<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236550</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.90573"
                        y3="0.94773"
                        z3="-0.64272"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.50311"
                        y3="0.0586"
                        z3="0.76018"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.72534"
                        y3="3.06757"
                        z3="0.35122"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.18709"
                        y3="3.16363"
                        z3="-0.52021"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.93506"
                        y3="0.06621"
                        z3="-1.44023"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.50095"
                        y3="-1.21195"
                        z3="0.36179"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.85785"
                        y3="-0.07093"
                        z3="-0.44235"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.30246"
                        y3="0.65625"
                        z3="0.28018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.74884"
                        y3="-1.72557"
                        z3="-0.38638"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.46912"
                        y3="-2.32653"
                        z3="0.62927"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.00918"
                        y3="2.14405"
                        z3="0.12413"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.46438"
                        y3="2.22588"
                        z3="-0.37344"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.64186"
                        y3="0.24282"
                        z3="-0.28352"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.62715"
                        y3="-2.61197"
                        z3="0.49008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.14824"
                        y3="-2.93142"
                        z3="-0.62765"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.88202"
                        y3="-0.34843"
                        z3="0.45736"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.91601"
                        y3="-1.81299"
                        z3="0.08213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.83934"
                        y3="-0.80425"
                        z3="1.34851"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.57646"
                        y3="-0.37736"
                        z3="-1.47691"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.29157"
                        y3="0.4289"
                        z3="1.38525"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.44563"
                        y3="-2.27704"
                        z3="-1.29806"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.34232"
                        y3="-0.85413"
                        z3="-0.74219"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.97071"
                        y3="-3.12845"
                        z3="1.21148"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.33442"
                        y3="-1.94257"
                        z3="1.28904"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.98586"
                        y3="-2.0790"
                        z3="1.37842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.51245"
                        y3="-2.95205"
                        z3="-0.06143"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0934"
                        y3="-3.50621"
                        z3="0.83208"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.77701"
                        y3="-2.21633"
                        z3="-1.17292"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6219"
                        y3="-3.28681"
                        z3="-1.32473"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.78003"
                        y3="-3.7926"
                        z3="-0.37974"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.37014"
                        y3="-0.12847"
                        z3="1.42538"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.27089"
                        y3="0.31018"
                        z3="-0.33942"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.94652"
                        y3="-2.18476"
                        z3="0.01627"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.44272"
                        y3="-1.98763"
                        z3="-0.89645"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.38539"
                        y3="-2.4337"
                        z3="0.81577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C12H18O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1253999999999</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/C12H18O5/c1-4-7(5-2)10-8(11(14)16-6-3)9(13)12(15)17-10/h7-8,10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,9,10,16,6,8,11,7,13,12,3,5,4,2,1/E:(1,2)(4,5)/CRV:9.3,11.3,12.3,13.1,14.1,15.1/rA:35OOO1O1O1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s6;s3s8;s1s4s11;s2s5s8;s9;s10;s2;s16;s6;s7;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/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-25818.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=000236550.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236550</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 12 13 16 11 12 13 7 9 10 18 8 19 11 13 20 14 21 22 15 23 24 12 25 26 27 28 29 30 17 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4751 1.3788 1.3656 1.4693 1.1905 1.193 1.2063 1.5369 1.543 1.5422 1.12 1.5483 1.1151 1.5244 1.5109 1.1283 1.5249 1.1078 1.1128 1.5254 1.1107 1.1083 1.5574 1.0963 1.0971 1.0961 1.0973 1.0979 1.0965 1.5122 1.1062 1.1045 1.0975 1.101 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 13 7 7 7 9 9 10 1 1 1 6 6 8 7 7 7 11 11 13 6 6 6 14 14 21 6 6 6 15 15 23 3 3 8 1 1 4 2 2 5 9 9 9 25 25 26 10 10 10 28 28 29 2 2 2 17 17 31 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">12 16 9 10 18 10 18 18 6 8 19 8 19 19 11 13 20 13 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 12 12 4 11 11 5 8 8 25 26 27 26 27 27 28 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">112.7215 118.1456 109.3806 110.324 108.489 112.6202 107.6992 108.2053 106.649 105.7492 104.0645 114.7149 112.7681 111.8961 105.4519 111.207 110.8056 113.5422 107.1617 108.5934 112.3722 110.0835 109.0076 109.956 109.379 105.8244 114.4846 108.0927 109.751 109.1716 109.5396 105.3964 128.4495 126.1094 105.427 120.7129 108.4546 130.8271 124.0425 108.1104 127.8291 111.8149 110.8576 111.9057 107.0983 107.6448 107.2709 112.5167 111.5699 110.9986 107.3016 107.0989 107.0688 109.9089 100.2922 108.2957 113.5646 112.9917 110.9386 111.3494 111.3768 111.772 107.252 107.6043 107.2496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">12 12 12 7 7 16 16 13 13 13 9 9 9 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 1 1 1 6 6 6 19 19 19 7 7 13 13 20 20 7 7 11 11 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 8 8 2 2 2 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 7 7 12 12 13 13 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">6 8 19 4 11 5 8 17 31 32 1 8 19 1 8 19 1 8 19 14 21 22 14 21 22 14 21 22 15 23 24 15 23 24 15 23 24 11 13 20 11 13 20 11 13 20 3 12 3 12 3 12 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 4 1 4 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-133.5905 -11.0597 106.9809 -178.1858 2.5725 -1.5436 179.8943 75.652 -164.4859 -48.2166 -55.9846 -172.6969 57.6306 179.607 62.8947 -66.7777 61.238 -55.4743 174.8532 166.1515 -70.9287 44.7317 -70.793 52.1268 167.7873 48.4325 171.3523 -72.9873 58.1757 -179.9267 -65.4658 -64.3511 57.5466 172.0074 176.7183 -61.384 53.0768 14.8057 138.2936 -100.8221 132.0317 -104.4804 16.4039 -97.8673 25.6206 146.505 168.0511 -13.2649 46.0584 -135.2576 -73.846 104.838 137.5171 -40.9743 -103.7463 77.7622 15.3416 -163.1498 -59.8229 -179.2561 61.0315 177.1857 57.7524 -61.9599 61.3844 -58.0489 -177.7612 -66.7024 53.9661 173.2944 171.9912 -67.3403 51.988 57.0523 177.7208 -62.951 -174.1711 6.6903 7.1045 -172.034 170.4014 -69.9319 50.0179 58.9769 178.6436 -61.4066 -68.5104 51.1562 171.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8783 LenP2D= 28859.</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= 206 RedAO= T EigKep= 1.89D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 11 out of a maximum of 199</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="99">0.00223 0.00264 0.00352 0.00393 0.00437 0.00546 0.00610 0.00676 0.00725 0.00771 0.01215 0.02134 0.02657 0.03344 0.03467 0.03550 0.03715 0.04233 0.04341 0.04656 0.04756 0.04799 0.04918 0.05056 0.05156 0.05369 0.05415 0.05468 0.05566 0.05615 0.05629 0.05714 0.05867 0.06595 0.08264 0.08507 0.08887 0.11605 0.12336 0.12674 0.13528 0.13721 0.15298 0.15907 0.15980 0.16000 0.16002 0.16006 0.16010 0.16030 0.16060 0.16372 0.18206 0.18539 0.19215 0.21529 0.22032 0.22833 0.23533 0.23584 0.24785 0.25025 0.25192 0.25591 0.26697 0.27414 0.28252 0.29000 0.29211 0.29488 0.29941 0.30358 0.30819 0.30997 0.31401 0.31624 0.32105 0.32327 0.32526 0.32800 0.32836 0.33042 0.33179 0.33313 0.33565 0.33937 0.33963 0.33970 0.34020 0.34055 0.34084 0.34095 0.34262 0.36108 0.47206 0.51334 0.83946 1.03960 1.08712</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.21458101D-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">0.00191498 0.00000195 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000206 0.00000116 0.00000116</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.87344 2.64060 2.61482 2.83975 2.34559 2.33953 2.36703 2.91000 2.93751 2.94718 2.10254 2.92973 2.08770 2.92009 2.87609 2.09275 2.91644 2.09472 2.08836 2.92362 2.09044 2.09610 2.92861 2.09122 2.08806 2.08870 2.08832 2.08711 2.08886 2.89146 2.08038 2.08526 2.08932 2.08455 2.08554 1.95429 2.03764 1.92870 1.93716 1.86281 1.98067 1.87707 1.87163 1.88195 1.83819 1.83991 2.02270 1.95089 1.91722 1.82235 1.98685 1.93854 1.95789 1.85790 1.89590 1.98374 1.91215 1.88737 1.91460 1.90781 1.85347 2.02137 1.87764 1.91003 1.90163 1.90587 1.83837 2.23716 2.17918 1.86673 2.17002 1.88325 2.22982 2.18106 1.92203 2.17980 1.93909 1.92856 1.95917 1.87710 1.88189 1.87473 1.96078 1.94720 1.92083 1.88390 1.87478 1.87269 1.92864 1.80177 1.88931 1.96159 1.95003 1.92583 1.90974 1.93795 1.93808 1.88564 1.88651 1.90445 -2.42865 -0.25898 1.76824 -3.07578 0.07967 -0.03456 3.08203 1.53693 -2.64524 -0.60369 -0.98338 -3.03738 1.03106 3.08651 1.03251 -1.18224 1.05258 -1.00142 3.06702 3.05816 -1.07642 0.93650 -1.03612 1.11249 3.12541 1.03106 -3.10352 -1.09060 1.18228 -2.96938 -0.98059 -1.00211 1.12942 3.11821 -3.07242 -0.94089 1.04790 0.32114 2.46198 -1.67468 2.39926 -1.74309 0.40344 -1.65243 0.48841 2.63493 2.87595 -0.28139 0.71631 -2.44103 -1.35516 1.77069 2.55416 -0.61241 -1.66441 1.45220 0.38451 -2.78206 -0.96322 -3.04533 1.14555 -3.11048 1.09059 -1.00171 1.14702 -0.93510 -3.02739 -1.05503 1.06326 3.14001 3.10942 -1.05548 1.02128 1.11000 -3.05489 -0.97814 -3.02354 0.13253 0.13314 -2.99398 3.06210 -1.14120 0.98105 1.05963 3.13951 -1.02142 -1.11635 0.96354 3.08579</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">0.00002 0.00000 0.00007 -0.00002 -0.00002 0.00000 0.00003 0.00004 0.00001 -0.00010 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00007 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00001 0.00001 0.00004 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00004 -0.00002 0.00008 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="189">-0.00003 -0.00005 -0.00010 -0.00004 -0.00003 -0.00005 -0.00009 0.00012 -0.00009 0.00005 -0.00001 0.00012 0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00005 0.00003 0.00004 0.00003 0.00002 -0.00025 -0.00005 -0.00002 -0.00001 -0.00005 -0.00001 -0.00004 -0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00013 0.00013 0.00033 -0.00016 0.00010 -0.00023 0.00003 -0.00005 0.00025 -0.00016 0.00010 -0.00004 -0.00009 -0.00003 0.00004 0.00001 -0.00013 -0.00005 0.00011 0.00002 -0.00009 -0.00007 0.00020 -0.00013 0.00011 0.00000 -0.00007 -0.00001 0.00008 -0.00009 0.00015 -0.00007 -0.00013 0.00001 0.00007 -0.00010 -0.00003 0.00010 -0.00005 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00006 -0.00003 -0.00006 0.00002 -0.00010 -0.00012 -0.00006 0.00008 0.00003 0.00015 0.00002 0.00007 0.00001 0.00000 -0.00005 -0.00004 -0.00017 -0.00017 -0.00024 -0.00097 0.00042 -0.00025 -0.00034 0.00029 0.00027 0.00035 -0.00127 -0.00122 -0.00105 -0.00110 -0.00104 -0.00088 -0.00100 -0.00095 -0.00078 0.00126 0.00097 0.00104 0.00113 0.00083 0.00091 0.00095 0.00065 0.00072 0.00155 0.00139 0.00134 0.00142 0.00126 0.00121 0.00156 0.00139 0.00134 -0.00015 -0.00018 -0.00024 0.00002 -0.00001 -0.00007 -0.00017 -0.00020 -0.00026 0.00187 0.00035 0.00185 0.00033 0.00178 0.00026 -0.00049 -0.00058 -0.00046 -0.00055 -0.00035 -0.00043 -0.00123 -0.00121 -0.00126 -0.00097 -0.00094 -0.00100 -0.00096 -0.00094 -0.00099 0.00006 0.00003 0.00009 0.00019 0.00016 0.00022 0.00024 0.00021 0.00026 -0.00193 -0.00048 -0.00048 0.00098 -0.00073 -0.00068 -0.00069 -0.00058 -0.00053 -0.00053 -0.00086 -0.00081 -0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="189">0.00013 0.00012 0.00030 0.00008 0.00007 0.00013 0.00024 -0.00011 0.00022 -0.00025 0.00005 -0.00037 -0.00002 -0.00008 -0.00005 0.00001 0.00014 0.00010 -0.00012 -0.00008 -0.00007 0.00000 0.00061 0.00012 0.00004 0.00003 0.00009 0.00003 0.00008 0.00014 -0.00003 0.00002 -0.00001 0.00000 0.00006 -0.00039 -0.00036 -0.00045 0.00034 -0.00018 0.00024 0.00005 -0.00002 -0.00033 0.00017 -0.00007 -0.00015 0.00031 0.00006 -0.00011 0.00011 0.00012 0.00011 -0.00020 -0.00005 0.00010 0.00004 -0.00032 0.00018 -0.00011 0.00011 0.00014 -0.00009 -0.00017 0.00004 -0.00016 0.00026 0.00040 -0.00019 -0.00023 0.00025 0.00002 -0.00032 0.00007 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00002 -0.00009 -0.00005 0.00003 -0.00014 0.00005 0.00020 -0.00008 0.00032 0.00026 0.00015 -0.00021 -0.00007 -0.00040 -0.00014 -0.00017 0.00003 0.00001 0.00014 0.00014 -0.00099 -0.00125 -0.00114 -0.00322 0.00048 0.00032 0.00118 -0.00137 -0.00131 -0.00158 -0.00062 -0.00051 -0.00074 -0.00084 -0.00073 -0.00096 -0.00089 -0.00078 -0.00101 -0.00142 -0.00109 -0.00111 -0.00114 -0.00081 -0.00084 -0.00100 -0.00067 -0.00069 0.00000 0.00008 0.00025 0.00014 0.00022 0.00039 -0.00005 0.00003 0.00020 0.00147 0.00160 0.00170 0.00109 0.00121 0.00132 0.00144 0.00157 0.00168 0.00062 -0.00113 0.00049 -0.00126 0.00062 -0.00113 0.00080 0.00166 0.00081 0.00167 0.00060 0.00146 0.00292 0.00288 0.00297 0.00266 0.00262 0.00271 0.00249 0.00245 0.00254 -0.00084 -0.00079 -0.00096 -0.00085 -0.00080 -0.00097 -0.00110 -0.00104 -0.00122 -0.00125 0.00261 0.00042 0.00427 0.00221 0.00203 0.00211 0.00182 0.00164 0.00172 0.00257 0.00239 0.00247</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">0.00010 0.00007 0.00020 0.00004 0.00004 0.00008 0.00015 0.00001 0.00012 -0.00021 0.00005 -0.00025 -0.00002 -0.00005 -0.00005 0.00003 0.00008 0.00006 -0.00009 -0.00004 -0.00004 0.00001 0.00037 0.00006 0.00002 0.00002 0.00004 0.00002 0.00004 0.00009 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00025 -0.00023 -0.00012 0.00017 -0.00008 0.00001 0.00009 -0.00008 -0.00009 0.00001 0.00003 -0.00019 0.00022 0.00003 -0.00007 0.00013 -0.00001 0.00006 -0.00009 -0.00003 0.00000 -0.00003 -0.00013 0.00005 0.00000 0.00011 0.00007 -0.00010 -0.00009 -0.00004 -0.00001 0.00019 0.00027 -0.00017 -0.00016 0.00015 -0.00001 -0.00022 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00002 -0.00009 0.00002 0.00013 -0.00006 0.00022 0.00014 0.00009 -0.00013 -0.00004 -0.00025 -0.00013 -0.00010 0.00003 0.00001 0.00009 0.00010 -0.00116 -0.00142 -0.00138 -0.00418 0.00090 0.00007 0.00084 -0.00108 -0.00105 -0.00123 -0.00189 -0.00172 -0.00179 -0.00194 -0.00178 -0.00184 -0.00189 -0.00173 -0.00179 -0.00016 -0.00012 -0.00007 -0.00002 0.00002 0.00007 -0.00005 -0.00001 0.00003 0.00155 0.00146 0.00159 0.00157 0.00148 0.00160 0.00151 0.00142 0.00154 0.00132 0.00142 0.00146 0.00111 0.00121 0.00125 0.00127 0.00137 0.00142 0.00248 -0.00078 0.00234 -0.00093 0.00240 -0.00086 0.00031 0.00108 0.00035 0.00113 0.00025 0.00103 0.00169 0.00167 0.00171 0.00169 0.00168 0.00171 0.00153 0.00151 0.00155 -0.00078 -0.00075 -0.00088 -0.00066 -0.00063 -0.00076 -0.00086 -0.00083 -0.00096 -0.00319 0.00212 -0.00006 0.00525 0.00148 0.00134 0.00142 0.00124 0.00111 0.00119 0.00171 0.00158 0.00166</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.87354 2.64067 2.61502 2.83979 2.34563 2.33961 2.36718 2.91001 2.93763 2.94697 2.10259 2.92948 2.08769 2.92004 2.87604 2.09278 2.91652 2.09477 2.08828 2.92359 2.09039 2.09611 2.92897 2.09129 2.08808 2.08873 2.08836 2.08714 2.08890 2.89155 2.08038 2.08527 2.08931 2.08454 2.08557 1.95404 2.03741 1.92858 1.93733 1.86274 1.98068 1.87716 1.87155 1.88186 1.83820 1.83994 2.02252 1.95110 1.91724 1.82229 1.98697 1.93853 1.95795 1.85781 1.89587 1.98374 1.91212 1.88725 1.91464 1.90781 1.85358 2.02144 1.87754 1.90994 1.90159 1.90586 1.83857 2.23743 2.17901 1.86658 2.17017 1.88324 2.22960 2.18108 1.92205 2.17978 1.93908 1.92858 1.95920 1.87711 1.88190 1.87468 1.96077 1.94722 1.92074 1.88391 1.87491 1.87263 1.92886 1.80191 1.88940 1.96146 1.94999 1.92558 1.90961 1.93785 1.93811 1.88565 1.88661 1.90455 -2.42981 -0.26041 1.76686 -3.07996 0.08058 -0.03449 3.08287 1.53585 -2.64629 -0.60492 -0.98527 -3.03911 1.02927 3.08457 1.03073 -1.18408 1.05069 -1.00314 3.06523 3.05801 -1.07654 0.93643 -1.03613 1.11251 3.12548 1.03101 -3.10354 -1.09057 1.18383 -2.96792 -0.97901 -1.00054 1.13090 3.11981 -3.07091 -0.93947 1.04944 0.32246 2.46340 -1.67321 2.40036 -1.74188 0.40469 -1.65116 0.48978 2.63635 2.87843 -0.28218 0.71865 -2.44195 -1.35275 1.76983 2.55447 -0.61133 -1.66406 1.45333 0.38476 -2.78103 -0.96153 -3.04366 1.14726 -3.10879 1.09226 -1.00000 1.14855 -0.93358 -3.02585 -1.05581 1.06250 3.13914 3.10876 -1.05612 1.02052 1.10914 -3.05573 -0.97909 -3.02672 0.13465 0.13308 -2.98873 3.06357 -1.13986 0.98247 1.06087 3.14062 -1.02023 -1.11464 0.96511 3.08745</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">0.000098 0.000021 0.009444 0.001915</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.128096e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 12 13 16 11 12 13 7 9 10 18 8 19 11 13 20 14 21 22 15 23 24 12 25 26 27 28 29 30 17 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.5206 1.3973 1.3837 1.5027 1.2412 1.238 1.2526 1.5399 1.5545 1.5596 1.1126 1.5503 1.1048 1.5452 1.522 1.1074 1.5433 1.1085 1.1051 1.5471 1.1062 1.1092 1.5498 1.1066 1.105 1.1053 1.1051 1.1045 1.1054 1.5301 1.1009 1.1035 1.1056 1.1031 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 13 7 7 7 9 9 10 1 1 1 6 6 8 7 7 7 11 11 13 6 6 6 14 14 21 6 6 6 15 15 23 3 3 8 1 1 4 2 2 5 9 9 9 25 25 26 10 10 10 28 28 29 2 2 2 17 17 31 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">12 16 9 10 18 10 18 18 6 8 19 8 19 19 11 13 20 13 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 12 12 4 11 11 5 8 8 25 26 27 26 27 27 28 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">111.9725 116.7483 110.5065 110.9909 106.7313 113.4842 107.5484 107.2366 107.8275 105.3204 105.4191 115.8924 111.7775 109.8485 104.4132 113.8379 111.0703 112.1788 106.4498 108.627 113.66 109.5582 108.1384 109.6984 109.3094 106.1958 115.816 107.5809 109.4369 108.9554 109.1983 105.3311 128.1797 124.8578 106.956 124.3329 107.9022 127.7594 124.9655 110.1243 124.8934 111.1016 110.4985 112.2523 107.5499 107.8244 107.4142 112.3445 111.5666 110.0555 107.9393 107.4171 107.2975 110.5031 103.2337 108.2494 112.3908 111.7284 110.342 109.42 111.0365 111.0438 108.0391 108.0893 109.117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">12 12 12 7 7 16 16 13 13 13 9 9 9 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 9 9 9 18 18 18 1 1 1 6 6 6 19 19 19 7 7 13 13 20 20 7 7 11 11 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 8 8 2 2 2 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">7 7 7 12 12 13 13 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 8 19 4 11 5 8 17 31 32 1 8 19 1 8 19 1 8 19 14 21 22 14 21 22 14 21 22 15 23 24 15 23 24 15 23 24 11 13 20 11 13 20 11 13 20 3 12 3 12 3 12 2 5 2 5 2 5 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 4 1 4 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-139.1516 -14.8386 101.3128 -176.229 4.565 -1.9803 176.5872 88.0597 -151.5613 -34.5888 -56.3435 -174.0291 59.0754 176.8439 59.1583 -67.7372 60.3086 -57.377 175.7276 175.2197 -61.6743 53.6576 -59.3651 63.7409 179.0728 59.0753 -177.8187 -62.4869 67.7394 -170.133 -56.1839 -57.4165 64.7112 178.6602 -176.0365 -53.9089 60.0402 18.4001 141.0613 -95.9519 137.4672 -99.8715 23.1152 -94.6773 27.9839 150.9706 164.7795 -16.1227 41.0416 -139.8606 -77.6447 101.4531 146.3427 -35.0886 -95.3636 83.2052 22.0307 -159.4005 -55.1883 -174.4848 65.6354 -178.2175 62.486 -57.3939 65.7194 -53.577 -173.4569 -60.4489 60.92 179.9095 178.1564 -60.4747 58.5148 63.5985 -175.0326 -56.0431 -173.236 7.5933 7.6283 -171.5424 175.4453 -65.3861 56.21 60.7121 179.8807 -58.5232 -63.9621 55.2066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.905734"
                                 y3="0.947733"
                                 z3="-0.642716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.503106"
                                 y3="0.058601"
                                 z3="0.760182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.72534"
                                 y3="3.067567"
                                 z3="0.351219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.187091"
                                 y3="3.163632"
                                 z3="-0.520208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.935064"
                                 y3="0.066213"
                                 z3="-1.440225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.500952"
                                 y3="-1.211952"
                                 z3="0.361785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.857849"
                                 y3="-0.070928"
                                 z3="-0.442348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.30246"
                                 y3="0.656248"
                                 z3="0.280184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.748841"
                                 y3="-1.72557"
                                 z3="-0.386383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.46912"
                                 y3="-2.326533"
                                 z3="0.629266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.009179"
                                 y3="2.144048"
                                 z3="0.124128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.464376"
                                 y3="2.225885"
                                 z3="-0.373436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.641862"
                                 y3="0.242815"
                                 z3="-0.28352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.627151"
                                 y3="-2.611967"
                                 z3="0.490081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.148241"
                                 y3="-2.931422"
                                 z3="-0.627649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.882024"
                                 y3="-0.348432"
                                 z3="0.457355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.916012"
                                 y3="-1.812992"
                                 z3="0.08213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.839335"
                                 y3="-0.804246"
                                 z3="1.348514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.57646"
                                 y3="-0.377359"
                                 z3="-1.476912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.291567"
                                 y3="0.428898"
                                 z3="1.38525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.44563"
                                 y3="-2.277037"
                                 z3="-1.298058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.342317"
                                 y3="-0.854126"
                                 z3="-0.742185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.970713"
                                 y3="-3.128445"
                                 z3="1.211481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.334423"
                                 y3="-1.942568"
                                 z3="1.289037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.98586"
                                 y3="-2.079003"
                                 z3="1.378419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.51245"
                                 y3="-2.952052"
                                 z3="-0.061426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.093403"
                                 y3="-3.506206"
                                 z3="0.832077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.777012"
                                 y3="-2.216327"
                                 z3="-1.172924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.621898"
                                 y3="-3.286805"
                                 z3="-1.324726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.780032"
                                 y3="-3.792596"
                                 z3="-0.379736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.37014"
                                 y3="-0.128471"
                                 z3="1.425377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.270887"
                                 y3="0.310176"
                                 z3="-0.339424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.946519"
                                 y3="-2.184759"
                                 z3="0.016266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.442723"
                                 y3="-1.987627"
                                 z3="-0.896446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.385388"
                                 y3="-2.433696"
                                 z3="0.81577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1253999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O5/c1-4-7(5-2)10-8(11(14)16-6-3)9(13)12(15)17-10/h7-8,10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,9,10,16,6,8,11,7,13,12,3,5,4,2,1/E:(1,2)(4,5)/CRV:9.3,11.3,12.3,13.1,14.1,15.1/rA:35OOO1O1O1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s6;s3s8;s1s4s11;s2s5s8;s9;s10;s2;s16;s6;s7;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.711321 0.000000 3.521953 3.518747 0.000000 2.237047 5.768758 3.041524 0.000000 4.020551 2.272558 3.698761 5.237614 0.000000 2.416011 4.219657 4.823979 4.516020 4.084991 0.000000 1.475087 3.571957 3.603663 3.497903 2.968995 1.536928 0.000000 2.410981 2.330327 2.449149 3.622909 2.444043 2.597908 1.548275 0.000000 2.814797 5.663994 5.965581 4.923187 5.124455 1.542980 2.513329 3.927825 0.000000 3.795078 3.813152 5.531759 5.866398 3.973428 1.542243 2.527295 3.100674 2.567066 0.000000 2.384557 3.312601 1.190523 2.505658 3.236299 3.687779 2.445149 1.524440 4.779251 4.524382 0.000000 1.378761 4.660807 2.455282 1.192991 4.166343 3.515766 2.376547 2.452078 4.154999 4.766598 1.557444 0.000000 3.634745 1.365646 3.036796 4.821626 1.206284 3.522789 2.524325 1.510856 4.812836 3.448329 2.538999 3.686376 0.000000 4.113146 6.692155 7.156855 6.037549 6.468150 2.548965 3.872381 5.115382 1.524899 3.173957 5.998041 5.369178 6.042412 0.000000 4.389406 4.051136 6.105661 6.528017 3.583132 2.579805 3.037924 3.703960 3.147280 1.525405 5.132729 5.409526 3.524927 3.950311 0.000000 6.032275 1.469284 4.652415 7.079857 2.750162 5.452635 4.832481 3.722103 6.824718 4.782770 4.617621 5.991771 2.432446 7.842982 4.667998 0.000000 6.483805 2.441090 5.837179 7.897940 3.126201 5.457376 5.108778 4.381111 6.681872 4.448872 5.560870 6.743044 3.087361 7.596321 3.993842 1.512245 0.000000 2.653081 4.466255 4.750062 4.399672 4.772929 1.119983 2.169852 2.803865 2.164696 2.170752 3.688979 3.505339 3.984797 2.683477 3.518601 5.808260 5.978739 0.000000 2.053953 3.831237 4.111479 4.006000 2.550658 2.220819 1.115080 2.219962 2.779598 2.871722 3.043648 2.963601 2.594177 4.262540 2.787414 4.860073 4.967289 3.124119 0.000000 3.034793 2.327818 2.867046 4.153707 3.288758 2.636853 2.216100 1.128263 4.126075 2.956781 2.147536 3.066835 2.154696 5.040291 3.919701 3.789012 4.456545 2.462263 3.097659 0.000000 3.334682 5.846499 6.429616 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5168551 0.3984746 0.2460521</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.13239 0.85922 0.95317 0.90029 1.17029 1.01144 1.24411 0.36682 0.14389 0.43477 1.13236 0.85928 0.95050 0.88425 1.02424 1.23133 1.18438 0.18402 0.44795 0.34760 1.13250 0.85911 0.98710 0.82135 1.22157 1.20582 0.96481 0.30893 0.24891 0.30650 1.13248 0.85915 0.98230 0.82513 1.19729 1.17655 1.02662 0.31695 0.27372 0.33885 1.13244 0.85919 0.97321 0.83674 1.27005 1.04517 1.09872 0.40559 0.36549 0.20965 1.17434 0.81406 0.72624 0.56647 0.87528 0.86096 0.88313 0.01304 0.02094 0.08029 1.17445 0.81390 0.74159 0.62366 0.77338 0.81516 0.95562 0.02379 0.02091 0.19402 1.17417 0.81392 0.71989 0.65765 0.88155 0.88461 0.92442 0.07666 0.02838 0.18823 1.17425 0.81422 0.72008 0.63833 0.87141 0.91437 0.88654 0.11090 0.14398 0.13194 1.17426 0.81424 0.72046 0.64524 0.89285 0.88911 0.88765 0.13943 0.12719 0.13905 1.17457 0.81373 0.79227 0.39219 0.88440 0.90242 0.70596 0.11871 0.08203 0.14467 1.17453 0.81385 0.80364 0.26292 0.90120 0.82100 0.77118 0.14741 0.05678 0.14627 1.17450 0.81390 0.80288 0.21087 0.88108 0.76372 0.84722 0.04179 0.15226 0.06176 1.17421 0.81433 0.72508 0.68071 0.90828 0.90875 0.90619 0.20196 0.20059 0.20516 1.17419 0.81434 0.72269 0.69260 0.92045 0.91997 0.88979 0.21367 0.22108 0.15708 1.17442 0.81418 0.75357 0.59555 0.68946 0.91768 0.98062 0.06834 0.08277 0.18677 1.17418 0.81439 0.72707 0.67537 0.93657 0.86199 0.94045 0.22198 0.10277 0.22182 0.51115 0.27655 0.50966 0.18803 0.49202 0.19422 0.51514 0.28965 0.50871 0.24113 0.51294 0.27198 0.51656 0.26314 0.51444 0.26594 0.51381 0.25841 0.51652 0.26940 0.51647 0.24222 0.51431 0.25914 0.51396 0.26591 0.51388 0.25953 0.51113 0.25441 0.50945 0.26141 0.50888 0.23469 0.51037 0.26372</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7492 -5.7921 2.0909</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7437</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.3712 -116.2279 -103.5032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2411 -0.3123 1.0375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3296 -10.5272 2.1976 -4.2411 -0.3123 1.0375</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.9724 -9.1492 23.8159 -20.4876 -16.8682 21.3968 10.5814 23.6974 6.3710 10.7551</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2896.7307 -2597.9925 -365.9496 1.9395 17.2142 -36.4119 45.4534 26.1236 46.1396 -976.6631 -600.5282 -447.0488 32.4819 33.3265 5.6382</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="1.959182"
                                 y3="1.088248"
                                 z3="-0.510871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.585018"
                                 y3="0.12284"
                                 z3="0.743755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.908143"
                                 y3="3.061826"
                                 z3="0.268749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.019789"
                                 y3="3.415628"
                                 z3="-0.383189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.858938"
                                 y3="-0.10399"
                                 z3="-1.467917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.575323"
                                 y3="-1.201172"
                                 z3="0.342565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.924867"
                                 y3="-0.021088"
                                 z3="-0.402833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.29966"
                                 y3="0.626921"
                                 z3="0.293003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.871765"
                                 y3="-1.65633"
                                 z3="-0.384362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.54982"
                                 y3="-2.354925"
                                 z3="0.565026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.0841"
                                 y3="2.146566"
                                 z3="0.114121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.399523"
                                 y3="2.348645"
                                 z3="-0.285578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.638878"
                                 y3="0.166991"
                                 z3="-0.264962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.647074"
                                 y3="-2.760339"
                                 z3="0.365222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.078457"
                                 y3="-3.09264"
                                 z3="-0.710574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.986937"
                                 y3="-0.238303"
                                 z3="0.340761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.177836"
                                 y3="-1.756219"
                                 z3="0.366698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.869003"
                                 y3="-0.822911"
                                 z3="1.346849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.668002"
                                 y3="-0.285632"
                                 z3="-1.444246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.285911"
                                 y3="0.434456"
                                 z3="1.383498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.621407"
                                 y3="-2.003974"
                                 z3="-1.406705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.523831"
                                 y3="-0.773011"
                                 z3="-0.510204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.014115"
                                 y3="-3.086719"
                                 z3="1.252494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.334692"
                                 y3="-1.963054"
                                 z3="1.107632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.881478"
                                 y3="-2.449368"
                                 z3="1.401067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.60453"
                                 y3="-2.974073"
                                 z3="-0.143229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.08093"
                                 y3="-3.708248"
                                 z3="0.416456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.425272"
                                 y3="-2.416552"
                                 z3="-1.424989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.921896"
                                 y3="-3.57508"
                                 z3="-1.235626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.641219"
                                 y3="-3.888253"
                                 z3="-0.444263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.605542"
                                 y3="0.275065"
                                 z3="1.092921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.176772"
                                 y3="0.180219"
                                 z3="-0.662458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.234359"
                                 y3="-1.997641"
                                 z3="0.147908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.550204"
                                 y3="-2.247332"
                                 z3="-0.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.930312"
                                 y3="-2.169853"
                                 z3="1.359478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1253999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O5/c1-4-7(5-2)10-8(11(14)16-6-3)9(13)12(15)17-10/h7-8,10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,9,10,16,6,8,11,7,13,12,3,5,4,2,1/E:(1,2)(4,5)/CRV:9.3,11.3,12.3,13.1,14.1,15.1/rA:35OOO1O1O1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s6;s3s8;s1s4s11;s2s5s8;s9;s10;s2;s16;s6;s7;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.812053 0.000000 3.567123 3.416896 0.000000 2.331667 5.772062 3.020428 0.000000 4.112834 2.338832 3.733953 5.348726 0.000000 2.473286 4.384335 4.934187 4.694583 4.034328 0.000000 1.520561 3.695222 3.649014 3.606973 2.981752 1.539905 0.000000 2.441598 2.383304 2.509901 3.689711 2.463010 2.619149 1.550345 0.000000 2.895085 5.849322 6.080727 5.143016 5.095429 1.554462 2.542591 3.966105 0.000000 3.872892 3.999808 5.617350 6.029859 3.873200 1.559581 2.554253 3.112397 2.603997 0.000000 2.384461 3.278185 1.241232 2.506827 3.273820 3.743424 2.446218 1.545247 4.842276 4.568215 0.000000 1.397346 4.678707 2.478149 1.238027 4.246282 3.609248 2.419645 2.487230 4.268147 4.854801 1.549752 0.000000 3.722260 1.383705 3.032967 4.894227 1.252581 3.545708 2.574329 1.521961 4.866688 3.440834 2.545537 3.740577 0.000000 4.292801 6.877135 7.393031 6.430454 6.382222 2.593004 3.937489 5.201486 1.543314 3.130059 6.169476 5.619320 6.075169 0.000000 4.588772 4.421367 6.309509 6.799522 3.641304 2.631988 3.200867 3.871082 3.157842 1.547114 5.306207 5.615463 3.711200 3.742030 0.000000 6.151532 1.502733 4.513869 7.067962 2.796021 5.644985 4.972518 3.787731 7.041193 5.011242 4.579422 6.008208 2.458566 8.039863 5.077399 0.000000 6.820859 2.492008 5.823577 8.106842 3.387176 5.779922 5.444303 4.552476 7.090201 4.769540 5.661643 6.955739 3.247159 7.889074 4.589398 1.530092 0.000000 2.666793 4.593090 4.895510 4.580500 4.726235 1.112617 2.143759 2.813486 2.167305 2.167616 3.761918 3.597777 3.985357 2.806913 3.548340 5.970429 6.196453 0.000000 2.103778 3.941615 4.077261 4.080747 2.533570 2.203211 1.104764 2.187957 2.803344 2.886713 2.984921 2.969352 2.630071 4.274719 2.960596 4.985674 5.378131 3.085658 0.000000 3.009405 2.406713 2.921115 4.162310 3.300743 2.687566 2.205557 1.107434 4.179429 3.024729 2.140880 3.048052 2.149296 5.168363 4.118046 3.903524 4.580395 2.495189 3.069953 0.000000 3.286776 6.021185 6.397437 5.548118 4.866947 2.190600 2.796041 4.282902 1.108477 2.881382 5.182631 4.657813 4.915963 2.182614 2.852435 7.059847 7.031078 3.089188 2.601903 4.709954 0.000000 2.431545 6.300237 5.912286 4.452299 5.508085 2.169613 2.707680 4.150184 1.105115 3.536003 4.683041 3.782575 5.253314 2.175094 4.158296 7.577710 7.813535 2.487889 3.043966 4.422467 1.770128 0.000000 4.629574 4.849107 6.516704 6.779922 4.954971 2.167536 3.485135 4.054349 2.859401 1.106211 5.467105 5.661924 4.464041 2.797544 2.174655 5.827113 5.432423 2.421686 3.903624 3.755782 3.290450 3.841747 0.000000 4.146305 3.089875 5.126596 6.057751 3.523194 2.194071 2.763914 2.715293 3.549857 1.109209 4.235426 4.851730 2.849913 4.128111 2.180029 4.111174 3.919378 2.492674 3.214221 2.413821 3.880990 4.349918 1.761501 0.000000 4.457068 6.990271 7.388902 6.406843 6.832587 2.827857 4.229912 5.307850 2.199134 3.436253 6.205212 5.659135 6.332086 1.106627 4.397249 8.241664 8.154933 2.588119 4.806661 5.067927 3.109620 2.567303 2.941099 4.254256 0.000000 4.861634 7.878274 8.184825 6.896865 7.195039 3.543342 4.725192 6.099880 2.190221 4.162409 6.947692 6.214794 6.990082 1.104955 4.563033 9.029507 8.881056 3.785622 4.941317 6.153485 2.543666 2.479367 3.853805 5.194490 1.784088 0.000000 5.012447 6.847432 7.859288 7.246727 6.398736 2.925362 4.349137 5.498847 2.212561 2.874035 6.662407 6.325024 6.144786 1.105294 3.265580 7.874071 7.516820 3.264899 4.582437 5.425198 2.537641 3.109739 2.314516 3.897422 1.787488 1.781464 0.000000 4.336456 3.976991 5.754522 6.409211 2.721246 2.933219 2.933585 3.497141 3.539956 2.216926 4.827764 5.228311 3.081103 4.461731 1.105092 4.533001 4.210454 3.935286 2.395085 4.004405 3.074541 4.374182 3.112855 2.574496 5.151288 5.220406 4.165675 0.000000 4.831962 5.467266 7.047035 7.127553 4.453702 2.924567 3.650262 4.635269 2.865002 2.206710 5.964150 6.018408 4.637116 3.263910 1.104453 6.141313 5.646501 3.891095 3.305821 4.939128 2.320771 3.892029 2.537270 3.109421 4.120498 3.887973 2.721862 1.786871 0.000000 5.615343 4.612874 6.991654 7.773761 4.105040 3.571073 4.172446 4.587703 4.162466 2.188226 6.086150 6.564199 4.180009 4.507429 1.105375 5.013205 4.208431 4.348060 3.961426 4.706672 3.888641 5.201608 2.502313 2.491732 5.092193 5.333313 3.824609 1.781673 1.779792 0.000000 6.806542 2.056114 4.702771 7.479107 3.774309 6.398859 5.736759 4.393665 7.862745 5.811477 4.990391 6.500831 3.264448 8.823202 6.044326 1.100892 2.199192 6.571892 5.878933 4.332326 7.979407 8.351956 6.550389 4.821779 8.918912 9.844307 8.683676 5.573090 7.127294 5.950799 0.000000 6.204630 2.124714 4.455866 6.995945 2.470202 6.000409 5.112206 4.018016 7.289178 5.502212 4.606470 5.994930 2.568869 8.421139 5.368510 1.103470 2.192933 6.449418 4.929508 4.403337 7.179126 7.760871 6.425358 4.742195 8.724005 9.345075 8.304124 4.625843 6.358240 5.394461 1.809473 0.000000 7.855172 3.445356 6.657999 9.066874 4.194076 6.858864 6.492006 5.591121 8.130747 5.810194 6.610655 7.942701 4.217058 8.916770 5.491997 2.165299 1.105619 7.298986 6.348526 5.650567 8.008116 8.867847 6.438138 4.992895 9.212651 9.891507 8.493663 5.077087 6.503995 5.002201 2.540404 2.553087 0.000000 6.441476 2.801489 5.967372 7.943180 2.933138 5.283082 4.998246 4.393415 6.449116 4.212522 5.619648 6.755368 3.082093 7.255581 3.739075 2.183976 1.103098 5.868075 4.768683 4.584125 6.258556 7.226938 4.924947 3.561073 7.648540 8.190954 6.838589 3.294337 4.739996 3.340231 3.113376 2.521228 1.787333 0.000000 6.985668 2.728620 6.139516 8.344949 4.068481 5.681942 5.594255 4.705416 7.040804 4.553787 5.914028 7.178452 3.653808 7.665116 4.605093 2.184462 1.103618 5.953693 5.705755 4.479359 7.113670 7.810961 5.029855 3.610357 7.816900 8.703357 7.239714 4.483238 5.679185 4.126077 2.550414 3.109952 1.788322 1.797829 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4910363 0.3826569 0.2329122</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= 200 200 200 200 201 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8728 LenP2D= 28516.</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= 206 RedAO= T EigKep= 2.01D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 200 200 201 201 202 MxSgAt= 35 MxSgA2= 35.</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">-842.646738998008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.780487093145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133748095137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.893075268233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112588175088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.099674537350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.793400730883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.059873890515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.960199353165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.102360438362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042486547847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.122228923175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019868484813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123107606337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000878683162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123144333531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036727194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123157629472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013295941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123078420373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000079209100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123077868223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000552150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123078835522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000967300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123079180684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123079213150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123079214464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123079214969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123079214967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.123079214978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-843.123079215</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.401746669593e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.593382851370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598646455428e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 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">-1.08161521e+00 -2.27877272e+00 8.22609551e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007490839 -0.004606971 -0.002700395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002754860 0.004114981 0.018546234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048051867 0.065714545 0.014962611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036869737 0.068708946 -0.005736121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011516716 -0.005456170 -0.068871861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235496 0.001299142 -0.001961270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000932036 -0.005153208 0.000107803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002763960 -0.013403280 0.006671745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005235034 0.006417774 -0.005388494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816367 -0.003860698 0.011818924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049176826 -0.056893428 -0.015733020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029356764 -0.041232525 0.005600948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014331908 0.007674390 0.056731274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004178492 -0.004548661 -0.000608584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003156961 -0.003903019 -0.005880585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007195888 0.006059313 0.007454850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001224443 -0.010055373 -0.006968229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002328210 0.000700668 -0.005287149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002492576 -0.001665650 0.008433372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000649691 0.002885326 -0.012884135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000069038 0.000212651 0.000058472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002578169 -0.003739424 0.002360837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001448305 0.002055616 -0.000756622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376327 -0.000172945 0.000281683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001249551 0.004007061 0.005018867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004274825 -0.001985932 -0.002576850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002299269 -0.005359677 0.002041722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002410053 0.002266243 -0.002523531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002404308 -0.002174061 -0.002537365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003221922 -0.004349093 0.001753692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005381498 -0.002450469 -0.005492656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002432942 -0.001518870 0.000026059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005311608 -0.000060841 0.000453956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144046 0.001180718 -0.001609578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001267118 -0.000707078 0.005193398</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068871861</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017415602</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142378809369</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142402757896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023948527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142402640724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142402872450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142403014659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142403026203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142403027552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142403027661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142403027655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-843.142403028</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.391906889815e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.543204294727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.574231394217e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.830849 -18.830570 -18.811417 -18.787290 -18.786934 -10.058229 -10.049979 -10.038974 -9.991573 -9.973975 -9.964131 -9.927123 -9.912939 -9.910239 -9.900629 -9.894713 -9.891353 -1.035839 -1.031235 -1.003756 -0.965299 -0.956715 -0.781772 -0.749290 -0.716305 -0.684957 -0.675096 -0.635348 -0.610114 -0.584596 -0.566326 -0.526984 -0.521938 -0.513837 -0.484396 -0.471285 -0.451252 -0.438854 -0.428689 -0.425517 -0.416211 -0.407820 -0.404250 -0.403221 -0.393324 -0.380433 -0.372376 -0.372182 -0.369151 -0.357685 -0.352460 -0.344810 -0.336067 -0.332310 -0.323663 -0.318332 -0.313773 -0.307038 -0.290841 -0.289442 -0.279452 -0.275338 -0.271151 -0.255991 -0.229567 -0.143840 -0.075501 -0.019402 0.014641 0.032724 0.055477 0.068494 0.075231 0.081580 0.084817 0.093876 0.106561 0.110248 0.120499 0.125317 0.127993 0.135189 0.138728 0.144996 0.147294 0.153886 0.155196 0.160227 0.162822 0.168893 0.175047 0.176962 0.179837 0.182965 0.196562 0.203542 0.207361 0.219413 0.225168 0.234278 0.241130 0.247188 0.249488 0.257636 0.262716 0.267647 0.284687 0.287087 0.291271 0.300477 0.301215 0.316286 0.323493 0.332937 0.333817 0.353742 0.357044 0.358778 0.371975 0.386350 0.399042 0.409025 0.413121 0.425168 0.432088 0.439195 0.456767 0.462099 0.463172 0.482761 0.494497 0.510021 0.514202 0.524132 0.526305 0.537699 0.573346 0.581913 0.603704 0.662125 0.675578 0.691180 0.708930 0.737312 0.741259 0.758252 0.780559 0.793936 0.814260 0.820023 0.851569 0.856259 0.860572 0.872778 0.882950 0.900530 0.917248 0.943088 0.951404 0.959466 0.988210 0.994945 1.006301 1.031522 1.050138 1.065351 1.066834 1.075854 1.077119 1.091820 1.100395 1.106119 1.133185 1.150249 1.173324 1.189961 1.212257 1.230993 1.254960 1.283484 1.321949 1.356104 1.441233 1.472188 1.610502 1.650825 1.715304 1.757226 1.762211 22.322365 22.444121 22.461687 22.477856 22.497509 22.566336 22.578918 22.597109 22.641221 22.647728 22.658824 22.670395 41.476625 41.484625 41.507430 41.527194 41.544870</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.115369 29.115407 29.116310 29.116727 29.116746 15.956505 15.955283 15.954559 15.958342 15.959496 15.953048 15.958242 15.958264 15.956772 15.957874 15.957365 15.957450 2.443480 2.503126 2.734019 2.740297 2.816655 1.598179 1.459570 1.557772 1.394639 1.633623 1.700721 1.557410 1.526444 1.363927 1.722795 1.509551 1.530973 1.384120 1.472180 1.586637 1.788160 1.217466 1.552318 1.685671 1.382014 1.873010 1.809200 1.682693 1.577539 1.247678 1.379059 1.127361 1.491673 1.756137 1.709450 1.803330 1.197793 1.190081 1.323495 1.783711 1.451659 1.273745 1.406409 2.221001 2.360252 2.145305 2.432375 2.426883 2.217249 2.364987 2.355514 2.416197 2.200504 1.231143 1.235344 1.178944 1.268954 1.116872 1.146882 1.127484 1.287159 1.501749 2.472237 1.281143 1.505761 1.149162 1.230203 1.288887 1.225944 1.187158 1.408008 1.498608 1.246413 1.785785 1.417294 1.422488 1.451907 1.514351 1.431717 1.339719 1.532886 1.856989 1.684346 1.310358 1.454070 1.485392 1.551968 1.479912 1.449975 2.016988 1.865742 1.551644 1.586631 1.543055 1.651870 2.013011 1.757666 2.013702 1.494452 2.020127 2.062599 1.772168 1.848396 1.920880 2.469606 2.536195 2.326868 2.315811 2.734353 2.095137 2.034565 2.267219 2.469983 2.524857 1.889741 2.413096 2.874505 1.896267 2.177602 1.722597 1.749995 1.875265 2.302988 2.658656 2.600741 2.428233 2.464934 2.514605 2.624352 2.658354 2.675346 2.720868 2.656770 2.710048 2.865264 2.700021 2.698948 2.886898 2.759495 2.879319 2.941967 2.837305 2.879969 2.894508 2.897460 2.833297 2.899815 2.900342 2.620626 2.645074 2.792211 2.733515 2.803778 2.666891 2.839377 2.682189 2.758427 2.871875 2.843019 2.759522 2.827606 2.904172 2.816555 2.910792 2.864408 2.969130 3.209550 5.080889 5.020170 5.164455 5.332213 5.196250 57.412277 57.400697 57.414877 57.411866 57.390728 57.406415 57.409026 57.380706 57.389169 57.384564 57.387889 57.378911 105.846368 105.848254 105.845791 105.840291 105.839186</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.391906889815D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3026.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T01:33:01.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.216391 -0.245904 -0.056599 -0.129036 -0.196262 -0.014742 -0.136493 -0.349467 -0.406002 -0.429469 -0.010944 0.101221 0.250015 -0.725253 -0.725866 -0.263342 -0.676584 0.212296 0.302310 0.313754 0.195211 0.250160 0.215084 0.220304 0.219611 0.227779 0.214083 0.241310 0.226550 0.220133 0.226588 0.234461 0.229144 0.256432 0.225906</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="60">-10.05823 -10.04998 -10.03897 -9.99157 -9.97397 -9.96413 -9.92712 -9.91294 -9.91024 -9.90063 -9.89471 -9.89135 -1.03584 -1.03123 -1.00376 -0.96530 -0.95671 -0.78177 -0.74929 -0.71630 -0.68496 -0.67510 -0.63535 -0.61011 -0.58460 -0.56633 -0.52698 -0.52194 -0.51384 -0.48440 -0.47128 -0.45125 -0.43885 -0.42869 -0.42552 -0.41621 -0.40782 -0.40425 -0.40322 -0.39332 -0.38043 -0.37238 -0.37218 -0.36915 -0.35769 -0.35246 -0.34481 -0.33607 -0.33231 -0.32366 -0.31833 -0.31377 -0.30704 -0.29084 -0.28944 -0.27945 -0.27534 -0.27115 -0.25599 -0.22957</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.14384 -0.07550 -0.01940 0.01464 0.03272 0.05548 0.06849 0.07523 0.08158 0.08482 0.09388 0.10656 0.11025 0.12050 0.12532 0.12799 0.13519 0.13873 0.14500 0.14729 0.15389 0.15520 0.16023 0.16282 0.16889 0.17505 0.17696 0.17984 0.18297 0.19656 0.20354 0.20736 0.21941 0.22517 0.23428 0.24113 0.24719 0.24949 0.25764 0.26272 0.26765 0.28469 0.28709 0.29127 0.30048 0.30122 0.31629 0.32349 0.33294 0.33382 0.35374 0.35704 0.35878 0.37198 0.38635 0.39904 0.40902 0.41312 0.42517 0.43209 0.43920 0.45677 0.46210 0.46317 0.48276 0.49450 0.51002 0.51420 0.52413 0.52631 0.53770 0.57335 0.58191 0.60370 0.66213 0.67558 0.69118 0.70893 0.73731 0.74126 0.75825 0.78056 0.79394 0.81426 0.82002 0.85157 0.85626 0.86057 0.87278 0.88295 0.90053 0.91725 0.94309 0.95140 0.95947 0.98821 0.99494 1.00630 1.03152 1.05014 1.06535 1.06683 1.07585 1.07712 1.09182 1.10039 1.10612 1.13318 1.15025 1.17332 1.18996 1.21226 1.23099 1.25496 1.28348 1.32195 1.35610 1.44123 1.47219 1.61050 1.65082 1.71530 1.75723 1.76221 22.32236 22.44412 22.46169 22.47786 22.49751 22.56634 22.57892 22.59711 22.64122 22.64773 22.65882 22.67039 41.47662 41.48462 41.50743 41.52719 41.54487</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-18.83085 -18.83057 -18.81142 -18.78729 -18.78693 -10.05823 -10.04998 -10.03897 -9.99157 -9.97397 -9.96413 -9.92712 -9.91294 -9.91024 -9.90063 -9.89471 -9.89135 -1.03584 -1.03123 -1.00376 -0.96530 -0.95671 -0.78177 -0.74929 -0.71630 -0.68496 -0.67510 -0.63535 -0.61011 -0.58460 -0.56633 -0.52698 -0.52194 -0.51384 -0.48440 -0.47128 -0.45125 -0.43885 -0.42869 -0.42552 -0.41621 -0.40782 -0.40425 -0.40322 -0.39332 -0.38043 -0.37238 -0.37218 -0.36915 -0.35769 -0.35246 -0.34481 -0.33607 -0.33231 -0.32366 -0.31833 -0.31377 -0.30704 -0.29084 -0.28944 -0.27945 -0.27534 -0.27115 -0.25599 -0.22957 -0.14384 -0.07550 -0.01940 0.01464 0.03272 0.05548 0.06849 0.07523 0.08158 0.08482 0.09388 0.10656 0.11025 0.12050 0.12532 0.12799 0.13519 0.13873 0.14500 0.14729 0.15389 0.15520 0.16023 0.16282 0.16889 0.17505 0.17696 0.17984 0.18297 0.19656 0.20354 0.20736 0.21941 0.22517 0.23428 0.24113 0.24719 0.24949 0.25764 0.26272 0.26765 0.28469 0.28709 0.29127 0.30048 0.30122 0.31629 0.32349 0.33294 0.33382 0.35374 0.35704 0.35878 0.37198 0.38635 0.39904 0.40902 0.41312 0.42517 0.43209 0.43920 0.45677 0.46210 0.46317 0.48276 0.49450 0.51002 0.51420 0.52413 0.52631 0.53770 0.57335 0.58191 0.60370 0.66213 0.67558 0.69118 0.70893 0.73731 0.74126 0.75825 0.78056 0.79394 0.81426 0.82002 0.85157 0.85626 0.86057 0.87278 0.88295 0.90053 0.91725 0.94309 0.95140 0.95947 0.98821 0.99494 1.00630 1.03152 1.05014 1.06535 1.06683 1.07585 1.07712 1.09182 1.10039 1.10612 1.13318 1.15025 1.17332 1.18996 1.21226 1.23099 1.25496 1.28348 1.32195 1.35610 1.44123 1.47219 1.61050 1.65082 1.71530 1.75723 1.76221 22.32236 22.44412 22.46169 22.47786 22.49751 22.56634 22.57892 22.59711 22.64122 22.64773 22.65882 22.67039 41.47662 41.48462 41.50743 41.52719 41.54487</array>
                        <matrix cols="206"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="206">0.58054 0.00068 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06303 0.06247 0.04173 0.07293 0.01000 0.03518 -0.01055 0.01581 -0.00157 -0.00860 -0.02830 -0.00403 -0.01655 0.00676 0.02354 0.00684 -0.00358 0.00715 -0.01470 0.00888 -0.01432 -0.00719 -0.00033 -0.00618 0.00991 0.00523 -0.00102 -0.00421 0.00847 -0.00412 -0.00547 -0.00481 -0.00515 -0.02215 -0.01342 -0.02533 -0.01325 0.00442 -0.00332 -0.00520 -0.00133 0.00221 0.00164 -0.00513 0.01167 0.00637 -0.00175 0.00403 -0.00056 0.00370 0.00431 -0.05260 -0.01188 -0.01224 -0.00185 -0.01000 -0.00427 0.00844 -0.00043 -0.00307 0.00079 0.00042 0.02837 -0.00263 -0.01018 0.00030 -0.00451 -0.00081 -0.00055 -0.00251 0.00937 0.01089 0.00569 0.01031 -0.00170 -0.00381 -0.00048 0.01746 0.00107 0.00328 0.00209 -0.01123 0.01142 -0.00064 0.00383 0.00075 -0.00900 0.00332 -0.00151 0.00413 0.00407 -0.00610 -0.00063 0.00098 0.00270 -0.00622 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13246 0.85918 0.95733 0.91055 1.16476 0.98939 1.23933 0.37319 0.16068 0.43936 1.13242 0.85924 0.95373 0.89975 1.00057 1.23564 1.17421 0.17970 0.45764 0.36028 1.13260 0.85903 0.99048 0.84756 1.20594 1.19741 0.94621 0.31397 0.28260 0.31950 1.13258 0.85906 0.98663 0.85074 1.23335 1.11304 1.01243 0.36380 0.25772 0.35048 1.13254 0.85913 0.97676 0.85747 1.28186 1.03468 1.05799 0.43292 0.37418 0.22472 1.17435 0.81407 0.72580 0.57605 0.87001 0.85333 0.88877 0.01710 0.00740 0.08216 1.17450 0.81388 0.74386 0.62173 0.76859 0.79055 0.96617 0.02633 0.02699 0.19308 1.17420 0.81393 0.72144 0.65494 0.87617 0.87256 0.93182 0.06719 0.04381 0.19490 1.17427 0.81424 0.72078 0.64258 0.86876 0.90421 0.88955 0.12216 0.12701 0.14456 1.17429 0.81425 0.71952 0.66527 0.89163 0.87978 0.88475 0.14157 0.11349 0.15247 1.17467 0.81375 0.79374 0.41324 0.87904 0.88602 0.68382 0.10225 0.07778 0.15866 1.17460 0.81391 0.80255 0.26966 0.88265 0.81901 0.75382 0.14819 0.04067 0.15579 1.17461 0.81393 0.80338 0.23716 0.86325 0.75003 0.83139 0.04230 0.16225 0.05581 1.17424 0.81436 0.72316 0.69457 0.90697 0.89302 0.90484 0.20775 0.18615 0.21150 1.17423 0.81439 0.72193 0.69778 0.91782 0.90910 0.88341 0.22348 0.21616 0.15985 1.17445 0.81418 0.75246 0.61158 0.67877 0.91535 0.97748 0.07151 0.08585 0.18090 1.17422 0.81440 0.72756 0.67764 0.92935 0.85353 0.93759 0.21800 0.10409 0.22462 0.51391 0.27525 0.51166 0.19344 0.50021 0.18456 0.51419 0.28190 0.51213 0.24271 0.51455 0.26042 0.51719 0.26375 0.51054 0.27508 0.51040 0.26508 0.51271 0.26982 0.51085 0.24763 0.51166 0.26040 0.51046 0.27338 0.51495 0.25046 0.51008 0.24814 0.50613 0.26862 0.50853 0.24370 0.50837 0.26335</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.226216 -0.253180 -0.095314 -0.159821 -0.232249 -0.009055 -0.125671 -0.350947 -0.408119 -0.437007 0.017018 0.139163 0.265887 -0.716565 -0.718152 -0.262543 -0.661002 0.210837 0.294902 0.315227 0.203913 0.245162 0.225032 0.219053 0.214377 0.224520 0.217467 0.241522 0.227937 0.216153 0.234588 0.241784 0.225249 0.247772 0.228278</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">-1.02650198e+00 -2.42097093e+00 8.09041244e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6091 -6.1535 2.0564</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9930</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.4348 -118.7964 -103.5334</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5451 -0.8547 0.3210</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1534 -13.2082 2.0548 -4.5451 -0.8547 0.3210</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-82.0818 -25.0294 21.8505 -18.0860 -19.4429 17.2987 12.4840 23.6030 6.6634 10.0559</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2962.7328 -2796.6929 -350.9096 39.5355 36.3770 -8.9542 35.8317 50.4114 25.2971 -1032.7501 -624.3490 -467.1635 20.7449 34.2275 16.3090</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">-843.142403</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.764E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.313E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2922816,-9.8199676,1.527686,-3.3791509,-0.6354387,0.2386615</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.026502 -2.4209709 0.8090412</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="1.95918188"
                        y3="1.08824787"
                        z3="-0.51087082">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005066 0.000022316 0.000043311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000073387 0.000010845 0.000034285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000069050 0.000019823 0.000038708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016787 -0.000005249 0.000095347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010399 -0.000025650 -0.000026671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000040690 -0.000056008 0.000031480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004364 0.000017176 0.000024777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000032935 -0.000025470 -0.000024977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015843 -0.000019709 -0.000017721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014722 0.000041061 0.000009549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000119041 -0.000041463 -0.000071016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007434 0.000027793 -0.000192202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000068567 0.000048069 -0.000016285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005242 -0.000018101 0.000004243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013128 0.000004347 -0.000006021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000037358 -0.000005263 -0.000015140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009391 -0.000030179 0.000006725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005624 -0.000001613 0.000024618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003846 0.000006191 -0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009489 -0.000009589 0.000016016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000027643 -0.000030638 0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012950 -0.000012462 0.000000480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002207 0.000008601 -0.000002003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012065 0.000028845 0.000001139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008084 -0.000000591 0.000007858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001974 -0.000002440 0.000011565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002435 -0.000000658 0.000002123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012759 -0.000012433 0.000011377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000013843 0.000004431 -0.000008385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008077 -0.000009217 0.000013901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004408 0.000014199 0.000006937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011759 0.000013732 0.000004105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005762 0.000024074 -0.000011694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001524 0.000005192 0.000007748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000013099 0.000010035 -0.000004484</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.58501789"
                        y3="0.12283974"
                        z3="0.74375465"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.90814252"
                        y3="3.06182566"
                        z3="0.26874875"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.01978933"
                        y3="3.41562773"
                        z3="-0.38318892"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.85893786"
                        y3="-0.10399017"
                        z3="-1.46791676"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.57532304"
                        y3="-1.20117172"
                        z3="0.34256498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.92486681"
                        y3="-0.02108805"
                        z3="-0.402833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.29965982"
                        y3="0.62692079"
                        z3="0.29300323"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.87176464"
                        y3="-1.65632983"
                        z3="-0.38436205"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.54981954"
                        y3="-2.35492489"
                        z3="0.56502644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.08409973"
                        y3="2.14656623"
                        z3="0.11412134"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.39952296"
                        y3="2.34864529"
                        z3="-0.28557841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.63887768"
                        y3="0.16699109"
                        z3="-0.26496163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.64707445"
                        y3="-2.76033934"
                        z3="0.36522165"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.07845714"
                        y3="-3.09264028"
                        z3="-0.71057369"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.98693734"
                        y3="-0.23830326"
                        z3="0.34076075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.17783648"
                        y3="-1.75621867"
                        z3="0.36669839"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.86900342"
                        y3="-0.82291088"
                        z3="1.34684906"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.66800164"
                        y3="-0.28563239"
                        z3="-1.44424592"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.28591084"
                        y3="0.43445568"
                        z3="1.38349761"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.62140707"
                        y3="-2.00397444"
                        z3="-1.4067047"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.52383063"
                        y3="-0.77301059"
                        z3="-0.51020406"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.01411468"
                        y3="-3.08671871"
                        z3="1.25249367"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.33469173"
                        y3="-1.96305391"
                        z3="1.1076317"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.88147821"
                        y3="-2.44936839"
                        z3="1.40106724"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.60452991"
                        y3="-2.97407335"
                        z3="-0.1432289"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08093009"
                        y3="-3.70824755"
                        z3="0.41645611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.42527165"
                        y3="-2.41655159"
                        z3="-1.42498865"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.92189618"
                        y3="-3.57508003"
                        z3="-1.23562556"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6412191"
                        y3="-3.88825287"
                        z3="-0.44426339"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.60554165"
                        y3="0.27506499"
                        z3="1.09292121"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.17677237"
                        y3="0.18021869"
                        z3="-0.66245768"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.23435864"
                        y3="-1.99764112"
                        z3="0.14790841"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.55020379"
                        y3="-2.24733203"
                        z3="-0.39600027"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.93031154"
                        y3="-2.16985272"
                        z3="1.35947822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1253999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O5/c1-4-7(5-2)10-8(11(14)16-6-3)9(13)12(15)17-10/h7-8,10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,9,10,16,6,8,11,7,13,12,3,5,4,2,1/E:(1,2)(4,5)/CRV:9.3,11.3,12.3,13.1,14.1,15.1/rA:35OOO1O1O1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s6;s3s8;s1s4s11;s2s5s8;s9;s10;s2;s16;s6;s7;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236550</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18O5)]</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="1.95918"
                        y3="1.08825"
                        z3="-0.51087"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.58502"
                        y3="0.12284"
                        z3="0.74376"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.90814"
                        y3="3.06183"
                        z3="0.26875"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.01979"
                        y3="3.41563"
                        z3="-0.38319"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.85894"
                        y3="-0.10399"
                        z3="-1.46792"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.57532"
                        y3="-1.20117"
                        z3="0.34257"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.92487"
                        y3="-0.02109"
                        z3="-0.40283"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.29966"
                        y3="0.62692"
                        z3="0.2930"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.87177"
                        y3="-1.65633"
                        z3="-0.38436"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.54982"
                        y3="-2.35493"
                        z3="0.56503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0841"
                        y3="2.14657"
                        z3="0.11412"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.39952"
                        y3="2.34865"
                        z3="-0.28558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.63888"
                        y3="0.16699"
                        z3="-0.26496"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.64707"
                        y3="-2.76034"
                        z3="0.36522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.07846"
                        y3="-3.09264"
                        z3="-0.71057"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.98694"
                        y3="-0.2383"
                        z3="0.34076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.17784"
                        y3="-1.75622"
                        z3="0.3667"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8690"
                        y3="-0.82291"
                        z3="1.34685"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6680"
                        y3="-0.28563"
                        z3="-1.44425"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.28591"
                        y3="0.43446"
                        z3="1.3835"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.62141"
                        y3="-2.00397"
                        z3="-1.40671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.52383"
                        y3="-0.77301"
                        z3="-0.5102"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.01412"
                        y3="-3.08672"
                        z3="1.25249"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.33469"
                        y3="-1.96305"
                        z3="1.10763"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.88148"
                        y3="-2.44937"
                        z3="1.40107"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.60453"
                        y3="-2.97407"
                        z3="-0.14323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08093"
                        y3="-3.70825"
                        z3="0.41646"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.42527"
                        y3="-2.41655"
                        z3="-1.42499"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9219"
                        y3="-3.57508"
                        z3="-1.23563"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.64122"
                        y3="-3.88825"
                        z3="-0.44426"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.60554"
                        y3="0.27507"
                        z3="1.09292"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.17677"
                        y3="0.18022"
                        z3="-0.66246"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.23436"
                        y3="-1.99764"
                        z3="0.14791"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5502"
                        y3="-2.24733"
                        z3="-0.3960"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.93031"
                        y3="-2.16985"
                        z3="1.35948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C12H18O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1253999999999</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/C12H18O5/c1-4-7(5-2)10-8(11(14)16-6-3)9(13)12(15)17-10/h7-8,10H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,9,10,16,6,8,11,7,13,12,3,5,4,2,1/E:(1,2)(4,5)/CRV:9.3,11.3,12.3,13.1,14.1,15.1/rA:35OOO1O1O1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s6;s3s8;s1s4s11;s2s5s8;s9;s10;s2;s16;s6;s7;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/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-30138.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=000236550-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">000236550</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000290 0.000085 0.098129 0.028989</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">-3.084297e-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">1286.6397661136</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="1.959182"
                                 y3="1.088248"
                                 z3="-0.510871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.585018"
                                 y3="0.12284"
                                 z3="0.743755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.908143"
                                 y3="3.061826"
                                 z3="0.268749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.019789"
                                 y3="3.415628"
                                 z3="-0.383189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.858938"
                                 y3="-0.10399"
                                 z3="-1.467917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.575323"
                                 y3="-1.201172"
                                 z3="0.342565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.924867"
                                 y3="-0.021088"
                                 z3="-0.402833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.29966"
                                 y3="0.626921"
                                 z3="0.293003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.871765"
                                 y3="-1.65633"
                                 z3="-0.384362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.54982"
                                 y3="-2.354925"
                                 z3="0.565026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.0841"
                                 y3="2.146566"
                                 z3="0.114121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.399523"
                                 y3="2.348645"
                                 z3="-0.285578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.638878"
                                 y3="0.166991"
                                 z3="-0.264962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.647074"
                                 y3="-2.760339"
                                 z3="0.365222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.078457"
                                 y3="-3.09264"
                                 z3="-0.710574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.986937"
                                 y3="-0.238303"
                                 z3="0.340761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.177836"
                                 y3="-1.756219"
                                 z3="0.366698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.869003"
                                 y3="-0.822911"
                                 z3="1.346849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.668002"
                                 y3="-0.285632"
                                 z3="-1.444246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.285911"
                                 y3="0.434456"
                                 z3="1.383498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.621407"
                                 y3="-2.003974"
                                 z3="-1.406705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.523831"
                                 y3="-0.773011"
                                 z3="-0.510204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.014115"
                                 y3="-3.086719"
                                 z3="1.252494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.334692"
                                 y3="-1.963054"
                                 z3="1.107632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.881478"
                                 y3="-2.449368"
                                 z3="1.401067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.60453"
                                 y3="-2.974073"
                                 z3="-0.143229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.08093"
                                 y3="-3.708248"
                                 z3="0.416456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.425272"
                                 y3="-2.416552"
                                 z3="-1.424989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.921896"
                                 y3="-3.57508"
                                 z3="-1.235626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.641219"
                                 y3="-3.888253"
                                 z3="-0.444263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.605542"
                                 y3="0.275065"
                                 z3="1.092921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.176772"
                                 y3="0.180219"
                                 z3="-0.662458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.234359"
                                 y3="-1.997641"
                                 z3="0.147908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.550204"
                                 y3="-2.247332"
                                 z3="-0.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.930312"
                                 y3="-2.169853"
                                 z3="1.359478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1253999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O5/c1-4-7(5-2)10-8(11(14)16-6-3)9(13)12(15)17-10/h7-8,10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,9,10,16,6,8,11,7,13,12,3,5,4,2,1/E:(1,2)(4,5)/CRV:9.3,11.3,12.3,13.1,14.1,15.1/rA:35OOO1O1O1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s6;s3s8;s1s4s11;s2s5s8;s9;s10;s2;s16;s6;s7;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.812053 0.000000 3.567124 3.416896 0.000000 2.331668 5.772062 3.020428 0.000000 4.112835 2.338832 3.733954 5.348726 0.000000 2.473286 4.384336 4.934187 4.694583 4.034328 0.000000 1.520561 3.695223 3.649014 3.606973 2.981752 1.539906 0.000000 2.441598 2.383304 2.509901 3.689711 2.463010 2.619149 1.550345 0.000000 2.895086 5.849323 6.080728 5.143017 5.095429 1.554462 2.542591 3.966106 0.000000 3.872892 3.999809 5.617351 6.029859 3.873200 1.559580 2.554253 3.112398 2.603997 0.000000 2.384461 3.278185 1.241232 2.506828 3.273820 3.743424 2.446217 1.545246 4.842276 4.568215 0.000000 1.397346 4.678707 2.478150 1.238027 4.246282 3.609248 2.419645 2.487230 4.268147 4.854801 1.549752 0.000000 3.722260 1.383705 3.032967 4.894228 1.252580 3.545708 2.574329 1.521961 4.866688 3.440834 2.545536 3.740577 0.000000 4.292801 6.877135 7.393031 6.430454 6.382222 2.593004 3.937488 5.201486 1.543313 3.130058 6.169475 5.619319 6.075169 0.000000 4.588772 4.421367 6.309509 6.799522 3.641304 2.631988 3.200866 3.871082 3.157843 1.547114 5.306206 5.615463 3.711200 3.742030 0.000000 6.151532 1.502733 4.513869 7.067961 2.796021 5.644985 4.972518 3.787731 7.041193 5.011242 4.579422 6.008207 2.458566 8.039862 5.077398 0.000000 6.820858 2.492008 5.823577 8.106842 3.387176 5.779922 5.444303 4.552476 7.090201 4.769540 5.661643 6.955739 3.247159 7.889073 4.589397 1.530093 0.000000 2.666793 4.593089 4.895510 4.580500 4.726235 1.112617 2.143758 2.813486 2.167305 2.167616 3.761918 3.597777 3.985357 2.806912 3.548340 5.970428 6.196452 0.000000 2.103778 3.941616 4.077261 4.080747 2.533571 2.203211 1.104764 2.187957 2.803344 2.886713 2.984921 2.969352 2.630071 4.274719 2.960597 4.985674 5.378131 3.085658 0.000000 3.009405 2.406713 2.921115 4.162310 3.300743 2.687566 2.205557 1.107434 4.179430 3.024730 2.140880 3.048052 2.149297 5.168363 4.118047 3.903524 4.580395 2.495189 3.069953 0.000000 3.286776 6.021186 6.397437 5.548118 4.866947 2.190600 2.796041 4.282902 1.108477 2.881382 5.182631 4.657813 4.915963 2.182615 2.852435 7.059847 7.031077 3.089188 2.601903 4.709955 0.000000 2.431545 6.300238 5.912287 4.452300 5.508085 2.169613 2.707680 4.150185 1.105115 3.536002 4.683041 3.782576 5.253314 2.175094 4.158296 7.577710 7.813535 2.487889 3.043966 4.422467 1.770128 0.000000 4.629574 4.849107 6.516704 6.779923 4.954971 2.167536 3.485135 4.054349 2.859401 1.106212 5.467105 5.661924 4.464042 2.797543 2.174656 5.827114 5.432423 2.421686 3.903625 3.755783 3.290450 3.841747 0.000000 4.146306 3.089875 5.126596 6.057751 3.523194 2.194071 2.763915 2.715293 3.549858 1.109209 4.235426 4.851730 2.849914 4.128111 2.180030 4.111174 3.919377 2.492674 3.214222 2.413822 3.880990 4.349919 1.761502 0.000000 4.457068 6.990271 7.388902 6.406843 6.832587 2.827856 4.229911 5.307850 2.199133 3.436252 6.205211 5.659134 6.332086 1.106627 4.397249 8.241663 8.154932 2.588119 4.806661 5.067927 3.109620 2.567302 2.941099 4.254256 0.000000 4.861633 7.878275 8.184825 6.896865 7.195039 3.543341 4.725191 6.099880 2.190221 4.162408 6.947692 6.214794 6.990082 1.104955 4.563034 9.029507 8.881055 3.785623 4.941317 6.153485 2.543667 2.479366 3.853805 5.194490 1.784088 0.000000 5.012447 6.847432 7.859289 7.246728 6.398737 2.925362 4.349137 5.498847 2.212561 2.874034 6.662407 6.325024 6.144786 1.105294 3.265580 7.874071 7.516820 3.264899 4.582438 5.425199 2.537642 3.109739 2.314516 3.897422 1.787488 1.781465 0.000000 4.336457 3.976992 5.754523 6.409212 2.721247 2.933219 2.933586 3.497142 3.539957 2.216926 4.827764 5.228311 3.081103 4.461731 1.105091 4.533001 4.210453 3.935286 2.395086 4.004406 3.074542 4.374183 3.112856 2.574497 5.151288 5.220407 4.165675 0.000000 4.831962 5.467267 7.047035 7.127553 4.453702 2.924567 3.650262 4.635269 2.865003 2.206709 5.964149 6.018408 4.637116 3.263911 1.104453 6.141312 5.646500 3.891095 3.305821 4.939128 2.320771 3.892029 2.537271 3.109421 4.120498 3.887973 2.721863 1.786871 0.000000 5.615344 4.612874 6.991654 7.773762 4.105040 3.571073 4.172446 4.587703 4.162466 2.188226 6.086149 6.564199 4.180009 4.507429 1.105376 5.013205 4.208430 4.348059 3.961427 4.706673 3.888641 5.201608 2.502313 2.491732 5.092192 5.333313 3.824609 1.781673 1.779792 0.000000 6.806542 2.056114 4.702771 7.479107 3.774309 6.398859 5.736760 4.393665 7.862746 5.811478 4.990391 6.500831 3.264448 8.823202 6.044326 1.100892 2.199192 6.571892 5.878934 4.332326 7.979407 8.351957 6.550389 4.821779 8.918912 9.844308 8.683677 5.573090 7.127294 5.950799 0.000000 6.204629 2.124714 4.455866 6.995944 2.470201 6.000409 5.112206 4.018015 7.289179 5.502213 4.606469 5.994929 2.568868 8.421139 5.368510 1.103470 2.192933 6.449417 4.929508 4.403336 7.179125 7.760871 6.425359 4.742195 8.724005 9.345075 8.304124 4.625843 6.358239 5.394461 1.809474 0.000000 7.855172 3.445356 6.657999 9.066874 4.194076 6.858865 6.492006 5.591121 8.130747 5.810195 6.610655 7.942701 4.217058 8.916770 5.491997 2.165300 1.105620 7.298986 6.348527 5.650568 8.008116 8.867848 6.438139 4.992895 9.212652 9.891507 8.493664 5.077087 6.503995 5.002201 2.540404 2.553088 0.000000 6.441477 2.801489 5.967373 7.943180 2.933139 5.283082 4.998247 4.393415 6.449117 4.212522 5.619648 6.755368 3.082092 7.255580 3.739075 2.183976 1.103097 5.868075 4.768684 4.584126 6.258557 7.226938 4.924948 3.561073 7.648540 8.190954 6.838589 3.294337 4.739996 3.340231 3.113376 2.521228 1.787333 0.000000 6.985669 2.728621 6.139516 8.344950 4.068482 5.681943 5.594255 4.705417 7.040805 4.553788 5.914029 7.178452 3.653808 7.665116 4.605093 2.184462 1.103618 5.953694 5.705756 4.479359 7.113670 7.810962 5.029856 3.610357 7.816900 8.703357 7.239714 4.483238 5.679186 4.126077 2.550414 3.109953 1.788323 1.797829 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18O5</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="-1.905651"
                                 y3="1.432099"
                                 z3="0.328808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.578316"
                                 y3="0.013357"
                                 z3="-0.689555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.162756"
                                 y3="3.107731"
                                 z3="-0.379365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.744642"
                                 y3="3.749572"
                                 z3="0.128634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.741554"
                                 y3="-0.070665"
                                 z3="1.492854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.700128"
                                 y3="-0.910572"
                                 z3="-0.43722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.975071"
                                 y3="0.22987"
                                 z3="0.301018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.332585"
                                 y3="0.739196"
                                 z3="-0.357916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.062746"
                                 y3="-1.220335"
                                 z3="0.243713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.777601"
                                 y3="-2.160102"
                                 z3="-0.578327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.251567"
                                 y3="2.27739"
                                 z3="-0.234708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.222465"
                                 y3="2.627678"
                                 z3="0.091268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.598592"
                                 y3="0.178123"
                                 z3="0.273582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.904772"
                                 y3="-2.273801"
                                 z3="-0.506634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.431011"
                                 y3="-2.893883"
                                 z3="0.738867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.922408"
                                 y3="-0.460411"
                                 z3="-0.212934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.972594"
                                 y3="-1.989418"
                                 z3="-0.184589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.914766"
                                 y3="-0.541516"
                                 z3="-1.464665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.788074"
                                 y3="-0.021382"
                                 z3="1.360456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.347115"
                                 y3="0.511731"
                                 z3="-1.441641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.889127"
                                 y3="-1.554347"
                                 z3="1.286313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.634788"
                                 y3="-0.277362"
                                 z3="0.313351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.278326"
                                 y3="-2.869423"
                                 z3="-1.263777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.161577"
                                 y3="-1.869405"
                                 z3="-1.091929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.065352"
                                 y3="-1.978206"
                                 z3="-1.560892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.898545"
                                 y3="-2.381709"
                                 z3="-0.035787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.427348"
                                 y3="-3.270663"
                                 z3="-0.503716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.102637"
                                 y3="-2.242686"
                                 z3="1.454681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.33699"
                                 y3="-3.279068"
                                 z3="1.239519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.222358"
                                 y3="-3.760534"
                                 z3="0.529388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.617187"
                                 y3="-0.031646"
                                 z3="-0.951451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.107704"
                                 y3="-0.02703"
                                 z3="0.78481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.991976"
                                 y3="-2.318757"
                                 z3="0.08889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.270455"
                                 y3="-2.394849"
                                 z3="0.563374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.729922"
                                 y3="-2.412307"
                                 z3="-1.174663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1253999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O5/c1-4-7(5-2)10-8(11(14)16-6-3)9(13)12(15)17-10/h7-8,10H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,17,9,10,16,6,8,11,7,13,12,3,5,4,2,1/E:(1,2)(4,5)/CRV:9.3,11.3,12.3,13.1,14.1,15.1/rA:35OOO1O1O1CCCCCC3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s7;s6;s6;s3s8;s1s4s11;s2s5s8;s9;s10;s2;s16;s6;s7;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4910363 0.3826569 0.2329122</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= 9591 NPrTT= 48616 LenC2= 8728 LenP2D= 28516.</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= 206 RedAO= T EigKep= 2.01D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 202 203 203 MxSgAt= 35 MxSgA2= 35.</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">-842.660371308792</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.773787656689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113416347897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.856360933410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082573276721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-842.082645735906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.773715197504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.091631040987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.008985305081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.131199798638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039568757651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.141323564171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010123765533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142339259282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001015695111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142450790639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111531357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142471043519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020252880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142211526820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000259516699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142211068435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000458385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142211944502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000876067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142212273929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142212346798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142212352454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142212353617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142212353696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142212353701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-843.142212353678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-843.142212354</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.391917068233e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.543205430303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.574231745012e+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=231886693.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148744 IEndB=      148744 NGot=   939524096 MDV=   712072172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072172 LenY=   712029295</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=  21321 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523536 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=231748247.</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= 21321 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 2.25D+02 6.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 1.26D+02 3.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 3.22D-01 8.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 2.13D-04 1.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 2.10D-08 1.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 1.25D-12 7.32D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 4.33D-16 1.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 489 with 108 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 144.14 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">162.997 -6.212 163.031 -3.516 -2.355 106.384</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">244.893 -5.790 276.885 -13.196 -12.777 210.829</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">PT2476S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T01:43:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.83084 -18.83057 -18.81141 -18.78729 -18.78693 -10.05823 -10.04997 -10.03897 -9.99157 -9.97397 -9.96412 -9.92709 -9.91292 -9.91023 -9.90060 -9.89470 -9.89136 -1.03584 -1.03123 -1.00375 -0.96530 -0.95671 -0.78177 -0.74928 -0.71630 -0.68496 -0.67510 -0.63535 -0.61011 -0.58459 -0.56632 -0.52698 -0.52193 -0.51384 -0.48439 -0.47128 -0.45125 -0.43885 -0.42867 -0.42550 -0.41621 -0.40782 -0.40425 -0.40322 -0.39332 -0.38043 -0.37237 -0.37218 -0.36916 -0.35768 -0.35246 -0.34481 -0.33606 -0.33231 -0.32367 -0.31834 -0.31377 -0.30704 -0.29084 -0.28944 -0.27945 -0.27533 -0.27115 -0.25599 -0.22956</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.14384 -0.07549 -0.01940 0.01465 0.03273 0.05549 0.06850 0.07523 0.08163 0.08483 0.09389 0.10657 0.11026 0.12051 0.12532 0.12800 0.13520 0.13877 0.14500 0.14729 0.15394 0.15520 0.16023 0.16283 0.16891 0.17505 0.17697 0.17986 0.18296 0.19657 0.20357 0.20737 0.21943 0.22517 0.23430 0.24116 0.24720 0.24950 0.25766 0.26275 0.26767 0.28474 0.28709 0.29129 0.30050 0.30123 0.31640 0.32350 0.33295 0.33384 0.35386 0.35707 0.35880 0.37201 0.38636 0.39906 0.40904 0.41312 0.42519 0.43209 0.43923 0.45679 0.46212 0.46318 0.48277 0.49453 0.51005 0.51420 0.52412 0.52638 0.53770 0.57335 0.58200 0.60375 0.66220 0.67558 0.69118 0.70896 0.73731 0.74127 0.75825 0.78059 0.79394 0.81431 0.82005 0.85159 0.85627 0.86055 0.87280 0.88301 0.90059 0.91726 0.94310 0.95141 0.95947 0.98821 0.99496 1.00632 1.03154 1.05017 1.06536 1.06684 1.07587 1.07713 1.09179 1.10039 1.10612 1.13319 1.15025 1.17332 1.18996 1.21225 1.23098 1.25496 1.28352 1.32196 1.35609 1.44127 1.47222 1.61048 1.65083 1.71531 1.75724 1.76224 22.32237 22.44413 22.46170 22.47786 22.49752 22.56635 22.57892 22.59711 22.64124 22.64773 22.65885 22.67042 41.47663 41.48463 41.50743 41.52720 41.54487</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.226293 -0.253181 -0.095313 -0.159799 -0.232281 -0.007559 -0.125994 -0.350977 -0.408276 -0.437586 0.016950 0.139178 0.265976 -0.716635 -0.717839 -0.262528 -0.660781 0.210633 0.294842 0.315204 0.203807 0.245142 0.225047 0.219009 0.214380 0.224524 0.217453 0.241482 0.227810 0.216120 0.234583 0.241761 0.225196 0.247715 0.228230</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.226293 -0.253181 -0.095313 -0.159799 -0.232281 0.203073 0.168849 -0.035773 0.040673 0.006470 0.016950 0.139178 0.265976 -0.060278 -0.032428 0.213816 0.040361</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.30599908e-01 -2.53078734e+00 -6.88646601e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62996649e+02 -6.21236655e+00 1.63031024e+02 -3.51570710e+00 -2.35531901e+00 1.06384273e+02</array>
                  </module>
               </property>
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                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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</module>
