                                 z3="0.185962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.638412"
                                 y3="0.471399"
                                 z3="0.342857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.964374"
                                 y3="-1.540754"
                                 z3="-1.372099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.861803"
                                 y3="0.808877"
                                 z3="-0.313919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.572915"
                                 y3="-0.150282"
                                 z3="-1.22147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.43361"
                                 y3="-1.849066"
                                 z3="1.260567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.222187"
                                 y3="0.08817"
                                 z3="-0.867844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.065491"
                                 y3="1.422089"
                                 z3="1.221782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.464252"
                                 y3="2.076853"
                                 z3="-0.094046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.672269"
                                 y3="2.677037"
                                 z3="1.439155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.877539"
                                 y3="3.011495"
                                 z3="0.776016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.624923"
                                 y3="0.51368"
                                 z3="-0.477027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.010601"
                                 y3="-0.892291"
                                 z3="-2.053659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.014329"
                                 y3="-2.528192"
                                 z3="-1.337717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.97182"
                                 y3="-1.874582"
                                 z3="0.049819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.928442"
                                 y3="-0.526573"
                                 z3="1.187972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.284187"
                                 y3="-1.957448"
                                 z3="-2.342678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.406015"
                                 y3="-2.190062"
                                 z3="-0.586971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.627654"
                                 y3="1.018828"
                                 z3="-0.968133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.26221"
                                 y3="-0.366595"
                                 z3="-1.871681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.863675"
                                 y3="1.188835"
                                 z3="1.751051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.401916"
                                 y3="2.289214"
                                 z3="-0.61846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.207357"
                                 y3="3.391022"
                                 z3="2.127943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.350277"
                                 y3="3.984644"
                                 z3="0.945469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.195361"
                                 y3="-3.716565"
                                 z3="1.84202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.263091"
                                 y3="1.224686"
                                 z3="-1.305806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5/c15-11-5-7-14(13(18)19,8-6-12(16)17)10-4-2-1-3-9(10)11/h1-4,16,18H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,10,14,7,8,11,9,12,19,13,6,2,4,5,1,3/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1,19.1/rA:33OO1O1OO1CCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s9;s2s10s11;s1s3s6;s8;s9;s11;s15;s16s17;s4s5s14;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4761800 0.2808589 0.2392206</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= 10153 NPrTT= 52444 LenC2= 9236 LenP2D= 30661.</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= 218 RedAO= T EigKep= 5.31D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</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">-916.478147227972</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.314091276963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.164055951009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.734546570858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.420455293895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.663637226921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070909343937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.856354533171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192717306250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.901444229527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045089696356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902008112266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000563882740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902316140520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308028254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902335269233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019128713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902338434547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003165314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902565463939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227029391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902565305672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000158266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902565818414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000512741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902565980631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902566030269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902566031854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902566031958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902566031971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.902566032003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-916.902566032</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.126178987453e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.023568829668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.753823236405e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   939524096 MDV=   654435677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435677 LenY=   654387712</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=  23871 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523544 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=290185693.</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= 23871 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.80D+02 9.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.24D+02 3.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.11D-01 5.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.83D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.51D-08 1.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.07D-12 3.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.77D-15 3.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 102 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 158.69 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">171.640 6.077 166.415 -17.284 17.010 138.017</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">309.327 20.799 295.439 -61.677 48.043 288.876</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">PT2735.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 22:43:06 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.82483 -18.82270 -18.78187 -18.77974 -18.75484 -10.05143 -10.05049 -9.99107 -9.95834 -9.93857 -9.93131 -9.92654 -9.92444 -9.92236 -9.92105 -9.91987 -9.91929 -9.91761 -9.91327 -1.03165 -1.02901 -0.95130 -0.94963 -0.94867 -0.80992 -0.77252 -0.73467 -0.70427 -0.69184 -0.67872 -0.61614 -0.60273 -0.57776 -0.57361 -0.55062 -0.52708 -0.49794 -0.47152 -0.45783 -0.44782 -0.44575 -0.43772 -0.42725 -0.42519 -0.41752 -0.40261 -0.39881 -0.39507 -0.38160 -0.37862 -0.36953 -0.36335 -0.35919 -0.35223 -0.34637 -0.34405 -0.33083 -0.32942 -0.32131 -0.30992 -0.30204 -0.29533 -0.29009 -0.28820 -0.24709 -0.24418 -0.24030 -0.23883 -0.20337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.10020 -0.07051 -0.06259 -0.05397 -0.01120 0.02292 0.02811 0.07152 0.07712 0.08766 0.09038 0.09897 0.10897 0.11193 0.12033 0.12604 0.13001 0.14019 0.14185 0.14654 0.15066 0.16140 0.16319 0.17089 0.17691 0.18127 0.19477 0.19525 0.20447 0.21654 0.22089 0.23007 0.24139 0.25684 0.26233 0.26631 0.27196 0.27721 0.28776 0.29145 0.29725 0.30777 0.31108 0.31858 0.32430 0.33105 0.33902 0.35035 0.35898 0.36238 0.37505 0.38129 0.38434 0.39184 0.39802 0.40741 0.41637 0.42199 0.43108 0.43725 0.44538 0.45316 0.46514 0.46765 0.47394 0.48377 0.50109 0.50879 0.51830 0.53091 0.55694 0.56285 0.56465 0.58363 0.59295 0.59887 0.60952 0.61854 0.62543 0.63366 0.66300 0.67501 0.68427 0.69779 0.71192 0.72851 0.74579 0.75867 0.77856 0.79766 0.80104 0.81611 0.81798 0.84278 0.84313 0.85943 0.86887 0.87509 0.90296 0.90992 0.92200 0.95938 0.96397 0.98172 0.98479 1.01440 1.02414 1.02920 1.04165 1.09621 1.11330 1.12664 1.14185 1.16474 1.18369 1.20788 1.22401 1.24148 1.26412 1.27043 1.33460 1.35349 1.41224 1.45953 1.51019 1.56858 1.64184 1.68948 1.69172 1.74788 22.30517 22.38461 22.45617 22.50161 22.56924 22.58668 22.59030 22.61418 22.65248 22.66651 22.68597 22.71033 22.71849 22.78232 41.43909 41.45899 41.51900 41.53753 41.55816</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.426953 -0.215103 -0.196733 -0.412819 -0.234469 0.139150 -0.496220 -0.491493 0.358662 -0.543254 0.107105 0.036149 0.119109 -0.499323 -0.382741 -0.365233 -0.248140 -0.238825 0.173611 0.238883 0.246383 0.259466 0.250238 0.254566 0.249294 0.274427 0.265570 0.256291 0.283714 0.234955 0.238036 0.384847 0.380850</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.042106 -0.215103 -0.196733 -0.031969 -0.234469 0.139150 -0.010955 0.018211 0.358662 -0.039395 0.107105 0.036149 0.119109 0.040675 -0.126450 -0.081518 -0.013185 -0.000789 0.173611</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">-1.31257226e+00 -2.66200404e-01 -1.26324056e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71639896e+02 6.07655236e+00 1.66415456e+02 -1.72844649e+01 1.70102787e+01 1.38016979e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.3920 -7.3093 -0.0003 0.0002 0.0003 5.4685 21.5314 22.8436 31.3634</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">21.4746 22.7513 31.3276 38.0259 80.2387 86.0138 126.4295 135.2859 157.4146 198.9791 234.9876 255.7355 283.1526 319.8618 325.1621 357.2857 399.8560 430.3248 439.1132 450.2511 491.1554 516.5593 542.8513 551.7455 564.3971 587.9748 596.6947 617.0974 653.3741 664.7021 673.0675 724.4793 743.2664 761.8447 775.8518 784.3150 826.7479 873.7142 895.1915 903.3751 926.2444 984.9053 1007.9581 1008.7430 1010.6452 1028.2196 1043.8273 1055.4281 1063.1468 1068.5502 1093.9883 1109.0644 1135.4404 1170.8355 1178.3861 1184.6237 1197.7884 1244.4816 1249.8744 1264.2591 1279.6158 1290.2211 1297.1666 1322.7140 1329.3504 1352.6839 1374.9957 1381.2951 1437.3679 1443.6244 1446.4486 1468.9091 1474.8776 1495.0298 1572.5503 1589.2926 1619.0920 1649.9631 1662.4612 2973.1402 2986.8813 3006.9296 3020.5094 3063.9889 3069.7632 3076.6200 3085.4401 3132.6141 3145.2461 3155.8412 3168.6295 3510.7175 3515.6296</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">8.7130 11.8194 6.7050 8.4018 4.3870 5.4180 4.9597 3.1337 3.4665 6.9431 5.2352 3.8530 3.5367 3.3554 3.3889 5.2773 3.4309 4.6415 3.7400 4.6375 4.3846 2.2385 2.4208 4.4019 4.0869 1.9336 2.2944 2.6629 1.4563 3.5449 4.3471 4.7309 4.8505 3.2518 1.4969 1.6103 2.2800 3.3979 1.8832 1.8948 2.2249 1.3992 2.5482 2.1575 1.7606 3.3655 2.6917 2.5570 2.3219 2.9634 2.3275 2.3411 1.9681 1.4732 1.0989 1.3990 1.5834 1.7497 1.4954 1.5459 1.9632 1.8645 1.6425 1.4639 1.5058 1.4396 1.6857 10.4092 2.0099 1.1380 1.1181 1.2273 1.8642 1.1182 7.6704 7.3926 7.3777 9.5590 8.1847 1.0671 1.0658 1.0617 1.0605 1.0959 1.0932 1.1013 1.0993 1.0856 1.0892 1.0943 1.1006 1.0639 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0024 0.0036 0.0039 0.0072 0.0166 0.0236 0.0467 0.0338 0.0506 0.1620 0.1703 0.1485 0.1671 0.2023 0.2111 0.3969 0.3232 0.5064 0.4249 0.5539 0.6232 0.3519 0.4203 0.7895 0.7670 0.3939 0.4813 0.5975 0.3663 0.9228 1.1603 1.4630 1.5788 1.1120 0.5309 0.5836 0.9182 1.5283 0.8891 0.9111 1.1246 0.7997 1.5253 1.2935 1.0595 2.0964 1.7280 1.6782 1.5462 1.9936 1.6412 1.6966 1.4950 1.1899 0.8990 1.1567 1.3385 1.5966 1.3764 1.4558 1.8939 1.8287 1.6283 1.5090 1.5678 1.5520 1.8777 11.7014 2.4466 1.3973 1.3783 1.5602 2.3892 1.4725 11.1758 11.0016 11.3950 15.3324 13.3278 5.5577 5.6024 5.6559 5.7008 6.0618 6.0695 6.1416 6.1659 6.2767 6.3482 6.4211 6.5108 7.7257 7.7497</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">1.6819 0.7033 0.7942 2.7812 0.5659 1.3724 0.3750 2.0093 1.6283 2.2745 0.5500 0.4728 2.2206 3.4483 3.8689 7.5500 2.1337 0.9012 15.7056 10.4285 7.9268 31.5280 12.6418 12.7426 47.7616 61.4154 46.6800 29.4131 118.1566 27.2239 4.3441 17.2250 7.2830 9.9287 38.4396 26.8435 4.8071 3.5891 6.7733 15.7528 44.5363 7.5740 56.4070 118.9442 71.1979 34.9850 45.6266 78.0656 91.1505 6.4870 68.6061 30.2091 4.8335 5.0085 3.3153 5.3947 29.5576 19.9689 4.2463 30.1303 18.1444 71.0313 31.5577 8.5283 19.7154 18.2314 55.3629 4.8937 21.8563 10.5373 12.8012 6.7310 15.3341 20.7814 44.0727 131.8626 33.2367 180.6297 213.3515 6.9640 8.1156 26.5007 7.7274 0.9421 16.7613 17.9760 16.5090 0.9611 7.0798 9.9342 25.8252 26.7222 31.3695</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 8 8 8 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">-0.08 -0.03 0.06 0.02 0.05 0.08 0.15 -0.08 -0.12 -0.04 -0.09 0.06 0.30 0.45 0.10 0.00 -0.07 -0.03 0.05 -0.05 -0.01 0.00 -0.11 -0.07 -0.06 -0.04 -0.02 0.06 0.00 0.02 -0.05 0.00 0.02 0.01 0.02 0.05 0.03 -0.05 -0.03 0.00 -0.12 -0.09 -0.13 -0.05 -0.05 -0.10 0.02 0.03 -0.18 -0.02 -0.05 -0.17 0.01 0.00 0.11 0.11 0.03 0.04 -0.07 -0.02 0.09 -0.07 -0.02 0.03 -0.12 -0.07 -0.03 -0.11 -0.08 0.09 0.02 0.02 0.06 0.01 0.03 0.11 -0.21 -0.23 -0.16 -0.21 -0.05 -0.15 -0.07 -0.09 -0.09 0.05 0.06 -0.24 -0.03 -0.08 -0.21 0.03 0.00 -0.03 -0.03 0.04 0.05 0.08 0.13 -0.40 0.14 0.30 -0.07 0.05 -0.07 0.48 -0.16 -0.29 0.05 0.00 -0.11 -0.12 -0.13 -0.11 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.04 0.02 0.01 0.00 0.04 0.00 0.01 0.04 -0.01 0.02 0.01 -0.03 0.03 -0.02 0.04 -0.01 0.00 0.03 0.05 0.01 0.04 -0.01 0.08 -0.01 0.02 0.01 0.04 -0.01 0.08 0.02 0.00 0.04 -0.02 -0.04 -0.07 -0.01 -0.03 0.04 0.01 -0.01 0.07 -0.02 0.05 0.02 -0.02 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000010963 0.000012503 -0.000016499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000007474 -0.000009445 -0.000013291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000037317 0.000000633 0.000024667</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-3.471704"
                        y3="-0.291183"
                        z3="1.959106"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.93627"
                        y3="-1.835482"
                        z3="-2.127298"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.334167"
                        y3="1.550606"
                        z3="1.37702"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.042738"
                        y3="1.072057"
                        z3="-0.874394"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23447"
                        y3="-0.916761"
                        z3="-0.104351"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.081138"
                        y3="-1.528261"
                        z3="1.297585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.773958"
                        y3="-0.64551"
                        z3="-0.230823"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.623938"
                        y3="0.341934"
                        z3="-0.339673"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.589974"
                        y3="-1.766497"
                        z3="1.495893"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.858026"
                        y3="0.531019"
                        z3="0.355456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.393458"
                        y3="-0.481519"
                        z3="1.323647"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.127611"
                        y3="-1.961551"
                        z3="-1.186023"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.304159"
                        y3="0.409405"
                        z3="0.763679"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.222994"
                        y3="1.327942"
                        z3="-1.273264"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.640733"
                        y3="1.692922"
                        z3="0.117958"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.008057"
                        y3="2.476448"
                        z3="-1.507644"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.223561"
                        y3="2.665323"
                        z3="-0.806811"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.617812"
                        y3="1.010729"
                        z3="0.300871"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.276353"
                        y3="-0.825535"
                        z3="2.073537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.47722"
                        y3="-2.472838"
                        z3="1.414141"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.299753"
                        y3="-1.603637"
                        z3="-0.075863"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.025557"
                        y3="-0.32067"
                        z3="-1.256209"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.812431"
                        y3="-2.185235"
                        z3="2.492441"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.963906"
                        y3="-2.501432"
                        z3="0.752173"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.588441"
                        y3="1.251246"
                        z3="0.856973"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.44428"
                        y3="0.004501"
                        z3="1.779809"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.709942"
                        y3="1.205951"
                        z3="-1.832398"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.579309"
                        y3="1.792863"
                        z3="0.673304"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.673713"
                        y3="3.22066"
                        z3="-2.238882"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.834559"
                        y3="3.555588"
                        z3="-0.989359"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.350177"
                        y3="-3.798963"
                        z3="-1.713316"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.168423"
                        y3="1.975337"
                        z3="1.036489"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14O5/c15-11-5-7-14(13(18)19,8-6-12(16)17)10-4-2-1-3-9(10)11/h1-4,16,18H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,10,14,7,8,11,9,12,19,13,6,2,4,5,1,3/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,15.1,17.1,19.1/rA:33OO1O1OO1CCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s9;s2s10s11;s1s3s6;s8;s9;s11;s15;s16s17;s4s5s14;s7;s7;s8;s8;s10;s10;s14;s14;s15;s16;s17;s18;s1;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
