<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266847</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.18293"
                        y3="-1.64217"
                        z3="1.5198"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.18294"
                        y3="1.64221"
                        z3="1.51975"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.91145"
                        y3="0.08458"
                        z3="-0.50137"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.91147"
                        y3="-0.08461"
                        z3="-0.50136"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73475"
                        y3="0.01118"
                        z3="-0.31604"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.73476"
                        y3="-0.0112"
                        z3="-0.31604"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.55541"
                        y3="-0.77735"
                        z3="0.52434"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.55542"
                        y3="0.77736"
                        z3="0.52432"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.36914"
                        y3="0.83737"
                        z3="-1.26082"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.36915"
                        y3="-0.83742"
                        z3="-1.26079"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.95829"
                        y3="-0.7231"
                        z3="0.43495"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9583"
                        y3="0.7231"
                        z3="0.43494"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.53749"
                        y3="0.12338"
                        z3="-0.51696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5375"
                        y3="-0.1234"
                        z3="-0.51695"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.75539"
                        y3="0.91529"
                        z3="-1.37499"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7554"
                        y3="-0.91535"
                        z3="-1.37495"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.21198"
                        y3="-1.92798"
                        z3="1.77808"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.21196"
                        y3="1.92807"
                        z3="1.7780"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.62499"
                        y3="0.90851"
                        z3="-1.45569"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.6250"
                        y3="-0.90857"
                        z3="-1.45564"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.74643"
                        y3="1.44206"
                        z3="-1.92546"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.74645"
                        y3="-1.44213"
                        z3="-1.9254"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.57571"
                        y3="-1.33475"
                        z3="1.08948"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.57572"
                        y3="1.33478"
                        z3="1.08944"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.20457"
                        y3="1.56688"
                        z3="-2.11347"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.20459"
                        y3="-1.56697"
                        z3="-2.11341"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.1333"
                        y3="-2.70233"
                        z3="2.55247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.71549"
                        y3="-1.03603"
                        z3="2.16305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.70142"
                        y3="-2.3159"
                        z3="0.88079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.70139"
                        y3="2.31596"
                        z3="0.88069"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.13327"
                        y3="2.70246"
                        z3="2.55236"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.7155"
                        y3="1.03615"
                        z3="2.16301"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.67021"
                        y3="0.67034"
                        z3="-1.21803"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.37695"
                        y3="0.60784"
                        z3="-2.47757"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.41311"
                        y3="1.96639"
                        z3="-1.27729"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.37696"
                        y3="-0.60794"
                        z3="-2.47754"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.41313"
                        y3="-1.96645"
                        z3="-1.27721"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.67022"
                        y3="-0.67039"
                        z3="-1.2180"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C16H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</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/C16H18O4/c1-17-11-5-7-13(15(9-11)19-3)14-8-6-12(18-2)10-16(14)20-4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s9;s10;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-13303.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=000266847.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000266847</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 17 8 18 13 19 14 20 6 7 9 8 10 11 12 15 21 16 22 13 23 14 24 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3703 1.4471 1.3703 1.4471 1.3746 1.4487 1.3746 1.4487 1.4697 1.4147 1.4063 1.4147 1.4063 1.4068 1.4068 1.3931 1.0932 1.3931 1.0932 1.3993 1.088 1.3993 1.088 1.4054 1.4054 1.0824 1.0824 1.098 1.0942 1.0932 1.0932 1.098 1.0942 1.098 1.0937 1.0935 1.0937 1.0935 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 8 13 14 6 6 7 5 5 8 1 1 5 2 2 6 5 5 15 6 6 16 7 7 13 8 8 14 3 3 11 4 4 12 9 9 13 10 10 14 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">17 18 19 20 7 9 9 8 10 10 5 11 11 6 12 12 15 21 21 16 22 22 13 23 23 14 24 24 11 15 15 12 16 16 13 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">121.0869 121.0872 117.9555 117.9554 124.8563 117.3871 117.7006 124.8565 117.387 117.7005 128.7285 109.9733 121.2807 128.7287 109.9732 121.2807 122.4659 118.4535 119.0801 122.466 118.4535 119.08 118.6409 120.3982 120.9591 118.6409 120.3982 120.959 112.8881 125.3861 121.7255 112.8881 125.3861 121.7255 118.1781 120.1656 121.6549 118.1781 120.1656 121.6549 101.3091 110.203 110.802 111.0834 111.1443 111.8395 110.8022 101.3091 110.203 111.1443 111.8394 111.0834 101.7068 110.3301 110.3227 111.0061 111.0362 111.9894 110.3301 110.3227 101.7068 111.9895 111.0061 111.0362</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">17 17 7 7 7 18 18 8 8 8 19 19 13 13 13 20 20 14 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 11 11 4 4 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">7 7 17 17 17 8 8 18 18 18 13 13 19 19 19 14 14 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 11 27 28 29 6 12 30 31 32 11 15 33 34 35 12 16 36 37 38 8 10 8 10 1 11 1 11 15 21 15 21 2 12 2 12 16 22 16 22 13 23 13 23 14 24 14 24 13 25 13 25 14 26 14 26 3 15 3 15 4 16 4 16 9 25 9 25 10 26 10 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-4.4359 177.09 -175.1736 67.1491 -57.1725 -4.4375 177.0882 -57.1712 -175.1723 67.1504 -179.2588 0.9425 179.5744 61.7232 -62.543 -179.2587 0.9427 61.7229 -62.5434 179.574 -87.2485 95.5426 95.5427 -81.6662 3.4823 -178.1958 -179.3169 -0.995 178.4565 -1.7933 1.0433 -179.2065 3.4823 -178.1956 -179.3168 -0.9947 178.4564 -1.7933 1.0431 -179.2066 179.1819 -1.3001 0.5748 -179.9072 179.1819 -1.3001 0.5746 -179.9075 -0.653 179.7696 179.5983 0.0209 -0.6531 179.7697 179.5982 0.0209 -179.9684 -0.1614 0.5164 -179.6766 -179.9683 -0.1614 0.5166 -179.6765 179.9762 -0.453 0.1943 179.765 179.9762 -0.4531 0.1944 179.765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12246 NPrTT= 62602 LenC2= 10746 LenP2D= 34676.</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= 236 RedAO= T EigKep= 4.91D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 185</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="108">0.00300 0.01041 0.01048 0.01071 0.01107 0.01581 0.01742 0.01754 0.01869 0.01980 0.01982 0.02028 0.02033 0.02036 0.02041 0.02052 0.02058 0.02069 0.02087 0.02088 0.02095 0.02120 0.02121 0.02183 0.02384 0.02866 0.04599 0.09859 0.09903 0.09986 0.10139 0.10593 0.10594 0.10658 0.10692 0.13982 0.15758 0.15987 0.15992 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16031 0.16058 0.16126 0.16206 0.16765 0.20305 0.22402 0.23394 0.23501 0.23726 0.24518 0.24595 0.24987 0.24996 0.24998 0.25000 0.25093 0.25658 0.27199 0.32449 0.33900 0.33901 0.33909 0.33957 0.34252 0.34347 0.34389 0.34399 0.34407 0.34427 0.34436 0.34442 0.34483 0.34555 0.35046 0.35129 0.35680 0.35700 0.36332 0.37665 0.37910 0.38417 0.38521 0.38786 0.40719 0.41225 0.42636 0.43309 0.44225 0.44621 0.45330 0.45430 0.45629 0.46142 0.46279 0.49649 0.50102 0.50983 0.54212 0.67734</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.72625813D-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">0.00198458 0.00000210 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">2.65637 2.78738 2.65633 2.78736 2.65336 2.76713 2.65336 2.76713 2.83223 2.70900 2.68601 2.70891 2.68600 2.66944 2.66944 2.66333 2.07165 2.66335 2.07165 2.66496 2.06528 2.66497 2.06528 2.67996 2.67998 2.06600 2.06600 2.08272 2.08212 2.08711 2.08712 2.08272 2.08215 2.07855 2.09312 2.09312 2.09312 2.09312 2.07855 2.10650 2.10619 2.04861 2.04861 2.19193 2.05847 2.03256 2.19174 2.05864 2.03257 2.19945 1.97426 2.10858 2.19913 1.97450 2.10865 2.15583 2.05231 2.07428 2.15579 2.05233 2.07430 2.10912 2.07811 2.09573 2.10907 2.07814 2.09576 2.01356 2.17744 2.09211 2.01356 2.17744 2.09211 2.06702 2.09049 2.12555 2.06704 2.09048 2.12554 1.82949 1.93200 1.94474 1.91699 1.91967 1.91919 1.94470 1.82955 1.93194 1.91970 1.91915 1.91704 1.83455 1.94440 1.94425 1.91403 1.91386 1.91132 1.94440 1.94425 1.83455 1.91132 1.91403 1.91386 -0.64815 2.53895 -2.59426 1.62297 -0.51859 -0.64716 2.54014 -0.51876 -2.59448 1.62268 -3.11830 0.00998 3.13537 1.06360 -1.07632 -3.11829 0.00996 1.06359 -1.07633 3.13536 -1.02943 2.13604 2.13537 -0.98234 0.02138 3.11424 3.14007 -0.05026 -3.12246 -0.02348 0.04022 3.13919 0.02229 3.11493 3.14032 -0.05022 -3.12299 -0.02392 0.04029 3.13936 3.12384 -0.04049 0.02510 -3.13922 3.12352 -0.04068 0.02499 -3.13921 -0.00371 3.12115 -3.10219 0.02268 -0.00382 3.12115 -3.10239 0.02259 -3.14072 0.01349 0.02384 -3.10514 -3.14066 0.01357 0.02377 -3.10519 3.13145 0.00694 -0.02401 3.13466 3.13151 0.00688 -0.02399 3.13458</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">0.00002 -0.00003 0.00008 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00012 0.00001 0.00002 0.00002 0.00004 0.00004 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00018 0.00009 0.00002 0.00002 -0.00011 0.00010 0.00001 0.00006 -0.00005 0.00000 -0.00019 0.00015 0.00004 0.00009 -0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00001 0.00004 0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00001 0.00003 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00008 0.00010 0.00009 -0.00006 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00008 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00005 0.00000 -0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00007 -0.00005 0.00000 -0.00005 -0.00002 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00005 -0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00081 -0.00027 0.00071 0.00071 0.00069 -0.00119 -0.00073 0.00076 0.00081 0.00083 0.00039 0.00000 0.00011 0.00012 0.00009 0.00039 0.00001 0.00012 0.00009 0.00012 0.00109 0.00064 0.00089 0.00044 0.00033 -0.00025 0.00053 -0.00005 0.00016 0.00028 -0.00002 0.00010 -0.00001 -0.00050 0.00043 -0.00006 0.00036 0.00045 -0.00005 0.00004 -0.00049 -0.00046 0.00001 0.00005 -0.00038 -0.00039 0.00005 0.00004 0.00011 0.00019 -0.00001 0.00007 0.00015 0.00019 0.00007 0.00011 -0.00028 0.00009 -0.00032 0.00005 -0.00030 0.00006 -0.00029 0.00007 0.00026 0.00018 -0.00015 -0.00023 0.00024 0.00020 -0.00016 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">0.00004 -0.00028 0.00009 -0.00024 0.00018 -0.00011 0.00018 -0.00011 0.00001 -0.00013 -0.00004 0.00003 -0.00004 -0.00001 0.00000 0.00005 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00009 -0.00013 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00065 -0.00015 -0.00015 -0.00015 -0.00008 0.00005 0.00001 0.00022 -0.00022 0.00000 -0.00025 0.00020 0.00004 0.00026 -0.00019 -0.00006 0.00002 0.00000 -0.00002 0.00008 -0.00002 -0.00006 -0.00011 0.00012 0.00000 -0.00002 0.00007 -0.00005 -0.00009 -0.00005 0.00015 -0.00009 -0.00005 0.00015 -0.00011 -0.00002 0.00013 -0.00014 0.00000 0.00014 0.00019 0.00007 -0.00006 -0.00005 0.00003 -0.00017 0.00000 0.00009 0.00017 -0.00001 -0.00012 -0.00013 0.00005 -0.00003 0.00008 -0.00003 -0.00003 -0.00004 -0.00002 0.00008 0.00005 -0.00004 -0.00003 -0.00003 0.00187 0.00196 -0.00252 -0.00260 -0.00239 0.00024 0.00001 -0.00208 -0.00212 -0.00211 -0.00036 0.00026 -0.00006 -0.00004 -0.00003 -0.00039 0.00028 -0.00002 -0.00001 -0.00004 -0.00161 -0.00198 -0.00091 -0.00127 0.00075 0.00066 0.00006 -0.00003 -0.00051 -0.00041 0.00013 0.00024 -0.00069 -0.00044 -0.00033 -0.00009 0.00034 0.00030 0.00001 -0.00004 -0.00008 0.00002 0.00002 0.00011 0.00042 0.00031 0.00020 0.00009 -0.00020 0.00005 -0.00031 -0.00006 -0.00003 0.00004 0.00001 0.00009 0.00050 -0.00009 0.00040 -0.00019 0.00041 -0.00022 0.00052 -0.00011 -0.00047 -0.00073 0.00018 -0.00008 -0.00056 -0.00063 0.00013 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">0.00002 -0.00025 0.00009 -0.00020 0.00019 -0.00010 0.00019 -0.00010 -0.00006 -0.00015 -0.00003 0.00005 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00009 -0.00014 -0.00005 -0.00005 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00069 -0.00008 -0.00005 -0.00005 -0.00014 0.00012 0.00002 0.00023 -0.00022 0.00000 -0.00034 0.00028 0.00003 0.00030 -0.00021 -0.00010 0.00003 0.00002 -0.00004 0.00010 -0.00001 -0.00009 -0.00010 0.00011 -0.00001 0.00001 0.00006 -0.00007 -0.00012 0.00000 0.00013 -0.00012 0.00000 0.00013 -0.00011 -0.00004 0.00015 -0.00014 -0.00002 0.00017 0.00022 0.00012 -0.00006 -0.00008 0.00000 -0.00018 0.00002 0.00010 0.00023 -0.00006 -0.00012 -0.00018 0.00003 0.00002 0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00004 -0.00003 0.00107 0.00169 -0.00181 -0.00189 -0.00170 -0.00095 -0.00072 -0.00131 -0.00131 -0.00128 0.00003 0.00027 0.00005 0.00007 0.00006 0.00000 0.00029 0.00010 0.00009 0.00008 -0.00052 -0.00134 -0.00002 -0.00083 0.00108 0.00042 0.00058 -0.00008 -0.00035 -0.00012 0.00011 0.00034 -0.00070 -0.00095 0.00010 -0.00014 0.00070 0.00074 -0.00004 0.00000 -0.00057 -0.00044 0.00003 0.00016 0.00005 -0.00007 0.00025 0.00013 -0.00009 0.00024 -0.00032 0.00001 0.00012 0.00024 0.00008 0.00019 0.00022 0.00000 0.00009 -0.00014 0.00011 -0.00016 0.00023 -0.00004 -0.00021 -0.00055 0.00003 -0.00031 -0.00032 -0.00043 -0.00002 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">2.65639 2.78713 2.65642 2.78716 2.65355 2.76703 2.65355 2.76703 2.83218 2.70886 2.68597 2.70895 2.68598 2.66946 2.66946 2.66337 2.07165 2.66336 2.07166 2.66494 2.06525 2.66493 2.06525 2.67987 2.67985 2.06595 2.06595 2.08271 2.08216 2.08711 2.08710 2.08272 2.08213 2.07856 2.09310 2.09309 2.09310 2.09309 2.07856 2.10581 2.10611 2.04856 2.04856 2.19179 2.05859 2.03258 2.19198 2.05842 2.03257 2.19911 1.97454 2.10861 2.19943 1.97430 2.10855 2.15585 2.05233 2.07424 2.15589 2.05232 2.07421 2.10903 2.07822 2.09572 2.10908 2.07819 2.09569 2.01344 2.17744 2.09224 2.01344 2.17744 2.09224 2.06692 2.09045 2.12570 2.06690 2.09046 2.12571 1.82971 1.93212 1.94468 1.91690 1.91967 1.91901 1.94472 1.82966 1.93218 1.91964 1.91904 1.91686 1.83458 1.94443 1.94429 1.91399 1.91384 1.91130 1.94443 1.94429 1.83458 1.91131 1.91399 1.91384 -0.64708 2.54064 -2.59606 1.62107 -0.52029 -0.64811 2.53942 -0.52007 -2.59579 1.62140 -3.11827 0.01024 3.13543 1.06368 -1.07626 -3.11829 0.01025 1.06370 -1.07625 3.13544 -1.02995 2.13471 2.13536 -0.98318 0.02246 3.11465 3.14066 -0.05033 -3.12281 -0.02360 0.04033 3.13953 0.02159 3.11398 3.14043 -0.05036 -3.12229 -0.02318 0.04025 3.13936 3.12327 -0.04092 0.02513 -3.13906 3.12357 -0.04075 0.02524 -3.13908 -0.00380 3.12139 -3.10251 0.02269 -0.00370 3.12139 -3.10231 0.02278 -3.14049 0.01349 0.02393 -3.10528 -3.14055 0.01341 0.02400 -3.10523 3.13124 0.00639 -0.02398 3.13435 3.13118 0.00645 -0.02401 3.13444</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">0.000190 0.000034 0.009157 0.001984</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.712259e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 17 8 18 13 19 14 20 6 7 9 8 10 11 12 15 21 16 22 13 23 14 24 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4057 1.475 1.4057 1.475 1.4041 1.4643 1.4041 1.4643 1.4988 1.4335 1.4214 1.4335 1.4214 1.4126 1.4126 1.4094 1.0963 1.4094 1.0963 1.4102 1.0929 1.4102 1.0929 1.4182 1.4182 1.0933 1.0933 1.1021 1.1018 1.1044 1.1045 1.1021 1.1018 1.0999 1.1076 1.1076 1.1076 1.1076 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-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|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 8 13 14 6 6 7 5 5 8 1 1 5 2 2 6 5 5 15 6 6 16 7 7 13 8 8 14 3 3 11 4 4 12 9 9 13 10 10 14 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">17 18 19 20 7 9 9 8 10 10 5 11 11 6 12 12 15 21 21 16 22 22 13 23 23 14 24 24 11 15 15 12 16 16 13 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">120.6934 120.6756 117.3768 117.3768 125.5886 117.9417 116.4573 125.5776 117.9515 116.4578 126.0193 113.1166 120.8127 126.0008 113.1308 120.8166 123.5199 117.5887 118.8475 123.5177 117.5897 118.8489 120.8438 119.067 120.0764 120.8407 119.0684 120.0782 115.3686 124.7581 119.869 115.3686 124.7581 119.869 118.4317 119.7761 121.785 118.4327 119.7756 121.7846 104.8222 110.6956 111.4253 109.8353 109.9889 109.9613 111.4231 104.8257 110.6922 109.9906 109.9593 109.8381 105.1117 111.4062 111.3974 109.6659 109.6564 109.5108 111.4061 111.3974 105.1117 109.5108 109.6659 109.6563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">17 17 7 7 7 18 18 8 8 8 19 19 13 13 13 20 20 14 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 11 11 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 17 17 17 8 8 18 18 18 13 13 19 19 19 14 14 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 11 27 28 29 6 12 30 31 32 11 15 33 34 35 12 16 36 37 38 8 10 8 10 1 11 1 11 15 21 15 21 2 12 2 12 16 22 16 22 13 23 13 23 14 24 14 24 13 25 13 25 14 26 14 26 3 15 3 15 4 16 4 16 9 25 9 25 10 26 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-37.1361 145.4713 -148.6399 92.9891 -29.7128 -37.0796 145.5395 -29.7225 -148.6525 92.9729 -178.6655 0.5717 179.6436 60.94 -61.6687 -178.6648 0.5709 60.9393 -61.6694 179.643 -58.9818 122.3863 122.3478 -56.2841 1.2249 178.4325 179.9129 -2.8795 -178.9035 -1.3452 2.3042 179.8626 1.2771 178.4723 179.9272 -2.8775 -178.9343 -1.3706 2.3085 179.8723 178.9829 -2.3197 1.4383 -179.8643 178.9647 -2.3305 1.4319 -179.8634 -0.2128 178.8287 -177.7422 1.2994 -0.2191 178.8289 -177.7539 1.294 -179.9497 0.773 1.366 -177.9113 -179.9465 0.7776 1.3617 -177.9142 179.4189 0.3976 -1.3759 179.6028 179.4221 0.3943 -1.3743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-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</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="-1.182927"
                                 y3="-1.642165"
                                 z3="1.519798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.182943"
                                 y3="1.642213"
                                 z3="1.519748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.911454"
                                 y3="0.084578"
                                 z3="-0.501374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.911468"
                                 y3="-0.084605"
                                 z3="-0.501358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.73475"
                                 y3="0.011179"
                                 z3="-0.316043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.734764"
                                 y3="-0.011196"
                                 z3="-0.316039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.555407"
                                 y3="-0.777353"
                                 z3="0.524336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.555421"
                                 y3="0.777364"
                                 z3="0.524316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.369135"
                                 y3="0.837367"
                                 z3="-1.260824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.369151"
                                 y3="-0.837419"
                                 z3="-1.260787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.958288"
                                 y3="-0.723096"
                                 z3="0.434954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.958301"
                                 y3="0.723104"
                                 z3="0.434937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.537486"
                                 y3="0.123376"
                                 z3="-0.51696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.537501"
                                 y3="-0.123403"
                                 z3="-0.516946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.755387"
                                 y3="0.915291"
                                 z3="-1.374991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.755403"
                                 y3="-0.915349"
                                 z3="-1.374948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.211983"
                                 y3="-1.927981"
                                 z3="1.778076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.211963"
                                 y3="1.928074"
                                 z3="1.777998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.624986"
                                 y3="0.908513"
                                 z3="-1.455685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.624999"
                                 y3="-0.908574"
                                 z3="-1.455641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.74643"
                                 y3="1.442056"
                                 z3="-1.925456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.746447"
                                 y3="-1.442131"
                                 z3="-1.925399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.575705"
                                 y3="-1.334748"
                                 z3="1.089483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.575718"
                                 y3="1.33478"
                                 z3="1.089443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.204569"
                                 y3="1.566884"
                                 z3="-2.113472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.204586"
                                 y3="-1.566969"
                                 z3="-2.113405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.133304"
                                 y3="-2.702333"
                                 z3="2.552474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.71549"
                                 y3="-1.036031"
                                 z3="2.163053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.701423"
                                 y3="-2.315904"
                                 z3="0.880787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.701387"
                                 y3="2.315964"
                                 z3="0.880686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.133274"
                                 y3="2.702462"
                                 z3="2.552359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.715495"
                                 y3="1.036154"
                                 z3="2.163014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.670209"
                                 y3="0.670338"
                                 z3="-1.218032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.37695"
                                 y3="0.607837"
                                 z3="-2.477568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.413113"
                                 y3="1.966394"
                                 z3="-1.277291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.376959"
                                 y3="-0.607936"
                                 z3="-2.477535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.413129"
                                 y3="-1.966448"
                                 z3="-1.277207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.670222"
                                 y3="-0.670388"
                                 z3="-1.2180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O4/c1-17-11-5-7-13(15(9-11)19-3)14-8-6-12(18-2)10-16(14)20-4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s9;s10;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.047775 0.000000 4.579158 6.607029 0.000000 6.607020 4.579156 9.824379 0.000000 2.510920 3.115758 4.181458 5.650070 0.000000 3.115750 2.510924 5.650071 4.181458 1.469684 0.000000 1.370250 3.787308 3.613593 6.584255 1.414743 2.556973 0.000000 3.787302 1.370251 6.584259 3.613592 2.556976 1.414744 3.477700 0.000000 3.730229 3.859075 3.700200 6.393183 1.406287 2.457452 2.414294 3.426858 0.000000 3.859064 3.730231 6.393183 3.700199 2.457450 1.406286 3.426852 2.414294 3.209847 0.000000 2.274529 4.890936 2.311689 7.950938 2.459121 3.835287 1.406772 4.757408 2.799306 4.649230 0.000000 4.890929 2.274527 7.950939 2.311688 3.835288 2.459121 4.757407 1.406771 4.649233 2.799305 6.090773 0.000000 3.579031 5.360736 1.374604 8.451528 2.812167 4.279089 2.413348 5.239242 2.401013 5.054848 1.399330 6.592498 0.000000 5.360728 3.579031 8.451529 1.374603 4.279089 2.812168 5.239240 2.413348 5.054850 2.401012 6.592497 1.399331 7.079290 0.000000 4.170493 4.941495 2.470206 7.780983 2.453928 3.763099 2.812906 4.712691 1.393126 4.482951 2.449772 5.996583 1.405356 6.435493 0.000000 4.941483 4.170494 7.780982 2.470205 3.763097 2.453928 4.712686 2.812906 4.482951 1.393126 5.996580 2.449771 6.435491 1.405355 5.806897 0.000000 1.447126 3.708879 5.957843 5.538864 3.006988 2.886639 2.453462 3.270418 4.402499 3.429731 3.647786 4.046546 4.851162 4.425234 5.179895 4.175640 0.000000 3.708914 1.447126 5.538883 5.957842 2.886659 3.007000 3.270450 2.453467 3.429742 4.402509 4.046575 3.647786 4.425254 4.851165 4.175653 5.179902 3.879290 0.000000 5.923795 7.465883 1.448691 10.626095 5.100823 6.526184 4.829503 7.449554 4.260904 7.211395 3.653484 8.790998 2.419773 9.268077 2.870741 8.576941 7.250732 6.387255 0.000000 7.465872 5.923792 10.626091 1.448692 6.526181 5.100821 7.449548 4.829501 7.211392 4.260901 8.790994 3.653483 9.268073 2.419771 8.576938 2.870738 6.387242 7.250732 11.395787 0.000000 4.644645 3.953729 4.606320 6.030801 2.153545 2.626043 3.403190 3.426619 1.093227 3.180169 3.892523 4.451222 3.393048 4.773534 2.148581 4.257141 5.098221 3.773253 4.930077 6.807444 0.000000 3.953717 4.644647 6.030799 4.606318 2.626039 2.153544 3.426611 3.403190 3.180166 1.093227 4.451218 3.892522 4.773531 3.393047 4.257139 2.148581 3.773252 5.098233 6.807446 4.930074 3.247648 0.000000 2.450523 5.629579 2.515857 8.725006 3.443552 4.723074 2.170641 5.577534 3.887284 5.497518 1.087994 6.881600 2.169849 7.392271 3.436456 6.806779 3.895211 4.736541 3.963540 9.555744 4.980491 5.270867 0.000000 5.629575 2.450520 8.725010 2.515856 4.723076 3.443552 5.577535 2.170641 5.497522 3.887283 6.881602 1.087993 7.392273 2.169849 6.806783 3.436455 4.736511 3.895206 9.555749 3.963539 5.270872 4.980490 7.633429 0.000000 5.252207 5.697036 2.776607 8.437795 3.427970 4.608627 3.895281 5.498979 2.151284 5.237047 3.434987 6.722151 2.177935 7.131723 1.082447 6.498320 6.247484 4.922366 2.593175 9.193580 2.468477 4.969917 4.337756 7.502322 0.000000 5.697025 5.252208 8.437793 2.776607 4.608626 3.427969 5.498973 3.895281 5.237046 2.151284 6.722148 3.434987 7.131721 2.177934 6.498319 1.082448 4.922360 6.247491 9.193582 2.593171 4.969918 2.468477 7.502317 4.337755 7.134305 0.000000 1.980616 4.587303 6.522457 6.245738 4.042902 3.978987 3.266594 4.271315 5.415537 4.421106 4.237831 4.919166 5.557046 5.259351 6.070974 5.049095 1.097954 4.707408 7.890593 7.031449 6.164556 4.692057 4.215137 5.503540 7.151130 5.700197 0.000000 2.094078 2.793805 6.325933 5.060685 3.057084 2.682640 2.812344 2.584443 4.424728 3.491332 4.071965 3.333338 5.158924 3.997378 5.326575 4.085739 1.094213 3.129593 7.555008 6.100366 4.999403 4.108688 4.433524 3.867077 6.358514 4.976503 1.807526 0.000000 2.100722 4.038171 6.259159 4.961199 2.985014 2.597149 2.754538 3.228729 4.337837 2.686655 4.016129 3.811542 5.086466 3.847604 5.242012 3.356893 1.093235 4.432901 7.475254 5.628594 4.908517 2.939419 4.393182 4.651086 6.268844 3.973904 1.807380 1.811761 0.000000 4.038209 2.100724 4.961233 6.259147 2.597173 2.985022 3.228768 2.754537 2.686671 4.337840 3.811583 4.016119 3.847637 5.086458 3.356915 5.242010 4.432902 1.093235 5.628621 7.475241 2.939418 4.908525 4.651129 4.393168 3.973918 6.268842 5.354894 3.858481 4.839636 0.000000 4.587345 1.980616 6.245767 6.522450 3.979008 4.042912 4.271352 3.266596 4.421119 5.415544 4.919203 4.237826 5.259379 5.557044 5.049112 6.070976 4.707411 1.097954 7.031470 7.890586 4.692058 6.164566 5.503581 4.215127 5.700208 7.151133 5.411365 3.853348 5.354892 1.807380 0.000000 2.793853 2.094079 5.060685 6.325954 2.682661 3.057106 2.584478 2.812359 3.491336 4.424753 3.333358 4.071981 3.997381 5.158947 4.085737 5.326600 3.129615 1.094213 6.100359 7.555031 4.108686 4.999429 3.867098 4.433536 4.976494 6.358541 3.853365 2.518267 3.858504 1.811761 1.807527 0.000000 6.553903 8.373289 1.987444 11.628362 6.039681 7.490775 5.594002 8.408818 5.303877 8.179637 4.295623 9.769508 3.256474 10.262499 3.925617 9.559351 7.943078 7.229595 1.098043 12.398450 6.015576 7.744009 4.349822 10.523542 3.690023 10.164586 8.478173 8.300119 8.225791 6.537548 7.815171 6.857398 0.000000 6.215406 7.751172 2.096623 10.499354 5.155406 6.512178 5.053154 7.556310 4.194727 7.005655 4.012991 8.830197 2.731724 9.156756 2.860559 8.346918 7.468404 6.821287 1.093697 11.152879 4.737348 6.480991 4.443194 9.664485 2.402411 8.860314 8.162196 7.832975 7.534814 6.004703 7.561994 6.591481 1.806338 0.000000 6.224137 7.171923 2.096411 10.554887 5.160808 6.529262 5.065166 7.295207 4.198658 7.338988 4.023842 8.634701 2.737297 9.222736 2.859698 8.662484 7.492872 6.032265 1.093539 11.407768 4.740567 7.069531 4.458164 9.316622 2.395094 9.351389 8.199198 7.642663 7.770645 5.194172 6.563895 5.896496 1.806533 1.813188 0.000000 7.751155 6.215401 10.499344 2.096624 6.512168 5.155399 7.556297 5.053149 7.005646 4.194718 8.830187 4.012987 9.156746 2.731719 8.346908 2.860552 6.821270 7.468397 11.152874 1.093698 6.480984 4.737339 9.664474 4.443191 8.860305 2.402403 7.561971 6.591481 6.004675 7.534795 8.162183 7.832989 12.180090 10.822415 11.157662 0.000000 7.171914 6.224136 10.554887 2.096411 6.529262 5.160809 7.295204 5.065165 7.338988 4.198659 8.634700 4.023842 9.222735 2.737296 8.662484 2.859698 6.032259 7.492879 11.407771 1.093538 7.069533 4.740568 9.316620 4.458163 9.351390 2.395093 6.563881 5.896514 5.194154 7.770641 8.199200 7.642694 12.367829 11.157671 11.518453 1.813188 0.000000 8.373281 6.553901 11.628360 1.987444 7.490772 6.039680 8.408814 5.594000 8.179634 5.303874 9.769506 4.295623 10.262496 3.256472 9.559348 3.925614 7.229582 7.943077 12.398450 1.098042 7.744007 6.015572 10.523539 4.349821 10.164583 3.690019 7.815150 6.857408 6.537522 8.225777 8.478165 8.300142 13.407634 12.180095 12.367826 1.806338 1.806533 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7519749 0.1712044 0.1671795</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  </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>
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                              <property dictRef="g:atomicType">
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                                 z3="-1.400005">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.414185"
                                 y3="-0.596524"
                                 z3="-1.399885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.991989"
                                 y3="-0.478942"
                                 z3="0.636555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.9924"
                                 y3="0.480173"
                                 z3="0.63577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.610374"
                                 y3="0.14886"
                                 z3="-0.464456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.610929"
                                 y3="-0.147987"
                                 z3="-0.464965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.815853"
                                 y3="0.683951"
                                 z3="-1.510228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.816502"
                                 y3="-0.684162"
                                 z3="-1.510267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.064594"
                                 y3="-2.05202"
                                 z3="1.883962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.066264"
                                 y3="2.050334"
                                 z3="1.882584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.702471"
                                 y3="0.790021"
                                 z3="-1.568352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.703175"
                                 y3="-0.78867"
                                 z3="-1.568857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.792181"
                                 y3="1.04018"
                                 z3="-2.18618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.792887"
                                 y3="-1.041708"
                                 z3="-2.185764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.601774"
                                 y3="-0.922601"
                                 z3="1.427604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.602059"
                                 y3="0.924622"
                                 z3="1.426472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.262397"
                                 y3="1.171282"
                                 z3="-2.381071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.263162"
                                 y3="-1.171726"
                                 z3="-2.380921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.125502"
                                 y3="-2.824894"
                                 z3="2.646336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.954548"
                                 y3="-1.464477"
                                 z3="2.161027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.216805"
                                 y3="-2.524354"
                                 z3="0.89728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.219404"
                                 y3="2.521626"
                                 z3="0.895543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.122458"
                                 y3="2.824122"
                                 z3="2.64437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.955125"
                                 y3="1.461324"
                                 z3="2.160104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.774173"
                                 y3="0.695909"
                                 z3="-1.339387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.475322"
                                 y3="0.259637"
                                 z3="-2.51384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.43605"
                                 y3="1.860192"
                                 z3="-1.671299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.475542"
                                 y3="-0.259009"
                                 z3="-2.514634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.437341"
                                 y3="-1.859055"
                                 z3="-1.671079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.774868"
                                 y3="-0.693807"
                                 z3="-1.340159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O4/c1-17-11-5-7-13(15(9-11)19-3)14-8-6-12(18-2)10-16(14)20-4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s9;s10;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.323004 0.000000 4.722664 6.662060 0.000000 6.663502 4.722866 10.034318 0.000000 2.530022 3.132899 4.270516 5.767892 0.000000 3.133555 2.529752 5.767883 4.270504 1.498753 0.000000 1.405688 3.459483 3.693767 6.711306 1.433543 2.608069 0.000000 3.460370 1.405670 6.710796 3.693746 2.607895 1.433492 3.368628 0.000000 3.765294 4.214680 3.751843 6.545713 1.421374 2.502590 2.427134 3.673607 0.000000 4.215550 3.765128 6.546144 3.751868 2.502716 1.421371 3.674095 2.427094 3.068793 0.000000 2.351722 4.639017 2.378437 8.083259 2.474893 3.884658 1.412609 4.696632 2.791723 4.855438 0.000000 4.640253 2.351897 8.082875 2.378442 3.884577 2.474892 4.696880 1.412606 4.854926 2.791761 6.060760 0.000000 3.672910 5.410923 1.404097 8.630871 2.870180 4.366003 2.454981 5.345918 2.429158 5.164960 1.410234 6.702006 0.000000 5.412237 3.673015 8.630886 1.404097 4.366013 2.870168 5.346381 2.454946 5.164582 2.429186 6.702343 1.410241 7.227401 0.000000 4.238686 5.247731 2.500638 7.950438 2.493819 3.829598 2.840854 4.936034 1.409375 4.420974 2.447860 6.195372 1.418176 6.564162 0.000000 5.248874 4.238646 7.950823 2.500648 3.829686 2.493798 4.936589 2.840799 4.420815 1.409383 6.195929 2.447875 6.564479 1.418187 5.796134 0.000000 1.475018 3.431864 6.009408 5.778987 3.101291 3.067363 2.503670 3.246106 4.469851 3.837124 3.656952 4.067190 4.885113 4.660396 5.225231 4.578737 0.000000 3.429334 1.475007 5.775114 6.009822 3.065128 3.100247 3.242748 2.503422 3.834937 4.469026 4.063212 3.657236 4.656706 4.885217 4.575851 5.224869 4.104440 0.000000 6.063554 7.682892 1.464300 10.819881 5.175359 6.624539 4.904049 7.642249 4.296599 7.252425 3.717337 8.975239 2.450825 9.425324 2.889150 8.645779 7.297582 6.727865 0.000000 7.684340 6.063711 10.820170 1.464301 6.624598 5.175344 7.642873 4.904017 7.252099 4.296616 8.975837 3.717343 9.425542 2.450825 8.645570 2.889158 6.731390 7.297864 11.514383 0.000000 4.671861 4.519475 4.652829 6.185819 2.159951 2.654984 3.417388 3.785414 1.096269 2.857465 3.887765 4.753952 3.420671 4.874597 2.163113 4.056206 5.182839 4.254669 4.955324 6.776092 0.000000 4.520195 4.671634 6.186668 4.652864 2.655211 2.159959 3.786014 3.417349 2.857764 1.096269 4.754732 3.887805 4.875352 3.420708 4.056754 2.163135 4.256033 5.181730 6.776880 4.955353 2.616619 0.000000 2.518582 5.221358 2.579943 8.846499 3.457108 4.768793 2.165638 5.443427 3.884415 5.767223 1.092900 6.788071 2.174395 7.496994 3.439409 7.062734 3.863431 4.641678 4.040019 9.776440 4.980538 5.690665 0.000000 5.222574 2.518899 8.845848 2.579980 4.768656 3.457099 5.443561 2.165651 5.766607 3.884453 6.787888 1.092900 7.496439 2.174420 7.061992 3.439437 4.645789 3.864177 9.775549 4.040056 5.689811 4.980577 7.436897 0.000000 5.331862 6.139301 2.803527 8.608736 3.470678 4.672757 3.933837 5.786958 2.170713 5.094927 3.449989 6.978642 2.199964 7.256345 1.093280 6.415138 6.296749 5.400625 2.599967 9.213175 2.481358 4.623938 4.359532 7.853597 0.000000 6.140473 5.331823 8.609387 2.803532 4.672894 3.470661 5.787621 3.933781 5.094865 2.170715 6.979399 3.450001 7.256878 2.199971 6.415299 1.093280 5.403238 6.296366 9.213646 2.599970 4.623446 2.481380 7.854570 4.359560 6.933441 0.000000 2.054779 4.292107 6.509245 6.552052 4.125144 4.167868 3.304374 4.260849 5.452716 4.869104 4.214197 4.968617 5.537561 5.550399 6.068526 5.524081 1.102127 4.935045 7.869802 7.475796 6.223862 5.231862 4.145901 5.426015 7.147332 6.284052 0.000000 2.130344 2.690308 6.710622 4.987630 3.327634 2.863752 3.052830 2.570546 4.746900 3.693874 4.344013 3.203266 5.507679 3.960472 5.684169 4.189769 1.101812 3.670625 7.956565 6.076035 5.312492 4.370293 4.646677 3.640972 6.735021 5.103400 1.803542 0.000000 2.141415 3.970884 6.034293 5.505727 2.954699 2.839134 2.664314 3.387817 4.203578 3.229120 3.814190 4.098719 4.862890 4.361525 5.028552 3.992620 1.104450 4.688147 7.218189 6.260565 4.819925 3.469189 4.174734 4.861627 6.042363 4.675093 1.807400 1.806837 0.000000 3.967953 2.141381 5.500478 6.034862 2.835915 2.953249 3.383634 2.663954 3.225673 4.202435 4.093618 3.814537 4.356407 4.863051 3.988273 5.028094 4.687842 1.104454 6.255657 7.218605 3.466954 4.818353 4.856563 4.175630 4.671127 6.041881 5.626666 4.343804 5.064799 0.000000 4.289574 2.054815 6.546942 6.510265 4.165577 4.124235 4.257378 3.304292 4.866462 5.452099 4.964004 4.214871 5.545796 5.538125 5.520388 6.068521 4.935416 1.102126 7.470902 7.870702 5.230031 6.222886 5.421103 4.147168 6.280460 7.147333 5.654456 4.395234 5.627381 1.807421 0.000000 2.686484 2.130303 4.984569 6.710405 2.861679 3.326456 2.566639 3.052431 3.692417 4.745724 3.199164 4.343870 3.957426 5.507242 4.187834 5.683301 3.668742 1.101828 6.073658 7.956166 4.369679 5.311053 3.636537 4.646955 5.101950 6.734078 4.392762 3.493875 4.342093 1.806832 1.803585 0.000000 6.766606 8.567494 2.047873 11.855331 6.154567 7.628273 5.725410 8.610704 5.361881 8.289949 4.426007 9.966631 3.327821 10.455961 3.962023 9.690968 8.044242 7.563835 1.099922 12.567452 6.051430 7.809998 4.509981 10.740972 3.693731 10.262599 8.513922 8.755187 8.015395 7.161923 8.243975 6.833273 0.000000 6.352606 8.008331 2.134232 10.702984 5.228469 6.614506 5.127917 7.772831 4.225085 7.031302 4.078901 9.037200 2.773135 9.323304 2.874031 8.405490 7.441444 7.196739 1.107634 11.267241 4.759035 6.410271 4.521377 9.918020 2.397031 8.855934 8.047504 8.134506 7.196295 6.660717 8.032363 6.612260 1.804630 0.000000 6.367763 7.511912 2.134120 10.718301 5.227014 6.605451 5.144295 7.529306 4.225280 7.282502 4.095262 8.846794 2.778168 9.345364 2.876615 8.637377 7.629047 6.442114 1.107629 11.450296 4.743737 6.890961 4.551011 9.599942 2.388124 9.239716 8.294210 8.159650 7.601092 5.851458 7.102898 5.909097 1.804520 1.809197 0.000000 8.009590 6.352779 10.702980 2.134232 6.614471 5.228444 7.773286 5.127882 7.030842 4.225068 9.037557 4.078901 9.323275 2.773131 8.405072 2.874022 7.200063 7.441788 11.266937 1.107634 6.409378 4.758994 9.918632 4.521420 8.855233 2.396990 8.036857 6.614707 6.665378 7.196780 8.048387 8.134261 12.342957 10.963139 11.147424 0.000000 7.513447 6.367819 10.719164 2.134121 6.605653 5.227006 7.530163 5.144253 7.282449 4.225318 8.847796 4.095276 9.346058 2.778174 8.637590 2.876635 6.445306 7.628992 11.450919 1.107629 6.890416 4.743828 9.601270 4.551038 9.239723 2.388169 7.107611 5.910682 5.856030 7.601097 8.294772 8.158830 12.480342 11.148332 11.491885 1.809197 0.000000 8.569011 6.766819 11.855535 2.047874 7.628317 6.154553 8.611324 5.725386 8.289562 5.361898 9.967199 4.426013 10.456108 3.327822 9.690669 3.962031 7.567528 8.044717 12.567330 1.099922 7.809141 6.051461 10.741860 4.510020 10.262005 3.693734 8.249168 6.835815 7.166954 8.016060 8.515096 8.754954 13.620126 12.343166 12.479546 1.804630 1.804520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7184029 0.1698813 0.1575284</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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12246 NPrTT= 62602 LenC2= 10673 LenP2D= 34308.</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= 236 RedAO= T EigKep= 4.64D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38.</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">-919.862611001299</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.964970870323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102359869024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.121239596894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156268726570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.127544664390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006305067496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.136565341150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009020676760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137969987430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001404646280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137986842742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016855312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.138003242061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016399320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137936170982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067071080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137936320315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137936352512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137936434636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137936447900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137936448309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137936448357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.137936448339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-920.137936448</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.168454487763e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256309422638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.865511198625e+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=397907015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188546 IEndB=      188546 NGot=   402653184 MDV=    11402078</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402078 LenY=    11345941</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=  27966 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">5.46801128e-06 6.57188097e-07 -9.93877097e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001916689 -0.008418496 0.010489010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001916822 0.008418317 0.010488768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013572272 -0.002726898 0.002591749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013572901 0.002726762 0.002591244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005248711 -0.000155940 -0.000642580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005249163 0.000156903 -0.000642324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018942270 0.002256216 -0.003960566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018940978 -0.002255715 -0.003961185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002749775 0.002096248 -0.004825857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749823 -0.002096467 -0.004826318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006383850 0.005625078 -0.007574233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006383003 -0.005626073 -0.007574619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239415 -0.006383372 0.008331528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000240269 0.006384170 0.008332440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005014088 0.002942027 -0.004008583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005014297 -0.002942527 -0.004009007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002972624 -0.009073151 0.009454113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972365 0.009072327 0.009453466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007843716 -0.007693412 0.008350907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007843869 0.007694453 0.008350211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002166114 0.000429931 -0.000354688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002166083 -0.000430011 -0.000354675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001131333 -0.001018720 0.001275316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001131389 0.001018899 0.001275492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313707 0.004527936 -0.005127025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003313539 -0.004528080 -0.005126681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007606687 -0.001906836 0.002496601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007275089 0.000913284 0.002356266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006349971 -0.001903456 -0.001814519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006349775 0.001903542 -0.001814963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007606649 0.001907084 0.002496422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007275043 -0.000912827 0.002355962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003939526 0.004830504 -0.005511805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056163 0.001219086 -0.009206353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368685 0.009170094 -0.002318226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056289 -0.001219544 -0.009205828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368530 -0.009170671 -0.002317834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003939654 -0.004830668 -0.005511627</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018942270</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005882844</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">-920.154773337278</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154782163103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008825825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154781881261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000281841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154782249878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154782260948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154782264984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154782265300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154782265285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154782265283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-920.154782265</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.157017673432e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.208715143599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.842513603679e+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=397907015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188546 IEndB=      188546 NGot=   402653184 MDV=    11402078</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402078 LenY=    11345941</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=  27966 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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.157017673432D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5315S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 12:26:25 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.259712 -0.259714 -0.260441 -0.260440 0.143579 0.143578 0.197194 0.197195 -0.331750 -0.331749 -0.530532 -0.530533 0.360802 0.360801 -0.426077 -0.426077 -0.551312 -0.551310 -0.540270 -0.540271 0.253688 0.253688 0.281450 0.281450 0.246352 0.246352 0.231614 0.247395 0.249875 0.249874 0.231614 0.247394 0.244252 0.222598 0.221294 0.222598 0.221295 0.244253</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">1.13230 0.85941 0.93931 0.90821 1.13815 1.18126 1.11548 0.29995 0.36700 0.34831 1.13230 0.85941 0.93934 0.90818 1.13759 1.18171 1.11557 0.29947 0.36736 0.34835 1.13233 0.85936 0.94560 0.90190 1.00973 1.26659 1.15232 0.22286 0.43800 0.33727 1.13233 0.85936 0.94560 0.90190 1.00971 1.26655 1.15239 0.22284 0.43796 0.33733 1.17427 0.81387 0.74030 0.45451 0.89246 0.83737 0.89242 -0.11531 0.14912 -0.05337 1.17427 0.81387 0.74030 0.45447 0.89245 0.83741 0.89243 -0.11529 0.14887 -0.05296 1.17447 0.81379 0.76729 0.38386 0.92844 0.80715 0.78505 -0.06203 0.16877 0.05570 1.17447 0.81379 0.76731 0.38372 0.92845 0.80715 0.78508 -0.06212 0.16863 0.05589 1.17440 0.81394 0.75049 0.57058 0.92382 0.79740 0.88493 0.08066 0.21149 0.15607 1.17440 0.81394 0.75049 0.57057 0.92381 0.79748 0.88485 0.08068 0.21153 0.15616 1.17428 0.81403 0.74326 0.57099 0.90972 0.83954 0.89972 0.15922 0.21984 0.18381 1.17428 0.81403 0.74326 0.57097 0.90971 0.83963 0.89966 0.15922 0.21984 0.18382 1.17448 0.81399 0.77593 0.32402 0.75868 0.84075 0.92783 -0.04250 0.12520 -0.04906 1.17448 0.81399 0.77593 0.32403 0.75867 0.84084 0.92775 -0.04250 0.12504 -0.04892 1.17429 0.81412 0.74117 0.54483 0.91247 0.84009 0.89397 0.06322 0.25686 0.16688 1.17429 0.81412 0.74116 0.54480 0.91247 0.84014 0.89393 0.06322 0.25678 0.16699 1.17436 0.81428 0.74726 0.70449 0.79193 0.86328 0.97398 0.10992 0.15564 0.19804 1.17436 0.81428 0.74725 0.70457 0.79141 0.86384 0.97398 0.10964 0.15596 0.19809 1.17435 0.81432 0.74834 0.68590 0.90545 0.91847 0.81102 0.19491 0.16663 0.11701 1.17435 0.81432 0.74834 0.68590 0.90543 0.91843 0.81108 0.19489 0.16662 0.11704 0.51571 0.23841 0.51571 0.23843 0.50706 0.21681 0.50706 0.21683 0.51543 0.24475 0.51544 0.24475 0.51417 0.25465 0.51323 0.22297 0.51212 0.26118 0.51212 0.26112 0.51418 0.25468 0.51322 0.22283 0.51309 0.24169 0.51182 0.26790 0.51194 0.26852 0.51182 0.26791 0.51194 0.26853 0.51309 0.24169</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.289395 -0.289271 -0.265964 -0.265967 0.214359 0.214175 0.177499 0.177637 -0.363785 -0.363909 -0.514421 -0.514428 0.350672 0.350702 -0.407893 -0.407891 -0.533184 -0.533369 -0.536392 -0.536391 0.245877 0.245858 0.276131 0.276118 0.239819 0.239811 0.231174 0.263801 0.226707 0.226761 0.231143 0.263944 0.245228 0.220278 0.219534 0.220273 0.219533 0.245225</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">-8.33659391e-04 -1.37238869e-03 -1.60631320e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0021 -0.0035 -4.0828</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0828</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.0505 -111.9197 -111.3748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.3261 -0.0021 -0.0102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7312 -3.1381 -2.5931 -13.3261 -0.0021 -0.0102</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0121 -0.0719 2.6214 -0.0339 -0.0132 -101.9892 -0.0123 -0.0377 19.6172 20.9077</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6031.8049 -751.1834 -1344.6181 -98.7804 0.2633 215.1186 0.0757 0.3243 0.0710 -1291.0761 -1206.1187 -312.9728 0.0183 0.1234 27.3130</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">-920.1547823</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.204E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.556E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2610136,-2.333083,-1.9279306,-9.907639,-0.0015302,-0.0075956</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C16H18O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0008337 -0.0013724 -1.6063132</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="-1.14325498"
                        y3="-1.20546941"
                        z3="1.89549803">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000042520 -0.000003937 0.000065146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007742 0.000018779 0.000044829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027554 0.000011739 -0.000014034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000028652 -0.000012023 -0.000015075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005766 -0.000045235 0.000046890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002618 0.000013394 0.000026249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022957 0.000003259 -0.000117590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000049868 -0.000064727 -0.000045207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002654 0.000018165 0.000000697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006241 -0.000023622 0.000004564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000059350 -0.000018038 0.000010228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000057110 0.000014011 0.000023318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000063455 0.000026492 -0.000004931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000074959 -0.000016322 -0.000006183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043167 0.000013469 0.000001473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000041122 -0.000011157 0.000001410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020959 0.000060971 -0.000042327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010230 -0.000023926 -0.000008886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016417 0.000007043 -0.000005930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017662 -0.000006980 -0.000004905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000255 -0.000000147 -0.000000778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000778 -0.000003033 -0.000001587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003628 0.000008250 -0.000012408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002426 -0.000009750 -0.000012253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009296 -0.000007118 0.000001473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008665 0.000005452 0.000002716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000018854 -0.000011598 0.000002226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010989 0.000010343 -0.000004171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010492 -0.000004407 0.000007210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000010221 0.000012342 0.000022832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000013148 0.000010450 0.000004568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000011780 0.000027583 0.000009450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004568 0.000009777 -0.000003773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009768 0.000005939 0.000008127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004667 -0.000003804 0.000006190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010187 -0.000005822 0.000008122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004230 0.000003867 0.000006001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004797 -0.000009678 -0.000003682</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14308747"
                        y3="1.20595965"
                        z3="1.89461782"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.01384802"
                        y3="0.17499169"
                        z3="-0.43181634"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.01442322"
                        y3="-0.17331557"
                        z3="-0.43257435"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.74911553"
                        y3="0.00173637"
                        z3="-0.29272515"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74963206"
                        y3="-0.0023554"
                        z3="-0.29280385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.58489074"
                        y3="-0.5693978"
                        z3="0.7223273"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.58526264"
                        y3="0.56980324"
                        z3="0.72171786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41357264"
                        y3="0.59564852"
                        z3="-1.40000509"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.41418491"
                        y3="-0.59652403"
                        z3="-1.39988523"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.99198903"
                        y3="-0.47894243"
                        z3="0.63655466"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.99239954"
                        y3="0.48017339"
                        z3="0.63576984"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.61037375"
                        y3="0.14886048"
                        z3="-0.46445627"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61092856"
                        y3="-0.14798718"
                        z3="-0.46496467"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.81585317"
                        y3="0.68395118"
                        z3="-1.51022761"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.81650244"
                        y3="-0.68416216"
                        z3="-1.51026713"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.06459359"
                        y3="-2.05201998"
                        z3="1.88396237"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.06626435"
                        y3="2.05033374"
                        z3="1.88258448"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.70247055"
                        y3="0.79002138"
                        z3="-1.56835158"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.70317471"
                        y3="-0.78866967"
                        z3="-1.5688566"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.79218099"
                        y3="1.04017983"
                        z3="-2.18617972"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.79288729"
                        y3="-1.04170752"
                        z3="-2.18576416"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.60177408"
                        y3="-0.92260073"
                        z3="1.42760404"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.60205886"
                        y3="0.92462168"
                        z3="1.42647247"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.2623974"
                        y3="1.17128181"
                        z3="-2.38107057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.26316158"
                        y3="-1.17172581"
                        z3="-2.38092076"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.12550159"
                        y3="-2.82489404"
                        z3="2.64633574"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.95454791"
                        y3="-1.46447732"
                        z3="2.16102696"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.21680522"
                        y3="-2.52435377"
                        z3="0.89728007"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.21940448"
                        y3="2.52162559"
                        z3="0.89554264"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.12245754"
                        y3="2.82412228"
                        z3="2.64437019"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.95512536"
                        y3="1.46132365"
                        z3="2.16010432"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.77417304"
                        y3="0.6959094"
                        z3="-1.33938685"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.47532202"
                        y3="0.25963695"
                        z3="-2.51384018"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.43604952"
                        y3="1.8601916"
                        z3="-1.67129886"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.47554199"
                        y3="-0.25900871"
                        z3="-2.51463431"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43734078"
                        y3="-1.85905527"
                        z3="-1.67107937"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.77486792"
                        y3="-0.69380665"
                        z3="-1.34015915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18O4/c1-17-11-5-7-13(15(9-11)19-3)14-8-6-12(18-2)10-16(14)20-4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s9;s10;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266847</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18O4)]</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="-1.14326"
                        y3="-1.20547"
                        z3="1.8955"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14309"
                        y3="1.20596"
                        z3="1.89462"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.01385"
                        y3="0.17499"
                        z3="-0.43182"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.01442"
                        y3="-0.17332"
                        z3="-0.43257"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.74912"
                        y3="0.00174"
                        z3="-0.29273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74963"
                        y3="-0.00236"
                        z3="-0.2928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.58489"
                        y3="-0.5694"
                        z3="0.72233"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.58526"
                        y3="0.5698"
                        z3="0.72172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41357"
                        y3="0.59565"
                        z3="-1.40001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.41419"
                        y3="-0.59652"
                        z3="-1.39989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.99199"
                        y3="-0.47894"
                        z3="0.63656"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9924"
                        y3="0.48017"
                        z3="0.63577"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.61037"
                        y3="0.14886"
                        z3="-0.46446"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61093"
                        y3="-0.14799"
                        z3="-0.46497"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.81585"
                        y3="0.68395"
                        z3="-1.51023"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8165"
                        y3="-0.68416"
                        z3="-1.51027"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.06459"
                        y3="-2.05202"
                        z3="1.88396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.06626"
                        y3="2.05033"
                        z3="1.88258"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.70247"
                        y3="0.79002"
                        z3="-1.56835"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.70317"
                        y3="-0.78867"
                        z3="-1.56886"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.79218"
                        y3="1.04018"
                        z3="-2.18618"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.79289"
                        y3="-1.04171"
                        z3="-2.18576"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.60177"
                        y3="-0.9226"
                        z3="1.4276"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.60206"
                        y3="0.92462"
                        z3="1.42647"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.2624"
                        y3="1.17128"
                        z3="-2.38107"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.26316"
                        y3="-1.17173"
                        z3="-2.38092"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.1255"
                        y3="-2.82489"
                        z3="2.64634"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.95455"
                        y3="-1.46448"
                        z3="2.16103"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.21681"
                        y3="-2.52435"
                        z3="0.89728"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.2194"
                        y3="2.52163"
                        z3="0.89554"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.12246"
                        y3="2.82412"
                        z3="2.64437"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.95513"
                        y3="1.46132"
                        z3="2.1601"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.77417"
                        y3="0.69591"
                        z3="-1.33939"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.47532"
                        y3="0.25964"
                        z3="-2.51384"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.43605"
                        y3="1.86019"
                        z3="-1.6713"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.47554"
                        y3="-0.25901"
                        z3="-2.51463"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43734"
                        y3="-1.85906"
                        z3="-1.67108"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.77487"
                        y3="-0.69381"
                        z3="-1.34016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C16H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</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/C16H18O4/c1-17-11-5-7-13(15(9-11)19-3)14-8-6-12(18-2)10-16(14)20-4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s9;s10;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-12564.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=000266847-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=3GB</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">000266847</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000172 0.000047 0.059726 0.019013</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.321994e-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">1530.3449612127</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-1.143255"
                                 y3="-1.205469"
                                 z3="1.895498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.143087"
                                 y3="1.20596"
                                 z3="1.894618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.013848"
                                 y3="0.174992"
                                 z3="-0.431816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.014423"
                                 y3="-0.173316"
                                 z3="-0.432574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.749116"
                                 y3="0.001736"
                                 z3="-0.292725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.749632"
                                 y3="-0.002355"
                                 z3="-0.292804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.584891"
                                 y3="-0.569398"
                                 z3="0.722327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.585263"
                                 y3="0.569803"
                                 z3="0.721718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.413573"
                                 y3="0.595649"
                                 z3="-1.400005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.414185"
                                 y3="-0.596524"
                                 z3="-1.399885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.991989"
                                 y3="-0.478942"
                                 z3="0.636555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.9924"
                                 y3="0.480173"
                                 z3="0.63577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.610374"
                                 y3="0.14886"
                                 z3="-0.464456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.610929"
                                 y3="-0.147987"
                                 z3="-0.464965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.815853"
                                 y3="0.683951"
                                 z3="-1.510228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.816502"
                                 y3="-0.684162"
                                 z3="-1.510267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.064594"
                                 y3="-2.05202"
                                 z3="1.883962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.066264"
                                 y3="2.050334"
                                 z3="1.882584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.702471"
                                 y3="0.790021"
                                 z3="-1.568352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.703175"
                                 y3="-0.78867"
                                 z3="-1.568857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.792181"
                                 y3="1.04018"
                                 z3="-2.18618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.792887"
                                 y3="-1.041708"
                                 z3="-2.185764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.601774"
                                 y3="-0.922601"
                                 z3="1.427604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.602059"
                                 y3="0.924622"
                                 z3="1.426472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.262397"
                                 y3="1.171282"
                                 z3="-2.381071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.263162"
                                 y3="-1.171726"
                                 z3="-2.380921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.125502"
                                 y3="-2.824894"
                                 z3="2.646336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.954548"
                                 y3="-1.464477"
                                 z3="2.161027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.216805"
                                 y3="-2.524354"
                                 z3="0.89728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.219404"
                                 y3="2.521626"
                                 z3="0.895543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.122458"
                                 y3="2.824122"
                                 z3="2.64437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.955125"
                                 y3="1.461324"
                                 z3="2.160104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.774173"
                                 y3="0.695909"
                                 z3="-1.339387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.475322"
                                 y3="0.259637"
                                 z3="-2.51384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.43605"
                                 y3="1.860192"
                                 z3="-1.671299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.475542"
                                 y3="-0.259009"
                                 z3="-2.514634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.437341"
                                 y3="-1.859055"
                                 z3="-1.671079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.774868"
                                 y3="-0.693807"
                                 z3="-1.340159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O4/c1-17-11-5-7-13(15(9-11)19-3)14-8-6-12(18-2)10-16(14)20-4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s9;s10;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.323003 0.000000 4.722664 6.662060 0.000000 6.663502 4.722866 10.034318 0.000000 2.530022 3.132899 4.270516 5.767892 0.000000 3.133556 2.529752 5.767883 4.270504 1.498754 0.000000 1.405688 3.459484 3.693766 6.711306 1.433543 2.608069 0.000000 3.460370 1.405671 6.710796 3.693745 2.607896 1.433492 3.368628 0.000000 3.765294 4.214680 3.751843 6.545713 1.421374 2.502590 2.427134 3.673608 0.000000 4.215550 3.765129 6.546144 3.751867 2.502716 1.421371 3.674095 2.427094 3.068793 0.000000 2.351722 4.639016 2.378436 8.083259 2.474892 3.884658 1.412609 4.696632 2.791723 4.855438 0.000000 4.640253 2.351898 8.082876 2.378441 3.884578 2.474892 4.696880 1.412606 4.854927 2.791761 6.060760 0.000000 3.672910 5.410922 1.404097 8.630871 2.870180 4.366003 2.454981 5.345919 2.429158 5.164961 1.410234 6.702006 0.000000 5.412238 3.673016 8.630886 1.404096 4.366014 2.870169 5.346381 2.454946 5.164583 2.429186 6.702343 1.410241 7.227402 0.000000 4.238686 5.247731 2.500639 7.950438 2.493819 3.829598 2.840854 4.936034 1.409374 4.420974 2.447861 6.195372 1.418177 6.564162 0.000000 5.248873 4.238646 7.950823 2.500648 3.829686 2.493798 4.936589 2.840798 4.420815 1.409382 6.195928 2.447875 6.564479 1.418187 5.796133 0.000000 1.475019 3.431865 6.009408 5.778986 3.101291 3.067363 2.503670 3.246106 4.469851 3.837123 3.656952 4.067190 4.885113 4.660396 5.225231 4.578736 0.000000 3.429334 1.475006 5.775114 6.009822 3.065128 3.100247 3.242749 2.503422 3.834937 4.469026 4.063212 3.657236 4.656707 4.885217 4.575851 5.224868 4.104441 0.000000 6.063554 7.682892 1.464301 10.819881 5.175359 6.624539 4.904049 7.642250 4.296599 7.252426 3.717337 8.975240 2.450825 9.425324 2.889151 8.645779 7.297582 6.727866 0.000000 7.684340 6.063713 10.820170 1.464302 6.624599 5.175345 7.642873 4.904017 7.252100 4.296616 8.975837 3.717344 9.425543 2.450825 8.645570 2.889158 6.731390 7.297864 11.514383 0.000000 4.671861 4.519475 4.652829 6.185819 2.159952 2.654984 3.417388 3.785415 1.096270 2.857466 3.887765 4.753952 3.420672 4.874597 2.163113 4.056206 5.182839 4.254669 4.955324 6.776093 0.000000 4.520195 4.671634 6.186668 4.652864 2.655211 2.159959 3.786013 3.417350 2.857765 1.096269 4.754732 3.887806 4.875352 3.420709 4.056754 2.163135 4.256032 5.181729 6.776880 4.955354 2.616620 0.000000 2.518582 5.221358 2.579943 8.846499 3.457107 4.768793 2.165637 5.443427 3.884415 5.767223 1.092900 6.788071 2.174395 7.496995 3.439410 7.062734 3.863432 4.641679 4.040019 9.776441 4.980538 5.690664 0.000000 5.222574 2.518900 8.845848 2.579979 4.768656 3.457099 5.443562 2.165650 5.766607 3.884453 6.787888 1.092899 7.496439 2.174420 7.061991 3.439436 4.645789 3.864176 9.775549 4.040056 5.689811 4.980577 7.436897 0.000000 5.331862 6.139300 2.803528 8.608736 3.470678 4.672757 3.933837 5.786958 2.170713 5.094927 3.449989 6.978642 2.199965 7.256345 1.093280 6.415137 6.296749 5.400625 2.599968 9.213175 2.481358 4.623937 4.359533 7.853597 0.000000 6.140473 5.331824 8.609388 2.803532 4.672895 3.470662 5.787622 3.933782 5.094866 2.170715 6.979400 3.450001 7.256878 2.199971 6.415299 1.093280 5.403238 6.296366 9.213647 2.599970 4.623447 2.481381 7.854570 4.359560 6.933441 0.000000 2.054779 4.292107 6.509244 6.552052 4.125144 4.167869 3.304374 4.260850 5.452716 4.869104 4.214197 4.968617 5.537560 5.550400 6.068526 5.524081 1.102127 4.935046 7.869802 7.475797 6.223863 5.231862 4.145901 5.426016 7.147332 6.284053 0.000000 2.130345 2.690308 6.710622 4.987629 3.327634 2.863752 3.052831 2.570546 4.746901 3.693874 4.344013 3.203266 5.507679 3.960472 5.684169 4.189769 1.101812 3.670624 7.956565 6.076036 5.312493 4.370293 4.646677 3.640972 6.735021 5.103400 1.803543 0.000000 2.141415 3.970885 6.034293 5.505727 2.954699 2.839134 2.664314 3.387817 4.203578 3.229120 3.814190 4.098719 4.862890 4.361526 5.028552 3.992620 1.104450 4.688147 7.218189 6.260566 4.819925 3.469189 4.174734 4.861628 6.042364 4.675093 1.807400 1.806837 0.000000 3.967953 2.141380 5.500479 6.034861 2.835916 2.953249 3.383635 2.663954 3.225673 4.202435 4.093618 3.814538 4.356408 4.863051 3.988274 5.028093 4.687842 1.104454 6.255658 7.218606 3.466954 4.818354 4.856564 4.175630 4.671128 6.041881 5.626666 4.343804 5.064800 0.000000 4.289574 2.054814 6.546942 6.510264 4.165577 4.124235 4.257378 3.304292 4.866462 5.452098 4.964004 4.214871 5.545797 5.538125 5.520388 6.068520 4.935416 1.102126 7.470903 7.870702 5.230031 6.222886 5.421103 4.147168 6.280460 7.147333 5.654456 4.395233 5.627381 1.807421 0.000000 2.686484 2.130302 4.984569 6.710405 2.861679 3.326456 2.566640 3.052431 3.692417 4.745723 3.199164 4.343870 3.957426 5.507242 4.187834 5.683300 3.668742 1.101828 6.073658 7.956166 4.369679 5.311053 3.636538 4.646955 5.101950 6.734078 4.392762 3.493875 4.342093 1.806832 1.803585 0.000000 6.766606 8.567494 2.047873 11.855330 6.154567 7.628273 5.725410 8.610704 5.361880 8.289949 4.426007 9.966631 3.327821 10.455961 3.962023 9.690967 8.044242 7.563835 1.099921 12.567452 6.051430 7.809998 4.509981 10.740972 3.693732 10.262599 8.513922 8.755187 8.015394 7.161924 8.243975 6.833273 0.000000 6.352606 8.008331 2.134232 10.702984 5.228469 6.614506 5.127917 7.772831 4.225084 7.031302 4.078901 9.037201 2.773135 9.323304 2.874031 8.405490 7.441444 7.196739 1.107633 11.267242 4.759035 6.410271 4.521377 9.918019 2.397032 8.855934 8.047504 8.134505 7.196295 6.660718 8.032363 6.612260 1.804629 0.000000 6.367763 7.511912 2.134121 10.718301 5.227014 6.605452 5.144296 7.529307 4.225280 7.282502 4.095262 8.846795 2.778168 9.345365 2.876616 8.637377 7.629048 6.442115 1.107630 11.450297 4.743737 6.890962 4.551011 9.599942 2.388125 9.239718 8.294210 8.159650 7.601093 5.851459 7.102899 5.909098 1.804520 1.809197 0.000000 8.009590 6.352779 10.702980 2.134232 6.614472 5.228444 7.773286 5.127882 7.030842 4.225068 9.037557 4.078901 9.323275 2.773130 8.405072 2.874022 7.200062 7.441788 11.266938 1.107633 6.409378 4.758995 9.918632 4.521420 8.855233 2.396989 8.036857 6.614707 6.665378 7.196780 8.048387 8.134261 12.342957 10.963139 11.147424 0.000000 7.513447 6.367820 10.719164 2.134120 6.605653 5.227006 7.530163 5.144252 7.282450 4.225318 8.847796 4.095275 9.346058 2.778173 8.637590 2.876635 6.445305 7.628991 11.450920 1.107629 6.890416 4.743829 9.601270 4.551037 9.239723 2.388169 7.107611 5.910682 5.856030 7.601097 8.294771 8.158830 12.480342 11.148332 11.491885 1.809196 0.000000 8.569011 6.766820 11.855536 2.047874 7.628318 6.154553 8.611324 5.725386 8.289562 5.361898 9.967199 4.426013 10.456108 3.327821 9.690669 3.962031 7.567528 8.044717 12.567331 1.099922 7.809142 6.051461 10.741860 4.510020 10.262005 3.693734 8.249168 6.835815 7.166954 8.016060 8.515096 8.754954 13.620126 12.343166 12.479547 1.804630 1.804519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18O4</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="1.054171"
                                 y3="1.940338"
                                 z3="-1.283375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.053324"
                                 y3="1.938237"
                                 z3="1.285829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.013525"
                                 y3="-0.388089"
                                 z3="-0.185423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.0139"
                                 y3="-0.387842"
                                 z3="0.186439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.747367"
                                 y3="-0.248556"
                                 z3="-0.052267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.747814"
                                 y3="-0.248513"
                                 z3="0.051149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.540149"
                                 y3="0.766761"
                                 z3="-0.681292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.540132"
                                 y3="0.765743"
                                 z3="0.682352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.452577"
                                 y3="-1.356234"
                                 z3="0.491822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.453406"
                                 y3="-1.355195"
                                 z3="-0.49446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9501"
                                 y3="0.680824"
                                 z3="-0.692042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.950084"
                                 y3="0.67996"
                                 z3="0.69383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.611788"
                                 y3="-0.420601"
                                 z3="-0.110843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.612208"
                                 y3="-0.42036"
                                 z3="0.111019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.857565"
                                 y3="-1.466621"
                                 z3="0.479255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.858411"
                                 y3="-1.465414"
                                 z3="-0.481356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.211287"
                                 y3="1.929391"
                                 z3="-2.04112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.213473"
                                 y3="1.925615"
                                 z3="2.041282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.744349"
                                 y3="-1.525037"
                                 z3="0.377977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.745152"
                                 y3="-1.523712"
                                 z3="-0.378583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.864573"
                                 y3="-2.142618"
                                 z3="0.979325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.865735"
                                 y3="-2.140864"
                                 z3="-0.983512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.52659"
                                 y3="1.472082"
                                 z3="-1.17784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.526199"
                                 y3="1.470452"
                                 z3="1.181316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.337807"
                                 y3="-2.337783"
                                 z3="0.932803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.338997"
                                 y3="-2.335748"
                                 z3="-0.936128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.077022"
                                 y3="2.692199"
                                 z3="-2.825199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.056774"
                                 y3="2.206185"
                                 z3="-1.391099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.397104"
                                 y3="0.942996"
                                 z3="-2.501887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.399902"
                                 y3="0.938288"
                                 z3="2.499809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.080829"
                                 y3="2.686966"
                                 z3="2.82705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.057832"
                                 y3="2.203407"
                                 z3="1.390195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.806569"
                                 y3="-1.296103"
                                 z3="0.207372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.479629"
                                 y3="-2.470198"
                                 z3="-0.135292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.555359"
                                 y3="-1.628586"
                                 z3="1.464442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.480231"
                                 y3="-2.469815"
                                 z3="0.132844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.556788"
                                 y3="-1.625332"
                                 z3="-1.465336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.807253"
                                 y3="-1.294984"
                                 z3="-0.206966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O4/c1-17-11-5-7-13(15(9-11)19-3)14-8-6-12(18-2)10-16(14)20-4/h5-10H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s9;s10;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7184029 0.1698813 0.1575283</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= 12246 NPrTT= 62602 LenC2= 10673 LenP2D= 34308.</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= 236 RedAO= T EigKep= 4.64D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 226 227 227 227 227 MxSgAt= 38 MxSgA2= 38.</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">-919.898212537650</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.989233684310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091021146660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.138219930907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148986246597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.146113039278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007893108371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.153219127713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007106088436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154589621727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001370494014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154605390726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015768998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154611660009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006269283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154679755258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068095249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154679628492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000126765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154680099813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154680272213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154680283075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154680283412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154680283487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.154680283458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-920.154680283</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.157023671889e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.208716074988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.842514066303e+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=397907407.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188938 IEndB=      188938 NGot=   402653184 MDV=    11401686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11401686 LenY=    11345549</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=  27966 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652564 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=397729735.</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= 27966 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="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.00D+02 1.63D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.46D+02 2.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.86D-01 9.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 5.97D-04 2.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.50D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.38D-12 2.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.44D-15 3.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 547 with 117 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 200.57 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">302.014 -0.003 172.740 9.226 0.028 126.967</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">505.693 0.019 354.362 7.946 0.113 214.688</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">PT4235.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 12:44:36 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.79079 -18.79078 -18.77718 -18.77717 -9.96355 -9.96353 -9.96247 -9.96245 -9.95050 -9.95049 -9.93331 -9.93325 -9.91319 -9.91305 -9.90734 -9.90733 -9.90242 -9.90241 -9.89492 -9.89491 -0.96638 -0.96636 -0.95280 -0.94881 -0.78281 -0.76700 -0.70821 -0.68281 -0.68206 -0.67508 -0.64797 -0.61914 -0.61765 -0.61408 -0.55926 -0.53975 -0.53685 -0.51568 -0.48362 -0.47581 -0.45043 -0.44174 -0.43348 -0.43137 -0.43079 -0.41232 -0.41187 -0.40499 -0.39121 -0.38707 -0.38267 -0.38049 -0.37739 -0.37044 -0.36259 -0.36125 -0.34083 -0.33769 -0.33427 -0.32958 -0.31923 -0.29555 -0.29284 -0.28342 -0.27935 -0.27693 -0.25824 -0.24691 -0.24674 -0.20173 -0.19758 -0.18995 -0.17738</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.04102 -0.03853 -0.02551 -0.00658 0.04156 0.04275 0.05223 0.05965 0.08662 0.08984 0.09156 0.10368 0.10414 0.10701 0.11698 0.12262 0.14268 0.14860 0.15632 0.16200 0.16281 0.16808 0.16833 0.16948 0.17074 0.17163 0.18085 0.18093 0.18570 0.19000 0.19692 0.20875 0.21311 0.22231 0.22302 0.22977 0.23080 0.23132 0.23658 0.24182 0.26334 0.26504 0.28395 0.28418 0.28678 0.28886 0.29839 0.30270 0.30686 0.31731 0.32781 0.33261 0.33372 0.34570 0.35768 0.36257 0.36660 0.37398 0.37589 0.38850 0.39460 0.40612 0.40733 0.41250 0.41684 0.41763 0.42571 0.42712 0.43185 0.43886 0.45794 0.45907 0.46994 0.47684 0.48589 0.50327 0.51381 0.53571 0.54402 0.55075 0.56881 0.58116 0.58863 0.59159 0.61465 0.62660 0.64622 0.65304 0.65733 0.66622 0.70204 0.73867 0.74609 0.77072 0.77921 0.78395 0.79005 0.79707 0.83072 0.84136 0.86021 0.86677 0.87294 0.87712 0.88130 0.93061 0.93289 0.95102 0.95700 0.96940 0.99813 1.00120 1.02229 1.02408 1.03886 1.04319 1.04985 1.05394 1.07164 1.07400 1.08457 1.08918 1.10420 1.11248 1.11547 1.13000 1.14005 1.18396 1.18618 1.22431 1.23083 1.25876 1.26654 1.27834 1.29664 1.36311 1.37715 1.45338 1.47942 1.76922 1.77393 1.81090 1.84866 22.27737 22.43591 22.50976 22.51190 22.53478 22.53582 22.55133 22.58301 22.58893 22.59131 22.67851 22.70802 22.71371 22.72333 22.78895 22.79527 41.55573 41.55845 41.58085 41.60093</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.289473 -0.289348 -0.265989 -0.265991 0.214355 0.214179 0.177548 0.177680 -0.363755 -0.363879 -0.514275 -0.514283 0.350673 0.350702 -0.407918 -0.407916 -0.533168 -0.533347 -0.536390 -0.536390 0.245878 0.245860 0.276097 0.276084 0.239804 0.239796 0.231176 0.263753 0.226704 0.226756 0.231144 0.263893 0.245228 0.220265 0.219531 0.220261 0.219531 0.245225</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.289473 -0.289348 -0.265989 -0.265991 0.214355 0.214179 0.177548 0.177680 -0.117876 -0.118020 -0.238178 -0.238199 0.350673 0.350702 -0.168114 -0.168120 0.188465 0.188446 0.148634 0.148626</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">5.33727096e-04 -1.60621784e+00 -2.35473440e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.02013528e+02 -3.42973723e-03 1.72740137e+02 9.22563685e+00 2.84906242e-02 1.26966559e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7721 -7.0805 -6.3226 -0.0009 -0.0005 -0.0004 32.8048 37.6438 55.5709</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">32.7638 37.6378 55.5109 64.5474 78.1057 89.3309 103.9520 138.1462 142.1416 156.7608 169.5474 181.3996 191.3905 214.1913 218.9277 236.5368 240.7411 252.8706 285.2728 297.4126 338.0649 347.0250 375.2355 405.4899 455.9881 466.6381 499.3363 525.2634 546.8037 557.2167 619.5615 625.6189 631.2972 645.9263 693.4945 701.6832 721.9955 740.5851 788.9171 802.1723 841.4469 861.6508 873.6925 874.0225 929.4820 939.0485 968.9272 976.0800 988.0069 1012.3450 1023.7240 1094.9237 1102.7768 1107.8012 1110.4336 1110.5568 1118.9801 1139.4390 1142.7453 1154.3240 1156.3293 1172.6497 1176.1923 1223.9148 1233.3819 1265.1263 1266.3128 1281.3863 1350.5368 1365.8312 1405.3175 1407.3726 1430.9554 1434.2908 1443.1110 1447.3620 1452.4346 1453.3988 1465.6013 1465.6160 1472.3667 1473.3397 1476.4772 1478.1948 1478.9203 1503.4957 1553.8010 1560.9496 1620.7538 1622.1652 2957.7156 2957.9849 2988.7262 2988.8448 3044.8590 3044.8774 3099.3617 3099.9884 3107.3608 3107.7817 3123.7180 3123.8084 3129.3449 3132.4581 3167.6999 3168.1310 3180.7071 3180.7797</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.4290 4.6432 4.3393 2.6446 3.2658 3.6637 2.8561 3.7589 1.8946 1.6625 2.1587 1.4203 3.1510 1.9843 1.8795 1.6210 2.0783 5.1850 3.5763 3.6237 4.3905 4.4951 5.3039 4.6424 3.8143 5.0918 3.5074 5.7119 5.2207 4.9119 3.5981 3.7252 5.0760 4.7061 6.7300 6.6402 3.6339 3.2850 1.4013 1.5479 6.1838 6.1556 1.5814 1.6113 1.3320 1.3363 8.3803 8.8223 7.1641 2.9576 2.7484 1.9686 1.3283 1.3022 1.2597 1.2644 1.5924 1.5324 1.4424 1.4254 1.3960 1.7323 1.5868 1.9073 2.9022 1.6785 2.3266 2.6192 4.7820 6.9678 2.7986 3.2447 1.2288 1.1904 1.3152 1.2907 1.1242 1.0742 1.0506 1.0506 1.2788 1.0643 1.5241 1.0602 1.1485 3.1990 8.2413 7.8434 7.0580 6.9707 1.0330 1.0331 1.0291 1.0291 1.1038 1.1039 1.1040 1.1038 1.1047 1.1047 1.0990 1.0991 1.0890 1.0887 1.0943 1.0944 1.0921 1.0921</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0028 0.0039 0.0079 0.0065 0.0117 0.0172 0.0182 0.0423 0.0226 0.0241 0.0366 0.0275 0.0680 0.0536 0.0531 0.0534 0.0710 0.1953 0.1715 0.1888 0.2956 0.3189 0.4400 0.4497 0.4673 0.6533 0.5153 0.9285 0.9197 0.8986 0.8137 0.8590 1.1919 1.1569 1.9070 1.9263 1.1161 1.0615 0.5139 0.5868 2.5796 2.6927 0.7112 0.7252 0.6780 0.6943 4.6355 4.9522 4.1203 1.7858 1.6970 1.3905 0.9517 0.9416 0.9152 0.9188 1.1748 1.1722 1.1098 1.1190 1.0998 1.4035 1.2934 1.6833 2.6012 1.5829 2.1981 2.5338 5.1390 7.6584 3.2564 3.7866 1.4825 1.4428 1.6138 1.5931 1.3973 1.3369 1.3296 1.3296 1.6333 1.3612 1.9575 1.3649 1.4801 4.2606 11.7229 11.2599 10.9237 10.8072 5.3245 5.3258 5.4163 5.4167 6.0297 6.0298 6.2481 6.2499 6.2844 6.2863 6.3182 6.3192 6.2835 6.2939 6.4696 6.4720 6.5097 6.5099</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.0062 1.9974 2.0605 12.9932 3.9723 6.5743 0.3385 0.8305 0.3502 0.1407 0.1608 3.8241 6.6207 1.2995 0.0108 0.3250 1.2766 4.7292 5.0264 7.0341 0.8935 0.0320 1.7814 0.1563 2.1777 8.0167 1.7160 5.5009 36.6014 3.7812 16.1475 4.8612 5.9049 7.9286 5.3043 3.3335 0.8693 5.1321 51.0815 11.6924 1.9188 0.1114 50.2716 23.6151 0.8190 1.3792 3.5819 1.6546 14.7668 35.6251 147.8868 70.7093 28.9363 14.4873 0.9810 1.6922 166.2168 6.5029 14.3916 131.6480 12.8482 46.1245 175.5455 12.6445 91.6472 90.5683 4.4329 5.3332 78.4127 89.3963 7.5315 10.1179 55.6896 0.0945 0.0201 20.3179 18.5488 0.0241 14.4422 11.2883 234.7197 8.5668 52.1363 36.3631 14.7341 43.2553 40.5724 56.7861 39.5777 312.3864 89.8074 65.6606 90.0529 23.9145 23.1566 75.9478 3.8130 48.5637 43.6866 10.7597 60.7917 2.4366 10.7416 2.4763 11.5164 12.6529 1.4387 0.0224</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18O4)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0008297 -0.0013759 -1.6062189</array>
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                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18O4/c1-17-11-5-7-13(15(9-11)19-3)14-8-6-12(18-2)10-16(14)20-4/h5-10H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,15,16,9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s9;s10;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
