<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226341</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.7305"
                        y3="2.1230"
                        z3="-0.4860"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.6982"
                        y3="0.3791"
                        z3="0.4138"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.4610"
                        y3="-1.8701"
                        z3="0.6294"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.2330"
                        y3="-2.6351"
                        z3="-0.6479"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8144"
                        y3="-0.9727"
                        z3="-0.1583"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1302"
                        y3="0.3607"
                        z3="-0.4193"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.4339"
                        y3="0.8189"
                        z3="-0.2282"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1300"
                        y3="-0.0216"
                        z3="-0.1355"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8021"
                        y3="-1.8478"
                        z3="0.2938"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4550"
                        y3="-1.4503"
                        z3="-0.3558"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.4215"
                        y3="-0.0564"
                        z3="0.2238"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.1056"
                        y3="-1.3897"
                        z3="0.4850"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9520"
                        y3="-0.8889"
                        z3="-0.3132"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6815"
                        y3="-0.4849"
                        z3="-0.1678"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.3269"
                        y3="-0.5475"
                        z3="0.3257"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.0073"
                        y3="1.3257"
                        z3="-0.4404"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.4280"
                        y3="0.2938"
                        z3="0.4857"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.1085"
                        y3="2.1669"
                        z3="-0.2803"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.3187"
                        y3="1.6510"
                        z3="0.1828"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.5894"
                        y3="3.0455"
                        z3="0.5926"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3962"
                        y3="1.0617"
                        z3="-0.8067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.5745"
                        y3="-2.8890"
                        z3="0.5071"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.8651"
                        y3="-2.0818"
                        z3="0.8386"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1687"
                        y3="-1.9183"
                        z3="-0.5879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.4514"
                        y3="0.5232"
                        z3="0.1548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.0878"
                        y3="1.7597"
                        z3="-0.8230"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.3775"
                        y3="-0.0938"
                        z3="0.8452"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.0253"
                        y3="3.2229"
                        z3="-0.5207"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.1763"
                        y3="2.3059"
                        z3="0.3062"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.2423"
                        y3="-0.3629"
                        z3="0.7291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.5505"
                        y3="3.0773"
                        z3="0.9361"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.2512"
                        y3="2.7744"
                        z3="1.4212"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.8693"
                        y3="4.0393"
                        z3="0.2323"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.3697"
                        y3="-2.0368"
                        z3="0.9331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C16H14O4"/>
               <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/C16H14O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,17,19H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,13,9,14,12,6,8,5,15,10,11,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s5;s4s5;s2s7;s9s11;s8;s10s13;s3s8;s8;s15;s16;s17s18;s1;s6;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s20;s20;s3;/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-10097.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=000226341.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226341</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 20 11 30 15 34 10 6 9 10 7 21 11 13 15 16 12 22 14 12 23 14 24 25 17 18 26 19 27 19 28 29 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.362 1.4263 1.3622 0.9726 1.3636 0.9725 1.2403 1.3949 1.3949 1.4543 1.395 1.0864 1.3949 1.4736 1.3863 1.3868 1.3948 1.0869 1.503 1.3949 1.0867 1.3411 1.0872 1.0832 1.3949 1.395 1.0864 1.3949 1.0867 1.3947 1.0862 1.0861 1.0947 1.0946 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 11 15 6 6 9 5 5 7 1 1 6 13 13 15 5 5 12 4 4 5 2 2 7 9 9 11 8 8 14 10 10 13 3 3 8 8 8 18 15 15 19 16 16 19 17 17 18 1 1 1 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 2 3 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 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">20 30 34 9 10 10 7 21 21 6 11 11 15 16 16 12 22 22 5 14 14 7 12 12 11 23 23 14 24 24 13 25 25 8 17 17 18 26 26 19 27 27 19 28 28 18 29 29 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">117.0391 109.0022 109.129 120.0018 120.008 119.9902 119.9938 122.0435 117.925 119.4763 120.528 119.9956 120.4664 118.3303 121.2034 120.0071 121.0844 118.9079 120.8631 120.5101 118.6122 120.539 119.4529 120.0081 119.9936 119.2478 120.7586 124.5379 115.3654 120.0951 120.6172 118.3216 120.9242 121.7987 118.8028 119.3985 119.3915 122.7127 117.8831 120.0042 120.831 119.1647 120.0023 120.026 119.9711 120.0002 120.0101 119.9896 110.4858 110.6385 108.2589 110.0884 108.6574 108.6483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">20 20 7 7 7 30 30 34 34 9 9 10 10 6 6 10 10 6 6 9 9 5 5 21 21 1 1 6 6 15 15 16 16 13 13 16 16 13 13 15 15 5 5 22 22 4 4 5 5 2 2 7 7 8 8 24 24 3 3 8 8 8 8 26 26 15 15 27 27 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 7 20 20 20 11 11 15 15 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">6 11 31 32 33 7 12 8 17 7 21 7 21 12 22 12 22 4 14 4 14 1 11 1 11 2 12 2 12 14 24 14 24 3 17 3 17 18 26 18 26 11 23 11 23 13 25 13 25 9 23 9 23 10 25 10 25 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-89.9917 89.9949 61.561 -60.6147 -179.5659 -179.9462 0.0615 179.9962 -0.0035 -0.0032 -177.7234 -179.9222 2.3577 -0.0022 -179.7072 179.9167 0.2118 -151.4621 29.9189 28.6189 -150.0001 179.9842 -0.0025 -2.2029 177.8104 0.0348 -179.9729 -179.9786 0.0136 149.0116 -31.4517 -30.9731 148.5635 0.0006 -179.9997 179.9849 -0.0154 179.9978 -1.3325 0.0132 178.6829 0.0134 -179.9353 179.7247 -0.224 0.0213 -175.7624 178.6454 2.8616 179.9733 -0.0788 -0.0191 179.9289 -179.321 -3.6478 1.1629 176.8361 -179.9858 0.0267 0.0145 -179.973 -0.01 179.697 -178.7438 0.9633 -0.0116 -179.9262 179.9761 0.0616 0.0093 179.9239 -179.6979 0.2167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9174 LenP2D= 29406.</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= 228 RedAO= T EigKep= 4.38D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 14 out of a maximum of 172</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="96">0.00192 0.00419 0.00726 0.00946 0.01547 0.01804 0.01865 0.01908 0.01931 0.02039 0.02137 0.02146 0.02156 0.02157 0.02157 0.02158 0.02158 0.02163 0.02164 0.02178 0.02185 0.02201 0.02205 0.02222 0.02256 0.02359 0.02630 0.02831 0.05165 0.10207 0.10814 0.14841 0.15360 0.15951 0.15998 0.15999 0.16000 0.16001 0.16002 0.16012 0.16047 0.16052 0.16130 0.16261 0.16629 0.21264 0.22053 0.22159 0.22321 0.22587 0.23153 0.23449 0.23815 0.24650 0.24798 0.25012 0.25056 0.25150 0.26083 0.29563 0.31234 0.32911 0.34250 0.34416 0.34506 0.35067 0.35174 0.35185 0.35223 0.35226 0.35267 0.35308 0.35350 0.35527 0.37095 0.38300 0.40332 0.42423 0.42678 0.42869 0.43773 0.45569 0.46475 0.46514 0.46587 0.47714 0.48683 0.49098 0.49839 0.52147 0.52628 0.52866 0.53337 0.54362 0.57376 0.85880</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.49687869D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00079899 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000034 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.65343 2.79437 2.65639 1.87021 2.65030 1.86888 2.41594 2.68321 2.68509 2.84282 2.66590 2.06598 2.69444 2.76758 2.70497 2.69368 2.65208 2.06733 2.80609 2.67707 2.07606 2.59229 2.07395 2.06831 2.67302 2.65846 2.06938 2.66461 2.07459 2.67754 2.06845 2.06965 2.09227 2.08137 2.07973 2.06485 1.92759 1.94100 2.06648 2.16309 2.05355 2.12607 2.13347 2.02363 2.03149 2.17480 2.07426 2.08309 2.15715 2.04294 2.10336 2.05936 2.12046 2.08646 2.11494 2.08177 2.06435 2.12906 2.08963 2.10612 2.09512 2.08183 2.21464 2.03410 2.03445 2.10530 2.06666 2.11116 2.04076 2.12270 2.11973 2.12868 2.07468 2.07982 2.09187 2.09472 2.09660 2.08900 2.09753 2.09665 2.09415 2.08892 2.10011 1.92656 1.94045 1.82617 1.91949 1.91685 1.93256 -2.36478 0.85586 1.00294 -1.13221 3.06415 3.09636 -0.02721 3.13966 -0.00217 -0.01144 3.12239 -3.14003 -0.00620 0.01716 -3.12678 -3.13661 0.00263 3.04277 -0.10515 -0.08590 3.04937 -3.07942 -0.01210 0.06948 3.13680 -0.03314 3.09086 -3.09388 0.03011 3.13142 -0.01206 -0.01219 3.12751 -0.00256 3.13927 3.14092 -0.00043 -3.13974 -0.00106 -0.00013 3.13856 0.00082 3.12563 -3.13834 -0.01353 -0.03007 3.09890 3.11796 -0.03626 3.09849 -0.02645 -0.02483 3.13342 3.13034 0.00169 -0.00937 -3.13801 -3.14060 0.00091 0.00074 -3.14093 0.00037 3.14036 -3.13831 0.00168 -0.00049 -3.14145 3.14118 0.00022 -0.00006 3.14090 -3.14005 0.00090</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">-0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00003 0.00025 -0.00007 0.00000 -0.00007 0.00000 -0.00003 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00010 -0.00007 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00005 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00020 0.00003 0.00004 -0.00005 0.00001 0.00004 0.00003 0.00002 -0.00005 0.00004 -0.00006 0.00002 -0.00003 -0.00003 0.00006 0.00002 0.00008 -0.00010 0.00008 -0.00008 -0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00006 0.00002 0.00004 0.00003 0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00009 -0.00011 -0.00007 0.00009 0.00008 0.00009 0.00046 0.00047 -0.00049 -0.00047 -0.00048 -0.00081 -0.00090 -0.00055 -0.00062 0.00003 0.00008 -0.00001 0.00005 -0.00002 0.00006 0.00001 0.00009 0.00005 0.00008 0.00002 0.00004 -0.00008 -0.00009 -0.00014 -0.00015 0.00006 0.00015 0.00006 0.00015 0.00060 0.00038 0.00063 0.00041 -0.00005 0.00002 -0.00007 -0.00001 0.00001 0.00011 0.00004 0.00013 0.00009 0.00008 0.00000 0.00000 -0.00016 -0.00022 -0.00019 -0.00024 -0.00006 -0.00006 -0.00015 -0.00015 -0.00001 0.00005 0.00021 0.00027 0.00003 0.00001 -0.00004 -0.00006 -0.00002 0.00002 -0.00012 -0.00008 0.00005 0.00002 0.00007 0.00004 -0.00002 0.00001 -0.00007 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00008 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00006 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00017 -0.00007 -0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00005 0.00001 0.00004 0.00008 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00007 -0.00002 0.00002 -0.00010 0.00002 0.00001 0.00015 0.00009 -0.00081 -0.00072 -0.00074 -0.00043 -0.00052 -0.00035 -0.00034 -0.00009 -0.00023 0.00001 -0.00012 0.00010 0.00004 0.00000 -0.00005 -0.00081 -0.00104 -0.00071 -0.00093 0.00001 0.00006 0.00014 0.00019 -0.00007 0.00002 -0.00012 -0.00003 0.00019 0.00056 0.00025 0.00063 0.00000 -0.00001 -0.00006 -0.00007 0.00003 0.00004 0.00010 0.00011 -0.00008 -0.00003 -0.00002 0.00003 -0.00049 -0.00056 -0.00026 -0.00033 0.00014 0.00009 0.00005 -0.00001 0.00019 0.00026 -0.00019 -0.00011 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00005 -0.00007 -0.00006 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00002 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">-0.00002 0.00023 -0.00007 0.00001 -0.00008 0.00001 -0.00004 -0.00004 0.00005 -0.00007 0.00003 0.00003 0.00000 0.00010 -0.00003 -0.00001 -0.00003 0.00000 0.00011 0.00007 0.00002 -0.00003 -0.00001 0.00001 0.00006 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00022 0.00005 0.00009 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00010 -0.00011 0.00001 0.00000 -0.00006 0.00006 0.00001 0.00008 -0.00009 -0.00001 0.00009 -0.00008 -0.00002 0.00006 -0.00004 0.00001 0.00001 -0.00002 -0.00007 -0.00003 0.00010 0.00002 -0.00004 0.00001 0.00003 0.00003 -0.00006 0.00000 -0.00003 0.00004 0.00001 -0.00006 0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00012 -0.00005 -0.00001 0.00010 0.00010 0.00061 0.00056 -0.00130 -0.00119 -0.00122 -0.00124 -0.00142 -0.00090 -0.00096 -0.00006 -0.00014 0.00001 -0.00007 0.00007 0.00010 0.00001 0.00003 -0.00075 -0.00096 -0.00069 -0.00089 -0.00007 -0.00003 0.00000 0.00004 -0.00001 0.00017 -0.00006 0.00012 0.00079 0.00094 0.00089 0.00104 -0.00005 0.00001 -0.00014 -0.00008 0.00004 0.00015 0.00013 0.00024 0.00001 0.00006 -0.00002 0.00003 -0.00065 -0.00078 -0.00044 -0.00057 0.00008 0.00003 -0.00011 -0.00015 0.00018 0.00031 0.00003 0.00016 0.00003 0.00000 -0.00003 -0.00006 -0.00008 -0.00002 -0.00019 -0.00013 0.00009 0.00002 0.00013 0.00006 -0.00004 0.00003 -0.00009 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.65341 2.79460 2.65632 1.87023 2.65022 1.86889 2.41590 2.68317 2.68514 2.84275 2.66593 2.06601 2.69443 2.76768 2.70494 2.69367 2.65205 2.06733 2.80620 2.67714 2.07607 2.59227 2.07394 2.06832 2.67307 2.65847 2.06939 2.66458 2.07460 2.67756 2.06845 2.06966 2.09226 2.08138 2.07971 2.06463 1.92764 1.94109 2.06646 2.16308 2.05357 2.12609 2.13348 2.02360 2.03159 2.17469 2.07428 2.08309 2.15710 2.04300 2.10338 2.05944 2.12036 2.08645 2.11503 2.08169 2.06433 2.12912 2.08960 2.10613 2.09513 2.08181 2.21457 2.03407 2.03454 2.10532 2.06662 2.11117 2.04078 2.12273 2.11967 2.12867 2.07465 2.07986 2.09188 2.09467 2.09664 2.08897 2.09754 2.09668 2.09418 2.08890 2.10010 1.92654 1.94032 1.82612 1.91948 1.91695 1.93266 -2.36417 0.85642 1.00164 -1.13339 3.06293 3.09513 -0.02863 3.13875 -0.00313 -0.01151 3.12225 -3.14002 -0.00627 0.01724 -3.12668 -3.13660 0.00266 3.04202 -0.10610 -0.08659 3.04847 -3.07949 -0.01213 0.06948 3.13684 -0.03314 3.09103 -3.09395 0.03022 3.13221 -0.01111 -0.01131 3.12855 -0.00261 3.13928 3.14079 -0.00051 -3.13970 -0.00091 0.00001 3.13880 0.00083 3.12569 -3.13836 -0.01350 -0.03072 3.09812 3.11752 -0.03683 3.09857 -0.02642 -0.02493 3.13326 3.13052 0.00201 -0.00934 -3.13785 -3.14057 0.00091 0.00072 -3.14099 0.00029 3.14034 -3.13849 0.00155 -0.00040 -3.14143 3.14131 0.00028 -0.00009 3.14093 -3.14014 0.00088</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">0.000035 0.000009 0.004290 0.000799</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">-8.578253e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 20 11 30 15 34 10 6 9 10 7 21 11 13 15 16 12 22 14 12 23 14 24 25 17 18 26 19 27 19 28 29 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4041 1.4787 1.4057 0.9897 1.4025 0.989 1.2785 1.4199 1.4209 1.5044 1.4107 1.0933 1.4258 1.4645 1.4314 1.4254 1.4034 1.094 1.4849 1.4166 1.0986 1.3718 1.0975 1.0945 1.4145 1.4068 1.0951 1.4101 1.0978 1.4169 1.0946 1.0952 1.1072 1.1014 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 11 15 6 6 9 5 5 7 1 1 6 13 13 15 5 5 12 4 4 5 2 2 7 9 9 11 8 8 14 10 10 13 3 3 8 8 8 18 15 15 19 16 16 19 17 17 18 1 1 1 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 2 3 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 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">20 30 34 9 10 10 7 21 21 6 11 11 15 16 16 12 22 22 5 14 14 7 12 12 11 23 23 14 24 24 13 25 25 8 17 17 18 26 26 19 27 27 19 28 28 18 29 29 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">118.3073 110.4426 111.2111 118.4008 123.9357 117.6595 121.8146 122.2386 115.9454 116.3957 124.607 118.8465 119.3522 123.5959 117.0518 120.5139 117.9927 121.4932 119.5452 121.1773 119.2765 118.2784 121.9863 119.7272 120.6716 120.0413 119.2801 126.8894 116.5454 116.5651 120.6245 118.4109 120.9606 116.9268 121.6217 121.4515 121.9644 118.8704 119.165 119.8552 120.0188 120.1261 119.6911 120.1794 120.1294 119.9861 119.6863 120.3276 110.3836 111.1793 104.6318 109.9788 109.8276 110.7274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">20 20 7 7 7 30 30 34 34 9 9 10 10 6 6 10 10 6 6 9 9 5 5 21 21 1 1 6 6 15 15 16 16 13 13 16 16 13 13 15 15 5 5 22 22 4 4 5 5 2 2 7 7 8 8 24 24 3 3 8 8 8 8 26 26 15 15 27 27 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">7 7 20 20 20 11 11 15 15 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">6 11 31 32 33 7 12 8 17 7 21 7 21 12 22 12 22 4 14 4 14 1 11 1 11 2 12 2 12 14 24 14 24 3 17 3 17 18 26 18 26 11 23 11 23 13 25 13 25 9 23 9 23 10 25 10 25 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-135.4919 49.0374 57.4644 -64.8707 175.5626 177.4086 -1.559 179.8891 -0.1244 -0.6557 178.8995 -179.9104 -0.3552 0.9834 -179.1512 -179.7148 0.1507 174.3381 -6.0244 -4.9217 174.7158 -176.4375 -0.693 3.9808 179.7253 -1.8985 177.0931 -177.2665 1.7251 179.4172 -0.6909 -0.6986 179.1933 -0.1466 179.8669 179.9617 -0.0248 -179.8939 -0.0606 -0.0072 179.8261 0.0468 179.0855 -179.8139 -0.7752 -1.7227 177.554 178.6459 -2.0774 177.5305 -1.5155 -1.4225 179.5315 179.3552 0.0971 -0.5367 -179.7948 -179.9432 0.0523 0.0427 -179.9618 0.0211 179.9294 -179.8117 0.0965 -0.0281 -179.9917 179.9764 0.0128 -0.0032 179.9602 -179.9115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.7305"
                                 y3="2.1230"
                                 z3="-0.4860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.6982"
                                 y3="0.3791"
                                 z3="0.4138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.4610"
                                 y3="-1.8701"
                                 z3="0.6294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.2330"
                                 y3="-2.6351"
                                 z3="-0.6479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8144"
                                 y3="-0.9727"
                                 z3="-0.1583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.1302"
                                 y3="0.3607"
                                 z3="-0.4193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.4339"
                                 y3="0.8189"
                                 z3="-0.2282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1300"
                                 y3="-0.0216"
                                 z3="-0.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8021"
                                 y3="-1.8478"
                                 z3="0.2938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.4550"
                                 y3="-1.4503"
                                 z3="-0.3558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.4215"
                                 y3="-0.0564"
                                 z3="0.2238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.1056"
                                 y3="-1.3897"
                                 z3="0.4850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9520"
                                 y3="-0.8889"
                                 z3="-0.3132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6815"
                                 y3="-0.4849"
                                 z3="-0.1678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.3269"
                                 y3="-0.5475"
                                 z3="0.3257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.0073"
                                 y3="1.3257"
                                 z3="-0.4404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.4280"
                                 y3="0.2938"
                                 z3="0.4857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.1085"
                                 y3="2.1669"
                                 z3="-0.2803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.3187"
                                 y3="1.6510"
                                 z3="0.1828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.5894"
                                 y3="3.0455"
                                 z3="0.5926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3962"
                                 y3="1.0617"
                                 z3="-0.8067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.5745"
                                 y3="-2.8890"
                                 z3="0.5071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.8651"
                                 y3="-2.0818"
                                 z3="0.8386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.1687"
                                 y3="-1.9183"
                                 z3="-0.5879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.4514"
                                 y3="0.5232"
                                 z3="0.1548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.0878"
                                 y3="1.7597"
                                 z3="-0.8230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.3775"
                                 y3="-0.0938"
                                 z3="0.8452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.0253"
                                 y3="3.2229"
                                 z3="-0.5207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.1763"
                                 y3="2.3059"
                                 z3="0.3062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.2423"
                                 y3="-0.3629"
                                 z3="0.7291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.5505"
                                 y3="3.0773"
                                 z3="0.9361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.2512"
                                 y3="2.7744"
                                 z3="1.4212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.8693"
                                 y3="4.0393"
                                 z3="0.2323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.3697"
                                 y3="-2.0368"
                                 z3="0.9331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,17,19H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,13,9,14,12,6,8,5,15,10,11,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s5;s4s5;s2s7;s9s11;s8;s10s13;s3s8;s8;s15;s16;s17s18;s1;s6;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7081062 0.1373726 0.1177547</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.09606 -0.05008 -0.04366 -0.03257 -0.00571 0.02535 0.02979 0.04250 0.06671 0.08206 0.09001 0.10539 0.11244 0.11495 0.12393 0.13089 0.14189 0.14873 0.15564 0.16352 0.16786 0.17050 0.18045 0.18131 0.19002 0.19949 0.20464 0.21734 0.22259 0.22440 0.23429 0.23946 0.24264 0.25424 0.25784 0.26136 0.26565 0.27233 0.27685 0.28562 0.29495 0.30350 0.31315 0.31844 0.32522 0.33654 0.34230 0.34611 0.34796 0.35298 0.35895 0.36331 0.37027 0.37518 0.38044 0.38275 0.38533 0.39245 0.40150 0.40342 0.41150 0.41730 0.41956 0.42670 0.43238 0.43362 0.44933 0.46102 0.46683 0.47369 0.48862 0.49401 0.50383 0.50947 0.52130 0.52568 0.53889 0.54794 0.56874 0.58608 0.59887 0.61149 0.62044 0.64585 0.65156 0.65808 0.66545 0.66803 0.69564 0.70214 0.71055 0.71492 0.72934 0.73657 0.74202 0.78217 0.78688 0.81971 0.83713 0.86674 0.87794 0.88551 0.89139 0.89849 0.91384 0.92449 0.93737 0.95138 0.95892 0.97560 0.98744 0.99030 1.00254 1.01851 1.02879 1.04336 1.06825 1.08421 1.09707 1.10407 1.11959 1.13073 1.14101 1.15096 1.18893 1.20303 1.21314 1.27593 1.32857 1.34460 1.40053 1.43506 1.45441 1.68234 1.72010 1.72981 1.74603 22.24838 22.36625 22.50251 22.51913 22.52890 22.55495 22.57209 22.58153 22.62353 22.66431 22.68414 22.70204 22.71257 22.76418 22.80164 22.80981 41.51411 41.51440 41.56458 41.57331</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.440611"
                                 y3="0.01339"
                                 z3="0.039796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.11671"
                                 y3="-1.360405"
                                 z3="0.160889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.115336"
                                 y3="-0.834779"
                                 z3="0.165547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.818111"
                                 y3="-0.397233"
                                 z3="0.078663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.608388"
                                 y3="-0.652368"
                                 z3="0.145682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.314268"
                                 y3="1.368157"
                                 z3="-0.277911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.807516"
                                 y3="0.083815"
                                 z3="0.000999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.500732"
                                 y3="2.109969"
                                 z3="-0.423143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.753959"
                                 y3="1.463954"
                                 z3="-0.282894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.621647"
                                 y3="3.035647"
                                 z3="0.672367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.297825"
                                 y3="1.334483"
                                 z3="0.051942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.512843"
                                 y3="-2.83457"
                                 z3="0.318772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.925903"
                                 y3="-2.103035"
                                 z3="0.186057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.260264"
                                 y3="-1.902821"
                                 z3="0.372329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.590859"
                                 y3="0.653225"
                                 z3="-0.128286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.350442"
                                 y3="1.875502"
                                 z3="-0.391139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.77728"
                                 y3="-0.419128"
                                 z3="0.109752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.45643"
                                 y3="3.18092"
                                 z3="-0.644944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.684121"
                                 y3="2.031253"
                                 z3="-0.394493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.390944"
                                 y3="-0.312203"
                                 z3="-0.092277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.402389"
                                 y3="2.889112"
                                 z3="1.747684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.630925"
                                 y3="2.66107"
                                 z3="0.43964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.533085"
                                 y3="4.102069"
                                 z3="0.415275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.542924"
                                 y3="-2.36912"
                                 z3="0.503548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,17,19H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,13,9,14,12,6,8,5,15,10,11,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s5;s4s5;s2s7;s9s11;s8;s10s13;s3s8;s8;s15;s16;s17s18;s1;s6;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.890707 0.000000 9.334789 10.692173 0.000000 6.091729 6.451070 4.760085 0.000000 3.716831 4.252319 6.459015 2.407134 0.000000 2.392283 3.715062 7.164846 3.715164 1.419896 0.000000 1.404133 2.430660 8.573902 4.879308 2.473506 1.410735 0.000000 7.329497 9.109822 2.415388 4.308420 5.116390 5.417219 6.801988 0.000000 4.240148 3.745993 7.403619 2.800046 1.420890 2.440132 2.839918 6.355247 0.000000 4.972058 5.755470 4.981246 1.278459 1.504355 2.581494 3.873993 3.878424 2.503309 0.000000 2.505736 1.405703 9.293884 5.071461 2.847534 2.442153 1.425835 7.768361 2.450480 4.350557 0.000000 3.774794 2.468326 8.764552 4.203042 2.452247 2.809191 2.458276 7.564115 1.403419 3.805042 1.416647 0.000000 6.556555 7.993186 2.784533 2.847083 3.838653 4.398121 5.808538 1.464541 4.983927 2.482354 6.611781 6.254175 0.000000 5.214427 6.644098 4.149417 2.409356 2.579315 3.028245 4.438066 2.537439 3.854946 1.484916 5.274873 5.028611 1.371782 0.000000 8.749045 10.438878 1.402480 5.108057 6.334158 6.774534 8.173729 1.431408 7.472276 4.970589 9.074075 8.753793 2.499796 3.799446 0.000000 6.985064 9.130785 3.704072 5.283005 5.513754 5.446254 6.729949 1.425435 6.875197 4.559680 7.878736 7.928243 2.546963 3.078075 2.436535 0.000000 9.679757 11.582685 2.459270 6.507320 7.587696 7.880001 9.250029 2.482467 8.788107 6.289550 10.248442 10.030035 3.808291 5.013142 1.414499 2.818441 0.000000 8.107344 10.407316 4.224380 6.640328 6.908172 6.760731 7.990755 2.476713 8.277563 5.962700 9.195519 9.308324 3.835128 4.483254 2.822350 1.406795 2.448036 0.000000 9.396356 11.568448 3.738353 7.164881 7.833774 7.873904 9.169692 2.863311 9.141400 6.706288 10.302307 10.276384 4.327222 5.287470 2.444346 2.441576 1.410051 1.416893 0.000000 1.478715 2.920785 10.538354 7.217077 4.854260 3.620056 2.475351 8.544905 5.172838 6.159128 3.093050 4.454419 7.786141 6.459730 9.953512 8.164698 10.859626 9.234436 10.537359 0.000000 2.529433 4.558179 6.814412 4.120784 2.206244 1.093270 2.129549 4.822078 3.450375 2.861262 3.409184 3.901334 4.045772 2.734363 6.232152 4.623996 7.214751 5.869442 7.060917 3.785059 0.000000 5.333001 4.647442 7.177825 2.420467 2.162153 3.422946 3.933627 6.487167 1.093984 2.658089 3.450361 2.184143 5.044074 4.134431 7.450094 7.209311 8.823056 8.613311 9.336987 6.247522 4.350686 0.000000 4.673786 2.708854 9.547735 4.849529 3.447571 3.907763 3.450371 8.512177 2.172610 4.675532 2.176271 1.098601 7.154575 5.992912 9.644106 8.953483 10.955494 10.343209 11.269551 5.170601 4.999747 2.524998 0.000000 7.267586 8.381112 2.362052 2.467286 4.130962 4.975027 6.363421 2.187691 5.042178 2.635741 6.977404 6.403493 1.097487 2.105431 2.669961 3.497576 4.082598 4.664221 4.895957 8.475800 4.821077 4.863494 7.191368 0.000000 4.525457 6.362898 4.869245 3.367915 2.763830 2.659232 4.005720 2.823582 4.169526 2.224739 5.074774 5.128307 2.150470 1.094501 4.233223 2.819659 5.249234 4.182840 5.228651 5.786812 2.015868 4.690153 6.174985 3.093687 0.000000 5.973360 8.248030 4.586642 5.166588 4.921397 4.627701 5.831466 2.176785 6.326872 4.227302 7.054897 7.252578 2.776832 2.781021 3.431709 1.095071 3.913473 2.163272 3.430017 7.147517 3.714684 6.807370 8.313069 3.855742 2.158515 0.000000 10.745923 12.578162 2.710033 7.227474 8.510604 8.888609 10.272665 3.473256 9.652311 7.151461 11.226444 10.934699 4.680769 5.959290 2.181692 3.916264 1.097826 3.444268 2.178842 11.924241 8.263523 9.601272 11.823952 4.761693 6.283185 5.011298 0.000000 8.110543 10.596779 5.318885 7.438959 7.411195 7.063218 8.182448 3.464010 8.813965 6.634949 9.468868 9.735078 4.718417 5.154042 3.916923 2.173788 3.440165 1.094575 2.182347 9.174306 6.083291 9.256653 10.799950 5.630490 4.647453 2.490726 4.349283 0.000000 10.290515 12.555942 4.626630 8.258536 8.898273 8.879713 10.144849 3.958515 10.219043 7.795180 11.314594 11.334450 5.422322 6.366435 3.435445 3.436451 2.171949 2.184996 1.095209 11.400324 8.024728 10.429244 12.337829 5.969545 6.252813 4.336478 2.503460 2.519339 0.000000 3.869209 0.989674 11.154134 6.705087 4.703639 4.420747 3.263870 9.723212 3.911530 6.174689 1.981730 2.516935 8.526216 7.211583 11.007164 9.851356 12.205243 11.162660 12.275575 3.863055 5.354646 4.644455 2.330428 8.808480 7.048327 9.015942 13.170207 11.409333 13.286852 0.000000 2.133763 3.335372 10.357146 7.083289 4.842743 3.708965 2.761735 8.442946 5.169188 6.074597 3.344865 4.545100 7.671457 6.390565 9.813389 8.121769 10.731391 9.197016 10.454938 1.107183 3.864030 6.194571 5.256832 8.321369 5.783682 7.155606 11.773371 9.180876 11.324113 4.193833 0.000000 2.139288 2.268528 11.270163 7.621628 5.244363 4.165684 2.822925 9.363268 5.280155 6.660828 2.930347 4.306136 8.502978 7.146579 10.766096 9.066586 11.733395 10.183249 11.470428 1.101413 4.548175 6.319739 4.822661 9.116167 6.562360 8.062849 12.789057 10.158804 12.359320 3.114630 1.808945 0.000000 2.054257 3.880323 11.013711 8.023842 5.678451 4.342681 3.340037 8.888865 6.138364 6.892538 4.106925 5.484223 8.284705 6.999452 10.307468 8.338809 11.101622 9.288770 10.642856 1.100543 4.272991 7.225486 6.221749 9.066981 6.200386 7.279482 12.184372 9.098569 11.435459 4.816124 1.806560 1.811718 0.000000 10.315558 11.674220 0.988968 5.655537 7.435287 8.153447 9.562539 3.260823 8.346783 5.950053 10.274356 9.718202 3.770518 5.137385 1.987124 4.420954 2.517828 4.691179 3.918607 11.513405 7.792077 8.071317 10.477019 3.318209 5.835815 5.386021 2.341192 5.770828 4.633799 12.124484 11.318398 12.254052 11.975393 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7416924 0.1247755 0.1075170</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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 8968 LenP2D= 28661.</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= 228 RedAO= T EigKep= 4.58D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34.</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">-917.436960226604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.463122807849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026162581245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.638560128756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175437320907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.298553219076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.340006909680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.532541179364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.233987960288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.756324530277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223783350913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.764491705834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008167175557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767311190293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002819484458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767710289034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000399098742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767726972789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016683754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767738257820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011285032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767736880791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001377030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767738779843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001899053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767738776434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767738805041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767738810962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767738811171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767738811201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.767738811199</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">-917.767738811</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.148192898812e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.918419149688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.698524505937e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   983040000 MDV=   642088024</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   642088024 LenY=   642035599</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=  26106 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">6.33974142e-01 8.89364085e-01 1.36406493e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012511746 0.020327387 -0.030926712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016621165 0.026321131 -0.000948318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018517931 -0.025820947 0.000145832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008358669 -0.047134415 -0.009385531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004133966 0.005305311 0.001143844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005566209 0.007275853 0.000474024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012094537 -0.002930404 0.001632259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045151182 -0.023506177 -0.006216329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011777050 -0.012453160 0.004318961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020958453 0.028810878 0.004501674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000195417 -0.014231569 0.003080236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009671565 -0.012559461 -0.000139858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028553052 -0.003969666 -0.001377350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026416371 -0.003951479 -0.002007049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022695256 0.012827742 0.000658467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008955247 0.024863839 -0.000834372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011005100 0.008330779 0.001572841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004256674 0.015309702 -0.003884023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010139986 0.004289508 0.002651007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001001284 0.010362135 0.011277539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003097949 0.003423834 -0.001431344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420063 -0.003876085 -0.001009075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006638682 -0.003914573 0.002753883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003447041 -0.009248037 0.000952311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544990 0.007685003 0.003258259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006225702 -0.003508305 -0.002017499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006673621 -0.004103171 0.002904563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011492 0.005959907 -0.001649523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005301352 0.003289193 0.000775067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012571419 -0.008587085 0.004749972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008757409 0.000738295 0.005712917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004081218 -0.001088413 0.008347249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831619 0.003322856 -0.004099698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012550965 -0.007560407 0.005015776</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047134415</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012467385</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">-917.796668408508</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796689912697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021504189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796689795900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796689988145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796690006464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796690017110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796690017466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796690017462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796690017488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-917.796690017</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">9.133668667158e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.855800108208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.668309045865e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   983040000 MDV=   642088024</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   642088024 LenY=   642035599</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=  26106 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="228">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.810082 -18.804553 -18.782871 -18.730291 -9.981727 -9.981470 -9.972613 -9.967762 -9.937406 -9.926427 -9.922891 -9.921038 -9.918604 -9.917918 -9.914282 -9.913108 -9.913099 -9.912871 -9.907659 -9.902677 -0.989055 -0.984071 -0.954080 -0.923357 -0.789387 -0.782834 -0.729417 -0.696010 -0.690364 -0.683842 -0.671535 -0.626550 -0.600437 -0.584794 -0.576037 -0.551243 -0.520621 -0.505829 -0.502093 -0.484200 -0.459737 -0.448929 -0.434621 -0.426285 -0.422161 -0.404335 -0.401480 -0.396165 -0.389815 -0.380781 -0.372950 -0.366460 -0.363721 -0.357421 -0.345794 -0.343637 -0.335042 -0.325424 -0.319528 -0.311150 -0.304446 -0.301046 -0.296557 -0.282808 -0.268803 -0.249726 -0.221753 -0.219876 -0.198501 -0.192909 -0.188748 -0.105204 -0.056570 -0.040504 -0.036642 -0.005476 0.014827 0.023537 0.040801 0.050525 0.075938 0.084074 0.098999 0.107889 0.118618 0.123034 0.126465 0.134410 0.141665 0.148206 0.159423 0.164103 0.169473 0.177769 0.183233 0.186442 0.189622 0.200511 0.213901 0.220627 0.226764 0.231414 0.236466 0.246496 0.252179 0.257544 0.261964 0.269365 0.271974 0.279525 0.288977 0.291606 0.295415 0.310592 0.314971 0.316385 0.323938 0.331133 0.333936 0.337679 0.344183 0.353825 0.356598 0.359363 0.367582 0.371643 0.376658 0.378624 0.392841 0.394066 0.398790 0.403260 0.407856 0.413336 0.415631 0.423130 0.428285 0.432937 0.454568 0.456748 0.464626 0.473450 0.495759 0.499367 0.507883 0.513119 0.514927 0.516462 0.526537 0.548001 0.572614 0.587620 0.590793 0.609617 0.619386 0.642845 0.649894 0.659111 0.675532 0.687968 0.700482 0.712060 0.718814 0.725418 0.732061 0.747292 0.764789 0.793546 0.815540 0.837931 0.844946 0.853429 0.875378 0.890971 0.904078 0.912614 0.931848 0.941856 0.950916 0.956932 0.963216 0.990728 0.993842 1.000169 1.033395 1.042159 1.072867 1.086895 1.103057 1.112307 1.128153 1.136753 1.147842 1.153257 1.201774 1.207964 1.218776 1.231543 1.260388 1.301012 1.406397 1.429106 1.460249 1.512674 1.688903 1.710121 1.715985 1.747881 22.238275 22.383503 22.493708 22.515845 22.521107 22.556100 22.563386 22.583301 22.611396 22.651475 22.673151 22.705722 22.710536 22.753852 22.782749 22.795687 41.503924 41.507099 41.555514 41.570457</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.116850 29.116734 29.117279 29.117496 15.955905 15.956105 15.955732 15.955804 15.958556 15.953889 15.956045 15.954517 15.954216 15.954500 15.953268 15.953604 15.953360 15.955561 15.954268 15.952919 2.551102 2.577805 2.576280 2.586095 1.553163 1.597954 1.586611 1.725890 1.712467 1.725805 1.701349 1.666495 1.667421 1.524934 1.598905 1.634914 1.662657 1.594148 1.512945 1.594453 1.275915 1.451559 1.552394 1.384413 1.510950 1.241782 1.322109 1.299733 1.397377 1.383763 1.245570 1.576290 1.381539 1.530951 1.823721 1.480893 1.713223 1.837637 1.775560 1.672467 1.547587 1.764135 1.752981 1.515751 1.367504 1.904835 1.441074 1.591393 1.581078 1.919197 2.342051 1.630525 1.544660 1.503305 1.614057 1.663679 1.587888 1.490119 1.827307 1.928634 1.424662 1.567791 1.500153 1.830152 1.623921 1.362164 1.378513 1.249057 1.454434 1.751356 1.569053 2.044053 1.691659 1.517861 1.604342 1.237645 1.574637 1.529585 1.166228 1.664998 1.163779 1.490932 1.418309 1.338505 1.352082 1.277393 1.478940 1.598866 1.359486 1.462377 1.519462 1.451617 1.451428 1.816280 1.727825 1.533859 1.599467 1.679582 1.471070 2.052171 1.673022 2.183596 1.626667 1.627212 1.446235 1.525662 1.722268 1.564512 2.042288 2.236556 1.557237 1.777064 2.016395 2.336678 2.084861 1.838437 1.548442 2.093738 2.212166 1.972748 2.370416 1.584098 1.962071 1.797445 1.917706 1.655900 1.864590 2.124194 2.278921 2.263354 2.465805 2.405179 2.835595 3.027546 2.647157 2.248665 2.462933 2.640517 2.464424 2.704908 2.438278 2.495997 2.378068 2.692389 2.350178 2.458050 2.584378 2.660879 2.485134 2.852054 2.849644 3.035711 2.451433 2.802195 3.046045 2.981851 2.810142 2.887802 2.845594 2.792574 2.745840 2.864946 2.806998 2.706730 2.906948 2.873683 2.697690 2.860525 2.849504 2.858902 2.742445 2.632349 2.705511 2.924203 2.784346 2.993359 2.684522 2.840303 2.810730 2.743768 2.861036 2.865113 2.929388 2.886161 5.153288 5.051852 5.066848 5.370625 57.411762 57.407042 57.409982 57.409549 57.391701 57.406806 57.404773 57.405376 57.399175 57.396728 57.397887 57.393371 57.395711 57.389992 57.384017 57.388848 105.845861 105.845952 105.842093 105.843979</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.133668667158D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="228">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13232 0.85942 0.94198 0.90688 1.21116 1.00644 1.21143 0.36931 0.23058 0.42153 1.13230 0.85945 0.94693 0.90135 0.98456 1.16014 1.31148 0.23552 0.38228 0.52866 1.13230 0.85945 0.94782 0.89897 1.11888 1.03916 1.29939 0.32975 0.29296 0.51502 1.13253 0.85918 0.97378 0.86784 1.33228 1.04967 0.98267 0.46228 0.22851 0.36338 1.17436 0.81384 0.75173 0.46796 0.90758 0.90899 0.79004 -0.09436 -0.30758 0.23537 1.17435 0.81391 0.74916 0.58469 0.91896 0.93704 0.76569 0.14794 0.12867 0.24351 1.17439 0.81394 0.76391 0.33689 0.94208 0.76806 0.83886 -0.03712 -0.02063 0.21232 1.17431 0.81389 0.75201 0.44247 0.89984 0.91172 0.80819 -0.15365 -0.19097 0.21506 1.17438 0.81402 0.75299 0.56051 0.90721 0.96187 0.74140 0.06679 0.18229 0.21262 1.17459 0.81374 0.78571 0.37408 0.93092 0.85614 0.69312 0.04567 0.06366 0.18329 1.17444 0.81393 0.77186 0.33394 0.76487 0.94299 0.82463 -0.00295 -0.01409 0.20901 1.17432 0.81409 0.74310 0.55276 0.93700 0.89425 0.80588 0.13864 0.02984 0.27768 1.17442 0.81387 0.75792 0.57453 0.92288 0.96479 0.70501 -0.03312 0.16433 0.19786 1.17435 0.81390 0.74913 0.55099 0.91891 0.92042 0.78209 0.01392 0.11066 0.26299 1.17447 0.81384 0.77346 0.36036 0.96925 0.75636 0.79525 -0.01443 0.01801 0.19335 1.17439 0.81399 0.75376 0.55746 0.94419 0.90821 0.75388 0.14781 0.07005 0.22911 1.17432 0.81413 0.74412 0.54089 0.91069 0.91477 0.81193 0.11767 0.10515 0.27002 1.17438 0.81414 0.75064 0.53340 0.90484 0.93273 0.77878 -0.02659 0.16064 0.24599 1.17443 0.81414 0.75846 0.52285 0.93774 0.90728 0.75022 0.09112 0.01958 0.22686 1.17437 0.81432 0.74878 0.68988 0.85260 0.90189 0.87309 0.13988 0.17117 0.15440 0.51359 0.24136 0.50849 0.20925 0.51254 0.26872 0.50540 0.18971 0.51970 0.27439 0.51732 0.25105 0.51306 0.26636 0.51530 0.25326 0.51526 0.25321 0.48138 0.15378 0.51260 0.27491 0.50938 0.22784 0.51413 0.25508 0.48240 0.15415</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.291040 -0.442666 -0.433691 -0.252108 0.352077 -0.463925 0.207292 0.327143 -0.374063 0.079083 0.181379 -0.367563 -0.242491 -0.297355 0.160080 -0.352844 -0.403689 -0.268945 -0.202675 -0.520382 0.245053 0.282261 0.218735 0.304891 0.205910 0.231635 0.220577 0.231441 0.231531 0.364840 0.212485 0.262787 0.230789 0.363450</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.97448366e-01 7.79736255e-01 2.60439875e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5019 1.9819 0.6620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1489</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.0325 -114.2787 -122.2909</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2106 -4.3969 3.0724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">42.1682 -17.0780 -25.0902 3.2106 -4.3969 3.0724</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.5343 20.6236 -29.7609 -2.8798 -86.5803 20.1986 -17.4674 -7.1481 -7.7246 -26.7633</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7220.6313 -1737.4500 -192.7128 138.6158 93.4885 118.7792 71.5836 122.5290 62.4774 -1626.2203 -1874.6832 -345.4020 13.1814 -13.7983 33.5273</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">-917.79669</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.557E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.774E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">31.3510337,-12.6971022,-18.6539315,2.3870369,-3.2690099,2.2842859</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1974484 0.7797363 0.2604399</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="-3.59826108"
                        y3="2.36499296"
                        z3="-0.15799714">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016921 -0.000039511 -0.000021964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018755 0.000013674 0.000032043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009407 0.000031598 0.000005273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013663 0.000011486 -0.000020256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029792 0.000045402 -0.000011744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003233 -0.000051575 0.000008133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014177 0.000055749 0.000001495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002981 0.000014493 -0.000005744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031196 -0.000008476 0.000002817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000798 -0.000031783 0.000044512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000031985 0.000006998 -0.000014581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000038946 -0.000033665 0.000008382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018393 -0.000026710 -0.000004923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010048 0.000023868 -0.000015420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007158 -0.000034668 -0.000005207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008448 0.000012919 0.000000690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015100 0.000034956 -0.000006011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001007 0.000013443 -0.000001923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011713 -0.000016822 0.000002126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016998 0.000019199 0.000007057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011528 0.000009991 0.000004021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004003 -0.000004127 -0.000004150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008102 -0.000001664 0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005033 0.000006269 0.000004229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006781 0.000004464 -0.000011067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010083 -0.000005490 0.000007407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000746 -0.000005215 0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002990 0.000001878 -0.000000481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003359 0.000004487 -0.000001875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008668 -0.000013735 -0.000017469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011936 -0.000013976 0.000011790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009241 -0.000010232 0.000008511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002277 -0.000005154 0.000005719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000008205 -0.000008071 -0.000013926</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.76885124"
                        y3="0.45742641"
                        z3="-0.08108279"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.61842395"
                        y3="-2.02585989"
                        z3="0.42917831"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.10794829"
                        y3="-2.5911604"
                        z3="0.44485018"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.72329204"
                        y3="-0.82673274"
                        z3="0.17698516"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05833631"
                        y3="0.54950746"
                        z3="0.07792735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.39838608"
                        y3="0.98612697"
                        z3="0.01626723"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.3275809"
                        y3="-0.02795706"
                        z3="0.00940653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7782867"
                        y3="-1.77714901"
                        z3="0.22820945"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.31269111"
                        y3="-1.34469768"
                        z3="0.24770007"/>
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                        id="a11"
                        x3="-4.44061104"
                        y3="0.01338974"
                        z3="0.03979604"/>
                  <atom elementType="C"
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                        x3="-4.1167102"
                        y3="-1.36040534"
                        z3="0.16088879"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.11533594"
                        y3="-0.83477881"
                        z3="0.165547"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.81811125"
                        y3="-0.397233"
                        z3="0.07866343"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.60838845"
                        y3="-0.65236841"
                        z3="0.14568245"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.314268"
                        y3="1.36815745"
                        z3="-0.27791071"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.80751581"
                        y3="0.08381546"
                        z3="0.00099874"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.50073155"
                        y3="2.10996906"
                        z3="-0.4231428"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.75395935"
                        y3="1.46395366"
                        z3="-0.2828935"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.62164665"
                        y3="3.03564673"
                        z3="0.67236678"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.29782514"
                        y3="1.33448302"
                        z3="0.05194234"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.51284269"
                        y3="-2.83456985"
                        z3="0.31877195"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.92590296"
                        y3="-2.10303494"
                        z3="0.18605744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.26026409"
                        y3="-1.9028214"
                        z3="0.37232872"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.59085872"
                        y3="0.65322473"
                        z3="-0.12828614"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.35044209"
                        y3="1.87550203"
                        z3="-0.39113945"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.77727973"
                        y3="-0.41912804"
                        z3="0.10975222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.45642985"
                        y3="3.18092022"
                        z3="-0.64494443"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.68412095"
                        y3="2.03125317"
                        z3="-0.39449302"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.39094397"
                        y3="-0.31220348"
                        z3="-0.09227719"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.40238871"
                        y3="2.8891124"
                        z3="1.74768414"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.63092468"
                        y3="2.66106991"
                        z3="0.43964016"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.53308547"
                        y3="4.10206904"
                        z3="0.41527472"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.54292375"
                        y3="-2.3691204"
                        z3="0.50354799"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,17,19H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,13,9,14,12,6,8,5,15,10,11,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s5;s4s5;s2s7;s9s11;s8;s10s13;s3s8;s8;s15;s16;s17s18;s1;s6;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s20;s20;s3;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226341</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14O4)]</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="-3.59826"
                        y3="2.36499"
                        z3="-0.1580"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.76885"
                        y3="0.45743"
                        z3="-0.08108"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.61842"
                        y3="-2.02586"
                        z3="0.42918"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.10795"
                        y3="-2.59116"
                        z3="0.44485"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.72329"
                        y3="-0.82673"
                        z3="0.17699"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05834"
                        y3="0.54951"
                        z3="0.07793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.39839"
                        y3="0.98613"
                        z3="0.01627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.32758"
                        y3="-0.02796"
                        z3="0.00941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.77829"
                        y3="-1.77715"
                        z3="0.22821"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.31269"
                        y3="-1.3447"
                        z3="0.2477"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.44061"
                        y3="0.01339"
                        z3="0.0398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.11671"
                        y3="-1.36041"
                        z3="0.16089"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.11534"
                        y3="-0.83478"
                        z3="0.16555"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.81811"
                        y3="-0.39723"
                        z3="0.07866"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.60839"
                        y3="-0.65237"
                        z3="0.14568"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.31427"
                        y3="1.36816"
                        z3="-0.27791"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.80752"
                        y3="0.08382"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.50073"
                        y3="2.10997"
                        z3="-0.42314"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.75396"
                        y3="1.46395"
                        z3="-0.28289"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.62165"
                        y3="3.03565"
                        z3="0.67237"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.29783"
                        y3="1.33448"
                        z3="0.05194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.51284"
                        y3="-2.83457"
                        z3="0.31877"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.9259"
                        y3="-2.10304"
                        z3="0.18606"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.26026"
                        y3="-1.90282"
                        z3="0.37233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.59086"
                        y3="0.65323"
                        z3="-0.12829"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.35044"
                        y3="1.8755"
                        z3="-0.39114"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.77728"
                        y3="-0.41913"
                        z3="0.10975"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.45643"
                        y3="3.18092"
                        z3="-0.64494"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.68412"
                        y3="2.03125"
                        z3="-0.39449"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.39094"
                        y3="-0.3122"
                        z3="-0.09228"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.40239"
                        y3="2.88911"
                        z3="1.74768"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.63093"
                        y3="2.66107"
                        z3="0.43964"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.53308"
                        y3="4.10207"
                        z3="0.41528"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.54292"
                        y3="-2.36912"
                        z3="0.50355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C16H14O4"/>
               <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/C16H14O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,17,19H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,13,9,14,12,6,8,5,15,10,11,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s5;s4s5;s2s7;s9s11;s8;s10s13;s3s8;s8;s15;s16;s17s18;s1;s6;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s20;s20;s3;/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-23513.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=000226341-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">000226341</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000162 0.000039 0.068945 0.014555</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.194143e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1356.3275305945</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-3.598261"
                                 y3="2.364993"
                                 z3="-0.157997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.768851"
                                 y3="0.457426"
                                 z3="-0.081083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.618424"
                                 y3="-2.02586"
                                 z3="0.429178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.107948"
                                 y3="-2.59116"
                                 z3="0.44485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.723292"
                                 y3="-0.826733"
                                 z3="0.176985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.058336"
                                 y3="0.549507"
                                 z3="0.077927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.398386"
                                 y3="0.986127"
                                 z3="0.016267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.327581"
                                 y3="-0.027957"
                                 z3="0.009407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.778287"
                                 y3="-1.777149"
                                 z3="0.228209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.312691"
                                 y3="-1.344698"
                                 z3="0.2477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.440611"
                                 y3="0.01339"
                                 z3="0.039796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.11671"
                                 y3="-1.360405"
                                 z3="0.160889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.115336"
                                 y3="-0.834779"
                                 z3="0.165547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.818111"
                                 y3="-0.397233"
                                 z3="0.078663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.608388"
                                 y3="-0.652368"
                                 z3="0.145682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.314268"
                                 y3="1.368157"
                                 z3="-0.277911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.807516"
                                 y3="0.083815"
                                 z3="0.000999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.500732"
                                 y3="2.109969"
                                 z3="-0.423143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.753959"
                                 y3="1.463954"
                                 z3="-0.282894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.621647"
                                 y3="3.035647"
                                 z3="0.672367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.297825"
                                 y3="1.334483"
                                 z3="0.051942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.512843"
                                 y3="-2.83457"
                                 z3="0.318772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.925903"
                                 y3="-2.103035"
                                 z3="0.186057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.260264"
                                 y3="-1.902821"
                                 z3="0.372329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.590859"
                                 y3="0.653225"
                                 z3="-0.128286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.350442"
                                 y3="1.875502"
                                 z3="-0.391139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.77728"
                                 y3="-0.419128"
                                 z3="0.109752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.45643"
                                 y3="3.18092"
                                 z3="-0.644944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.684121"
                                 y3="2.031253"
                                 z3="-0.394493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.390944"
                                 y3="-0.312203"
                                 z3="-0.092277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.402389"
                                 y3="2.889112"
                                 z3="1.747684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.630925"
                                 y3="2.66107"
                                 z3="0.43964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.533085"
                                 y3="4.102069"
                                 z3="0.415275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.542924"
                                 y3="-2.36912"
                                 z3="0.503548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,17,19H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,13,9,14,12,6,8,5,15,10,11,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s5;s4s5;s2s7;s9s11;s8;s10s13;s3s8;s8;s15;s16;s17s18;s1;s6;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.890707 0.000000 9.334789 10.692173 0.000000 6.091729 6.451070 4.760084 0.000000 3.716832 4.252318 6.459015 2.407133 0.000000 2.392283 3.715062 7.164846 3.715163 1.419896 0.000000 1.404133 2.430660 8.573902 4.879308 2.473506 1.410735 0.000000 7.329497 9.109822 2.415388 4.308420 5.116390 5.417219 6.801988 0.000000 4.240148 3.745993 7.403619 2.800046 1.420890 2.440132 2.839918 6.355248 0.000000 4.972059 5.755470 4.981246 1.278458 1.504355 2.581494 3.873993 3.878424 2.503309 0.000000 2.505736 1.405703 9.293884 5.071461 2.847534 2.442153 1.425834 7.768361 2.450480 4.350558 0.000000 3.774794 2.468325 8.764552 4.203042 2.452247 2.809190 2.458275 7.564115 1.403419 3.805042 1.416647 0.000000 6.556555 7.993186 2.784533 2.847082 3.838653 4.398120 5.808538 1.464541 4.983928 2.482354 6.611781 6.254175 0.000000 5.214426 6.644097 4.149417 2.409355 2.579315 3.028244 4.438065 2.537440 3.854946 1.484916 5.274872 5.028610 1.371783 0.000000 8.749044 10.438877 1.402480 5.108056 6.334158 6.774533 8.173729 1.431407 7.472276 4.970588 9.074075 8.753792 2.499795 3.799445 0.000000 6.985064 9.130784 3.704072 5.283005 5.513754 5.446254 6.729949 1.425434 6.875197 4.559680 7.878736 7.928243 2.546963 3.078075 2.436534 0.000000 9.679757 11.582685 2.459269 6.507320 7.587696 7.880001 9.250029 2.482467 8.788107 6.289550 10.248442 10.030035 3.808291 5.013143 1.414499 2.818441 0.000000 8.107344 10.407317 4.224380 6.640328 6.908172 6.760731 7.990755 2.476714 8.277564 5.962700 9.195519 9.308324 3.835129 4.483254 2.822350 1.406796 2.448036 0.000000 9.396355 11.568447 3.738354 7.164881 7.833774 7.873904 9.169691 2.863311 9.141400 6.706288 10.302307 10.276383 4.327222 5.287470 2.444346 2.441576 1.410052 1.416892 0.000000 1.478716 2.920785 10.538354 7.217077 4.854260 3.620057 2.475352 8.544906 5.172838 6.159129 3.093050 4.454419 7.786142 6.459730 9.953512 8.164698 10.859627 9.234437 10.537359 0.000000 2.529433 4.558179 6.814412 4.120784 2.206244 1.093270 2.129550 4.822078 3.450376 2.861262 3.409184 3.901334 4.045772 2.734363 6.232152 4.623996 7.214751 5.869442 7.060916 3.785060 0.000000 5.333001 4.647441 7.177825 2.420468 2.162153 3.422946 3.933627 6.487167 1.093984 2.658089 3.450361 2.184143 5.044074 4.134431 7.450094 7.209311 8.823056 8.613312 9.336987 6.247522 4.350686 0.000000 4.673787 2.708853 9.547735 4.849529 3.447571 3.907763 3.450371 8.512177 2.172610 4.675532 2.176271 1.098602 7.154575 5.992912 9.644105 8.953483 10.955494 10.343209 11.269551 5.170602 4.999747 2.524998 0.000000 7.267585 8.381112 2.362052 2.467286 4.130962 4.975027 6.363421 2.187691 5.042178 2.635741 6.977404 6.403493 1.097487 2.105431 2.669960 3.497575 4.082598 4.664221 4.895957 8.475800 4.821077 4.863494 7.191368 0.000000 4.525457 6.362898 4.869245 3.367915 2.763831 2.659232 4.005720 2.823582 4.169527 2.224739 5.074774 5.128307 2.150471 1.094501 4.233222 2.819658 5.249234 4.182840 5.228651 5.786812 2.015868 4.690154 6.174985 3.093687 0.000000 5.973360 8.248030 4.586642 5.166588 4.921397 4.627700 5.831466 2.176785 6.326872 4.227302 7.054897 7.252578 2.776832 2.781021 3.431709 1.095071 3.913474 2.163272 3.430017 7.147518 3.714684 6.807370 8.313069 3.855741 2.158515 0.000000 10.745923 12.578162 2.710033 7.227474 8.510604 8.888609 10.272666 3.473256 9.652311 7.151461 11.226444 10.934699 4.680769 5.959290 2.181693 3.916264 1.097826 3.444268 2.178842 11.924242 8.263523 9.601273 11.823953 4.761694 6.283185 5.011299 0.000000 8.110543 10.596779 5.318885 7.438959 7.411195 7.063218 8.182448 3.464010 8.813965 6.634949 9.468868 9.735077 4.718417 5.154042 3.916922 2.173789 3.440165 1.094575 2.182346 9.174306 6.083291 9.256654 10.799950 5.630490 4.647453 2.490727 4.349282 0.000000 10.290515 12.555942 4.626630 8.258535 8.898273 8.879713 10.144849 3.958515 10.219043 7.795180 11.314594 11.334449 5.422322 6.366435 3.435444 3.436451 2.171950 2.184995 1.095209 11.400324 8.024728 10.429244 12.337829 5.969545 6.252813 4.336478 2.503459 2.519339 0.000000 3.869209 0.989674 11.154135 6.705087 4.703639 4.420747 3.263870 9.723213 3.911530 6.174689 1.981730 2.516935 8.526216 7.211583 11.007163 9.851356 12.205243 11.162661 12.275575 3.863055 5.354646 4.644455 2.330428 8.808480 7.048328 9.015941 13.170208 11.409333 13.286852 0.000000 2.133763 3.335372 10.357146 7.083289 4.842743 3.708965 2.761735 8.442946 5.169188 6.074597 3.344865 4.545099 7.671458 6.390565 9.813388 8.121769 10.731391 9.197017 10.454938 1.107183 3.864030 6.194571 5.256832 8.321368 5.783682 7.155606 11.773371 9.180877 11.324114 4.193832 0.000000 2.139288 2.268529 11.270163 7.621629 5.244364 4.165684 2.822926 9.363268 5.280155 6.660828 2.930347 4.306136 8.502979 7.146579 10.766096 9.066586 11.733396 10.183250 11.470428 1.101414 4.548175 6.319739 4.822661 9.116167 6.562361 8.062849 12.789058 10.158804 12.359321 3.114629 1.808945 0.000000 2.054256 3.880324 11.013711 8.023841 5.678451 4.342682 3.340036 8.888865 6.138364 6.892538 4.106925 5.484223 8.284705 6.999452 10.307467 8.338809 11.101622 9.288770 10.642855 1.100543 4.272991 7.225486 6.221749 9.066981 6.200386 7.279481 12.184372 9.098569 11.435459 4.816124 1.806560 1.811719 0.000000 10.315558 11.674220 0.988968 5.655537 7.435287 8.153447 9.562539 3.260823 8.346783 5.950053 10.274356 9.718202 3.770518 5.137385 1.987124 4.420953 2.517827 4.691179 3.918607 11.513406 7.792077 8.071318 10.477020 3.318209 5.835815 5.386021 2.341192 5.770827 4.633799 12.124484 11.318398 12.254052 11.975393 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14O4</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="-3.731297"
                                 y3="2.100661"
                                 z3="-0.16564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.78401"
                                 y3="0.068803"
                                 z3="-0.284419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.722421"
                                 y3="-1.832802"
                                 z3="0.282455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.039293"
                                 y3="-2.673878"
                                 z3="0.143538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.674067"
                                 y3="-0.991881"
                                 z3="-0.028432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.089516"
                                 y3="0.365874"
                                 z3="-0.031152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.452027"
                                 y3="0.726587"
                                 z3="-0.091347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.321742"
                                 y3="0.112279"
                                 z3="-0.01563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.670632"
                                 y3="-2.003662"
                                 z3="-0.074123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.236416"
                                 y3="-1.430117"
                                 z3="0.036315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.433971"
                                 y3="-0.304534"
                                 z3="-0.16603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.030212"
                                 y3="-1.662201"
                                 z3="-0.141424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.157579"
                                 y3="-0.773862"
                                 z3="0.050391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.838234"
                                 y3="-0.407777"
                                 z3="-0.033866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.635023"
                                 y3="-0.444553"
                                 z3="0.103359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.229782"
                                 y3="1.523146"
                                 z3="-0.196905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.790134"
                                 y3="0.369631"
                                 z3="0.043113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.371926"
                                 y3="2.342231"
                                 z3="-0.257573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.658908"
                                 y3="1.761974"
                                 z3="-0.136907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.808944"
                                 y3="2.644369"
                                 z3="0.688561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.377355"
                                 y3="1.193778"
                                 z3="0.020234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.343702"
                                 y3="-3.04752"
                                 z3="-0.057437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.793496"
                                 y3="-2.45075"
                                 z3="-0.191578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.362652"
                                 y3="-1.844287"
                                 z3="0.179278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.552065"
                                 y3="0.64033"
                                 z3="-0.166196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.239464"
                                 y3="1.980282"
                                 z3="-0.294262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.786198"
                                 y3="-0.082431"
                                 z3="0.136482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.267389"
                                 y3="3.422608"
                                 z3="-0.398831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.555141"
                                 y3="2.389747"
                                 z3="-0.183294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.358245"
                                 y3="-0.732852"
                                 z3="-0.368433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.601852"
                                 y3="2.428784"
                                 z3="1.754623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.789169"
                                 y3="2.230224"
                                 z3="0.404388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.779935"
                                 y3="3.730741"
                                 z3="0.514924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.664343"
                                 y3="-2.125943"
                                 z3="0.352539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O4/c1-20-16-10-12(7-9-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,17,19H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,16,17,13,9,14,12,6,8,5,15,10,11,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s5;s4s5;s2s7;s9s11;s8;s10s13;s3s8;s8;s15;s16;s17s18;s1;s6;s9;s12;s13;s14;s16;s17;s18;s19;s2;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7416924 0.1247755 0.1075170</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= 11026 NPrTT= 57078 LenC2= 8968 LenP2D= 28661.</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= 228 RedAO= T EigKep= 4.58D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34.</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">-917.480886306067</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.112183042822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.368703263245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.340484905836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228301863014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.571814987725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231330081889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.761467137947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189652150223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.792277989673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030810851725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.795526200489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003248210816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796561747322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001035546833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796716204465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154457143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796744919200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028714735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796745991188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001071988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796700708957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045282231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796700424531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000284426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796700930127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000505597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796701016394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796701056036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796701058034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796701058139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.796701058146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-917.796701058</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.133667842293e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.855800027894e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.668309012012e+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=346956733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177682 IEndB=      177682 NGot=   402653184 MDV=    61700832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61700832 LenY=    61648407</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=  26106 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652612 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=346789291.</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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.27D+03 2.54D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.02D+02 2.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.26D-01 7.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.32D-04 1.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 9.95D-08 3.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 7.02D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.86D-15 2.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 105 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 228.62 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">389.952 16.637 215.821 3.667 -4.172 80.074</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">700.506 25.140 481.845 14.750 -21.548 120.897</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">PT2128.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-12T02:39:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.81008 -18.80455 -18.78288 -18.73029 -9.98173 -9.98147 -9.97261 -9.96777 -9.93741 -9.92642 -9.92289 -9.92104 -9.91861 -9.91792 -9.91428 -9.91311 -9.91310 -9.91287 -9.90766 -9.90268 -0.98906 -0.98407 -0.95408 -0.92336 -0.78939 -0.78284 -0.72942 -0.69601 -0.69037 -0.68384 -0.67153 -0.62655 -0.60044 -0.58479 -0.57604 -0.55124 -0.52062 -0.50583 -0.50210 -0.48420 -0.45974 -0.44893 -0.43462 -0.42629 -0.42216 -0.40434 -0.40148 -0.39617 -0.38982 -0.38078 -0.37295 -0.36646 -0.36372 -0.35742 -0.34579 -0.34364 -0.33504 -0.32542 -0.31953 -0.31115 -0.30445 -0.30105 -0.29656 -0.28281 -0.26880 -0.24973 -0.22175 -0.21988 -0.19850 -0.19291 -0.18875</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.10521 -0.05657 -0.04051 -0.03664 -0.00548 0.01483 0.02354 0.04080 0.05052 0.07593 0.08406 0.09900 0.10789 0.11861 0.12304 0.12647 0.13441 0.14166 0.14820 0.15943 0.16410 0.16947 0.17778 0.18324 0.18644 0.18962 0.20051 0.21390 0.22063 0.22676 0.23140 0.23646 0.24649 0.25218 0.25756 0.26197 0.26937 0.27194 0.27952 0.28897 0.29161 0.29541 0.31059 0.31497 0.31640 0.32393 0.33113 0.33393 0.33768 0.34418 0.35382 0.35660 0.35936 0.36758 0.37162 0.37665 0.37863 0.39281 0.39405 0.39880 0.40324 0.40783 0.41336 0.41561 0.42312 0.42830 0.43294 0.45457 0.45675 0.46463 0.47345 0.49575 0.49938 0.50787 0.51312 0.51491 0.51646 0.52654 0.54799 0.57261 0.58762 0.59079 0.60963 0.61941 0.64286 0.64992 0.65911 0.67554 0.68797 0.70049 0.71207 0.71882 0.72543 0.73205 0.74730 0.76479 0.79354 0.81556 0.83793 0.84495 0.85342 0.87536 0.89097 0.90408 0.91262 0.93185 0.94185 0.95089 0.95693 0.96323 0.99073 0.99385 1.00015 1.03342 1.04216 1.07285 1.08690 1.10306 1.11231 1.12813 1.13678 1.14786 1.15328 1.20177 1.20797 1.21877 1.23155 1.26039 1.30099 1.40639 1.42911 1.46024 1.51266 1.68891 1.71012 1.71599 1.74791 22.23827 22.38350 22.49371 22.51584 22.52110 22.55610 22.56338 22.58330 22.61139 22.65147 22.67315 22.70572 22.71053 22.75385 22.78275 22.79569 41.50393 41.50710 41.55551 41.57046</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.291028 -0.442644 -0.433699 -0.252144 0.352141 -0.463977 0.207295 0.327218 -0.374171 0.079169 0.181440 -0.367584 -0.242487 -0.297488 0.160211 -0.352984 -0.403733 -0.268931 -0.202679 -0.520397 0.245068 0.282297 0.218736 0.304902 0.205919 0.231664 0.220567 0.231442 0.231530 0.364827 0.212493 0.262779 0.230804 0.363442</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">-0.291028 -0.077817 -0.070258 -0.252144 0.352141 -0.218909 0.207295 0.327218 -0.091875 0.079169 0.181440 -0.148847 0.062415 -0.091570 0.160211 -0.121320 -0.183166 -0.037488 0.028851 0.185679</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.45062910e-01 7.67710762e-01 3.23239274e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.89951651e+02 1.66370302e+01 2.15820847e+02 3.66730945e+00 -4.17171405e+00 8.00740229e+01</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">-2.3978 -0.0008 -0.0008 -0.0007 5.9709 9.0175 15.2018 24.5519 45.7024</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">15.1925 24.5380 45.6993 58.3497 81.7918 90.4972 124.2513 130.6820 138.1029 191.7027 196.8540 208.6674 249.5727 281.2574 297.2790 308.2429 342.4195 359.7885 361.3318 370.0086 397.0896 454.9702 455.0114 462.0104 503.7343 533.5227 536.6368 559.3374 584.2041 595.3887 633.0495 696.3409 722.6749 726.5148 747.4728 750.6317 756.2516 811.7939 816.0649 845.8757 851.4528 883.2211 890.0501 896.2375 936.1663 968.0111 974.8873 986.4655 1028.7405 1030.8647 1043.1830 1071.9687 1073.8880 1112.7906 1147.8759 1154.2058 1156.1634 1172.5564 1181.8974 1211.4078 1229.2934 1249.7461 1258.7706 1273.8443 1299.4608 1321.4657 1344.8573 1391.7424 1393.8471 1401.7388 1438.3173 1442.8279 1455.7395 1479.7866 1489.9279 1494.2697 1520.3543 1589.1096 1591.1797 1607.4056 1609.4012 1632.6530 2977.6408 3087.5107 3108.4814 3116.2436 3129.3675 3132.0972 3137.4587 3145.4039 3151.1854 3167.7034 3170.3392 3171.9929 3574.8578 3586.8612</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.7873 5.7792 5.5617 2.2601 5.3009 3.6325 1.9714 5.9185 2.3341 4.5487 4.1775 3.5747 5.9617 5.7000 3.4444 4.4955 4.2226 3.8232 1.1281 1.3816 5.7146 3.6882 2.9115 4.0747 6.5970 3.6283 4.9096 4.8135 7.1305 4.9076 6.9233 3.5860 5.4663 3.6898 6.0575 2.1435 1.6730 6.0780 1.5079 1.4772 5.5690 1.9806 2.0728 3.1316 1.3850 1.3563 1.3354 5.7670 1.4658 1.8669 2.2286 2.2809 2.2327 1.2384 1.2784 1.3129 1.1923 1.0888 2.0407 1.5252 2.3511 2.2897 3.1552 1.4920 1.8889 1.3848 1.9344 3.4081 6.6482 6.7036 1.2753 2.5149 1.0615 1.0556 2.5965 3.4730 7.3344 6.3370 6.3961 6.6218 6.5746 5.6170 1.0347 1.0973 1.0900 1.0887 1.1048 1.0913 1.0867 1.0890 1.0928 1.0928 1.1001 1.0912 1.0660 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0007 0.0021 0.0068 0.0045 0.0209 0.0175 0.0179 0.0596 0.0262 0.0985 0.0954 0.0917 0.2188 0.2657 0.1793 0.2517 0.2917 0.2916 0.0868 0.1114 0.5309 0.4498 0.3552 0.5124 0.9863 0.6085 0.8330 0.8873 1.4338 1.0250 1.6347 1.0245 1.6820 1.1475 1.9940 0.7116 0.5637 2.3600 0.5916 0.6227 2.3788 0.9103 0.9674 1.4820 0.7151 0.7488 0.7477 3.3064 0.9140 1.1689 1.4289 1.5443 1.5171 0.9035 0.9924 1.0305 0.9390 0.8820 1.6795 1.3188 2.0933 2.1071 2.9456 1.4264 1.8793 1.4248 2.0613 3.8893 7.6100 7.7606 1.5545 3.0846 1.3254 1.3620 3.3960 4.5689 9.9885 9.4285 9.5412 10.0804 10.0333 8.8215 5.4050 6.1632 6.2057 6.2293 6.3747 6.3075 6.3026 6.3481 6.3932 6.4606 6.5149 6.4687 8.0262 8.0814</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.5079 4.7930 1.0764 5.4977 0.0164 1.0353 2.8890 2.0604 0.4833 0.8225 0.1757 2.6074 3.5741 13.2038 14.4276 2.0786 12.8022 30.4318 118.9608 125.6764 5.5785 6.9143 9.7879 9.6003 10.2786 3.9388 4.1488 3.8112 38.7160 5.5616 19.5030 3.2605 14.9568 8.0561 0.2659 12.4541 108.2173 15.3234 36.1392 0.2170 14.5645 18.2346 10.5637 25.4433 0.4189 1.9048 0.4743 77.5097 45.5237 40.5662 18.8669 125.8485 281.2123 5.1498 78.0989 11.8305 37.8740 15.3179 40.8914 43.5276 274.9567 25.0755 257.9733 137.0833 90.6663 157.0504 160.6562 4.0378 112.7768 0.7887 13.6357 40.8498 12.6445 28.1785 18.3666 16.6654 237.1979 28.0334 59.2167 180.4376 25.5572 241.5124 86.3800 38.1553 26.0440 18.2576 14.1176 3.5152 2.3031 7.3302 15.9462 8.5879 22.9578 8.4731 74.1148 46.5082</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">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</array>
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