<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239549</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.42524"
                        y3="-3.32421"
                        z3="-0.78361"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.58964"
                        y3="-0.51287"
                        z3="0.29803"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.60137"
                        y3="1.59715"
                        z3="-0.63144"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.90106"
                        y3="-0.36095"
                        z3="1.31624"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.31462"
                        y3="0.03762"
                        z3="-0.83065"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.34857"
                        y3="0.87764"
                        z3="0.59243"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86801"
                        y3="-0.69541"
                        z3="-1.11726"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55685"
                        y3="0.67798"
                        z3="-1.74655"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11039"
                        y3="1.09175"
                        z3="1.03879"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35899"
                        y3="1.34571"
                        z3="1.62149"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9728"
                        y3="-1.81729"
                        z3="-1.62139"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.11997"
                        y3="0.22325"
                        z3="0.35097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.98357"
                        y3="-1.25223"
                        z3="0.89483"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.15121"
                        y3="-0.44074"
                        z3="0.37558"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.94629"
                        y3="-0.96598"
                        z3="-1.16407"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.54276"
                        y3="0.74162"
                        z3="-2.18744"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.32049"
                        y3="1.04851"
                        z3="-2.44587"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.18722"
                        y3="0.94749"
                        z3="2.14227"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.37649"
                        y3="2.15876"
                        z3="0.85046"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.36803"
                        y3="1.37089"
                        z3="1.1826"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.39843"
                        y3="0.65598"
                        z3="2.47569"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.14196"
                        y3="2.35432"
                        z3="1.98989"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.10179"
                        y3="-1.61487"
                        z3="-1.40796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.08548"
                        y3="-1.97694"
                        z3="-2.70947"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.19973"
                        y3="-1.77374"
                        z3="1.84572"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.58316"
                        y3="-1.95584"
                        z3="0.14392"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.0256"
                        y3="-1.07391"
                        z3="0.18373"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.89596"
                        y3="0.0641"
                        z3="-0.56871"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.45234"
                        y3="0.33741"
                        z3="1.08847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C9H15ClO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.54689999999994</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/C9H15ClO4/c1-3-12-8(11)4-9(2)13-6-7(5-10)14-9/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,9,11,8,7,12,6,1,5,4,3,2/CRV:8.3,11.1/rA:29ClOOOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s1s7;s4s5s9;s4;s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/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-14787.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=000239549.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239549</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 6 7 6 8 12 13 12 9 10 8 11 15 16 17 12 18 19 20 21 22 23 24 14 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7825 1.4416 1.4539 1.442 1.4458 1.3723 1.4642 1.2118 1.5407 1.5162 1.5424 1.5212 1.1127 1.1076 1.0998 1.4989 1.1155 1.1157 1.1006 1.0986 1.0955 1.1141 1.1055 1.5138 1.1058 1.1042 1.0965 1.1008 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">6 6 12 2 2 2 3 3 9 2 2 2 8 8 11 3 3 3 7 7 16 6 6 6 12 12 18 6 6 6 20 20 21 1 1 1 7 7 23 4 4 5 4 4 4 14 14 25 13 13 13 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 8 13 3 9 10 9 10 10 8 11 15 11 15 15 7 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 7 23 24 23 24 24 5 9 9 14 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">110.6036 109.3888 118.5233 106.1787 110.5827 108.9607 110.0326 107.768 113.0492 104.2843 107.6081 104.8932 113.7499 113.2571 112.1483 104.1939 107.3781 104.7656 113.47 114.7932 111.3004 115.1101 109.5021 108.0512 109.4274 108.4232 105.9164 110.3255 110.9665 112.3599 106.9479 107.1371 108.885 108.5624 107.961 108.3393 111.7229 111.8822 108.2458 121.9531 107.8948 130.1201 110.0405 100.6089 108.392 113.3896 112.8322 110.8017 111.4424 111.177 111.6496 107.4371 107.7154 107.1982</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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">7 7 7 6 6 6 8 8 8 6 6 6 13 13 12 12 12 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 2 2 2 11 11 11 15 15 15 2 2 2 8 8 8 15 15 15 6 6 18 18 19 19 4 4 4 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">6 6 6 7 7 7 6 6 6 8 8 8 12 12 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">3 9 10 8 11 15 2 9 10 7 16 17 5 9 14 25 26 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 3 16 17 3 16 17 3 16 17 1 23 24 1 23 24 1 23 24 4 5 4 5 4 5 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">5.2906 -114.0468 121.1174 8.9363 130.0559 -110.3604 -18.7082 100.9887 -135.3386 23.8218 -96.8164 144.7514 -1.1255 -179.2625 76.4003 -163.7161 -47.4181 35.6122 -88.1439 156.9324 -81.3706 154.8733 39.9496 158.0897 34.3336 -80.5901 -68.4658 49.8831 172.0527 46.3353 164.6842 -73.1461 168.1564 -73.4947 48.6749 -19.5729 96.8943 -133.5526 -136.5134 -20.0462 109.5069 93.8866 -149.6462 -20.0932 63.7892 -55.1543 -176.7023 178.7792 59.8356 -61.7123 -51.0655 -170.0091 68.443 -129.9447 52.1226 -6.1491 175.9181 108.9373 -68.9955 172.1251 -68.0459 51.6194 60.3301 -179.8409 -60.1756 -66.678 53.151 172.8164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 34791 LenC2= 6510 LenP2D= 21485.</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= 178 RedAO= T EigKep= 3.07D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 22 out of a maximum of 161</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="81">0.00023 0.00224 0.00448 0.00471 0.00506 0.00591 0.00733 0.01056 0.02305 0.04035 0.04112 0.04351 0.04746 0.04884 0.05057 0.05173 0.05370 0.05499 0.05605 0.05672 0.05733 0.05755 0.05819 0.05857 0.05941 0.07810 0.09238 0.09637 0.10216 0.11057 0.11394 0.11698 0.13483 0.13762 0.14804 0.14945 0.15686 0.15861 0.15980 0.16028 0.16042 0.16108 0.16118 0.16448 0.19208 0.20826 0.22130 0.22721 0.24270 0.24726 0.25143 0.26783 0.27232 0.27748 0.30575 0.30752 0.31128 0.31812 0.32060 0.32244 0.32342 0.32613 0.32963 0.33070 0.33141 0.33231 0.33605 0.33683 0.33698 0.33883 0.34016 0.34126 0.34460 0.35286 0.35421 0.36730 0.37445 0.39709 0.50361 0.53302 0.92446</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.61573115D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00230233 0.00000323 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000229 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">3.56327 2.78946 2.79833 2.80515 2.78814 2.64045 2.83005 2.36610 2.91486 2.89784 2.93562 2.87305 2.09375 2.08618 2.08312 2.87464 2.08574 2.09117 2.08301 2.08496 2.08656 2.07661 2.08097 2.89340 2.08147 2.08632 2.08979 2.08406 2.08552 1.89507 1.89443 2.03744 1.86356 1.89489 1.93324 1.94379 1.87728 1.94949 1.81052 1.90427 1.90847 1.95314 1.94388 1.93868 1.82058 1.91344 1.87393 1.94316 1.96440 1.94260 2.02492 1.91655 1.88725 1.88382 1.88325 1.86127 1.91126 1.92775 1.92860 1.89888 1.89242 1.90432 1.94789 1.86114 1.83330 1.92969 1.94342 1.94488 2.14481 1.89997 2.23833 1.93228 1.80552 1.89354 1.95750 1.94531 1.92401 1.91418 1.93458 1.93557 1.88784 1.88823 1.90221 -0.19551 -2.29309 1.84351 0.42690 2.51110 -1.64854 -0.13429 1.93159 -2.21008 0.39062 -1.69187 2.47868 0.03651 -3.09263 1.48636 -2.69667 -0.65350 0.87205 -1.26926 2.98944 -1.17493 2.96695 0.94247 3.00880 0.86749 -1.15699 -1.02589 1.06500 -3.10934 1.00467 3.09556 -1.07878 -3.14053 -1.04963 1.05921 -0.49575 1.56648 -2.52162 -2.54622 -0.48398 1.71110 1.55519 -2.66576 -0.47067 1.27071 -0.79783 -2.96988 -3.01906 1.19558 -0.97647 -0.83442 -2.90296 1.20817 -2.83130 0.32360 -0.67288 2.48202 1.33236 -1.79592 3.05712 -1.14272 0.97267 1.05020 3.13354 -1.03426 -1.11664 0.96670 3.08209</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">0.00002 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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="151">0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00006 0.00001 0.00004 0.00016 -0.00002 -0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00002 -0.00006 0.00005 0.00003 0.00000 0.00000 -0.00002 -0.00009 0.00003 0.00000 0.00006 -0.00002 0.00001 -0.00011 0.00006 -0.00001 0.00000 0.00004 0.00002 -0.00024 0.00006 -0.00022 0.00009 0.00013 0.00022 0.00003 -0.00007 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00019 -0.00021 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00013 0.00013 0.00011 0.00029 0.00033 0.00036 -0.00052 -0.00050 -0.00052 0.00069 0.00073 0.00068 -0.00004 0.00003 0.00100 0.00099 0.00100 -0.00204 -0.00203 -0.00220 -0.00199 -0.00198 -0.00216 -0.00198 -0.00197 -0.00215 -0.00072 -0.00072 -0.00077 -0.00078 -0.00078 -0.00083 -0.00080 -0.00079 -0.00084 -0.00059 -0.00058 -0.00053 -0.00060 -0.00060 -0.00054 -0.00065 -0.00064 -0.00059 -0.00013 -0.00011 -0.00014 -0.00018 -0.00017 -0.00019 -0.00016 -0.00014 -0.00017 0.00504 0.00511 0.00502 0.00509 0.00539 0.00546 0.00012 0.00012 0.00013 0.00012 0.00012 0.00013 0.00012 0.00012 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">0.00009 -0.00010 -0.00002 0.00011 0.00000 0.00002 -0.00001 -0.00001 -0.00008 0.00003 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00008 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00006 -0.00006 0.00005 0.00004 -0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00007 0.00003 0.00005 0.00011 -0.00005 0.00011 -0.00003 -0.00004 -0.00011 0.00003 -0.00006 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00005 0.00004 -0.00011 0.00004 0.00002 0.00003 0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 -0.00031 -0.00034 -0.00031 0.00040 0.00038 0.00042 0.00009 0.00010 0.00006 0.00014 0.00023 0.00016 0.00005 0.00000 0.00071 0.00072 0.00077 0.00080 0.00081 0.00091 0.00077 0.00078 0.00088 0.00080 0.00080 0.00090 -0.00049 -0.00050 -0.00052 -0.00047 -0.00047 -0.00050 -0.00047 -0.00047 -0.00050 -0.00034 -0.00036 -0.00032 -0.00025 -0.00028 -0.00023 -0.00031 -0.00034 -0.00030 -0.00009 -0.00004 -0.00008 -0.00018 -0.00013 -0.00017 -0.00014 -0.00009 -0.00013 -0.00188 -0.00194 -0.00190 -0.00196 -0.00207 -0.00213 0.00008 0.00008 0.00002 0.00007 0.00007 0.00002 0.00003 0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">0.00009 -0.00012 0.00000 0.00015 -0.00001 -0.00004 0.00000 0.00003 0.00008 0.00001 0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00005 -0.00013 0.00004 -0.00005 0.00004 0.00005 0.00002 -0.00001 -0.00005 -0.00016 -0.00003 0.00006 0.00010 -0.00003 0.00004 -0.00015 0.00008 -0.00002 -0.00007 0.00007 0.00007 -0.00013 0.00001 -0.00011 0.00006 0.00009 0.00011 0.00005 -0.00014 0.00005 0.00004 0.00001 -0.00002 0.00000 -0.00009 -0.00001 0.00008 0.00002 -0.00001 0.00004 0.00013 -0.00017 -0.00013 0.00005 0.00002 0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00004 0.00002 -0.00005 -0.00018 -0.00021 -0.00020 0.00069 0.00071 0.00078 -0.00043 -0.00040 -0.00046 0.00084 0.00096 0.00084 0.00001 0.00003 0.00172 0.00172 0.00176 -0.00124 -0.00122 -0.00130 -0.00122 -0.00121 -0.00128 -0.00118 -0.00117 -0.00124 -0.00122 -0.00121 -0.00129 -0.00125 -0.00125 -0.00133 -0.00127 -0.00126 -0.00134 -0.00093 -0.00095 -0.00085 -0.00085 -0.00087 -0.00078 -0.00096 -0.00098 -0.00089 -0.00021 -0.00015 -0.00022 -0.00036 -0.00030 -0.00037 -0.00029 -0.00024 -0.00030 0.00316 0.00317 0.00312 0.00313 0.00332 0.00333 0.00020 0.00020 0.00015 0.00019 0.00019 0.00015 0.00014 0.00015 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">3.56336 2.78933 2.79832 2.80530 2.78813 2.64041 2.83005 2.36612 2.91494 2.89785 2.93563 2.87296 2.09375 2.08619 2.08311 2.87462 2.08573 2.09116 2.08302 2.08496 2.08656 2.07662 2.08096 2.89340 2.08148 2.08631 2.08978 2.08409 2.08552 1.89502 1.89430 2.03748 1.86351 1.89493 1.93329 1.94381 1.87726 1.94943 1.81037 1.90425 1.90853 1.95324 1.94385 1.93872 1.82044 1.91352 1.87391 1.94309 1.96447 1.94267 2.02479 1.91655 1.88714 1.88388 1.88334 1.86138 1.91131 1.92762 1.92866 1.89892 1.89243 1.90430 1.94789 1.86106 1.83329 1.92977 1.94344 1.94487 2.14485 1.90010 2.23816 1.93215 1.80557 1.89356 1.95753 1.94533 1.92402 1.91422 1.93461 1.93557 1.88780 1.88825 1.90216 -0.19569 -2.29330 1.84331 0.42759 2.51181 -1.64776 -0.13473 1.93120 -2.21054 0.39145 -1.69091 2.47951 0.03652 -3.09260 1.48808 -2.69496 -0.65173 0.87081 -1.27048 2.98815 -1.17615 2.96575 0.94119 3.00761 0.86632 -1.15823 -1.02711 1.06379 -3.11063 1.00341 3.09431 -1.08011 3.14139 -1.05090 1.05787 -0.49668 1.56553 -2.52247 -2.54707 -0.48486 1.71033 1.55423 -2.66674 -0.47156 1.27050 -0.79798 -2.97010 -3.01942 1.19528 -0.97684 -0.83471 -2.90319 1.20788 -2.82814 0.32678 -0.66977 2.48515 1.33568 -1.79259 3.05731 -1.14253 0.97282 1.05039 3.13373 -1.03411 -1.11650 0.96684 3.08219</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">0.000052 0.000009 0.009536 0.002303</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">-9.598311e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 6 7 6 8 12 13 12 9 10 8 11 15 16 17 12 18 19 20 21 22 23 24 14 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8856 1.4761 1.4808 1.4844 1.4754 1.3973 1.4976 1.2521 1.5425 1.5335 1.5535 1.5204 1.108 1.104 1.1023 1.5212 1.1037 1.1066 1.1023 1.1033 1.1042 1.0989 1.1012 1.5311 1.1015 1.104 1.1059 1.1028 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">6 6 12 2 2 2 3 3 9 2 2 2 8 8 11 3 3 3 7 7 16 6 6 6 12 12 18 6 6 6 20 20 21 1 1 1 7 7 23 4 4 5 4 4 4 14 14 25 13 13 13 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 8 13 3 9 10 9 10 10 8 11 15 11 15 15 7 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 7 23 24 23 24 24 5 9 9 14 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">108.5794 108.5429 116.7368 106.7741 108.5694 110.7664 111.3707 107.56 111.6973 103.7354 109.1069 109.3472 111.9068 111.3759 111.0783 104.3118 109.632 107.3683 111.335 112.5517 111.303 116.0193 109.81 108.1312 107.9349 107.9026 106.6428 109.5071 110.4522 110.5009 108.7978 108.4277 109.1092 111.6059 106.6357 105.0404 110.5631 111.3496 111.4335 122.8885 108.86 128.247 110.7114 103.4487 108.492 112.1565 111.4581 110.2378 109.6743 110.8433 110.9001 108.1652 108.1877 108.9884</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 7 7 6 6 6 8 8 8 6 6 6 13 13 12 12 12 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 2 2 2 11 11 11 15 15 15 2 2 2 8 8 8 15 15 15 6 6 18 18 19 19 4 4 4 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">6 6 6 7 7 7 6 6 6 8 8 8 12 12 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">3 9 10 8 11 15 2 9 10 7 16 17 5 9 14 25 26 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 3 16 17 3 16 17 3 16 17 1 23 24 1 23 24 1 23 24 4 5 4 5 4 5 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-11.2019 -131.3846 105.6255 24.4594 143.8755 -94.4545 -7.6945 110.6721 -126.6284 22.3808 -96.9367 142.0177 2.0918 -177.1949 85.1621 -154.5081 -37.4425 49.9645 -72.7233 171.2826 -67.3183 169.9939 53.9997 172.3913 49.7035 -66.2907 -58.7792 61.0202 -178.152 57.5631 177.3625 -61.8097 180.061 -60.1396 60.6882 -28.4046 89.7528 -144.4781 -145.8876 -27.7303 98.0389 89.1058 -152.7368 -26.9676 72.8066 -45.7122 -170.1616 -172.9795 68.5017 -55.9478 -47.8085 -166.3273 69.2233 -162.2215 18.5412 -38.5533 142.2094 76.3385 -102.8988 175.1599 -65.4732 55.7297 60.1718 179.5386 -59.2585 -63.979 55.3878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-1.425237"
                                 y3="-3.324205"
                                 z3="-0.783605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.589638"
                                 y3="-0.512873"
                                 z3="0.298028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.601368"
                                 y3="1.597154"
                                 z3="-0.631435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.901064"
                                 y3="-0.360953"
                                 z3="1.31624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.314615"
                                 y3="0.037619"
                                 z3="-0.830647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.348574"
                                 y3="0.877642"
                                 z3="0.592429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.868012"
                                 y3="-0.695409"
                                 z3="-1.117265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.556845"
                                 y3="0.67798"
                                 z3="-1.746548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.110386"
                                 y3="1.091754"
                                 z3="1.038792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.35899"
                                 y3="1.345705"
                                 z3="1.621494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.972804"
                                 y3="-1.817292"
                                 z3="-1.621388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.119967"
                                 y3="0.223252"
                                 z3="0.350966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.983569"
                                 y3="-1.252229"
                                 z3="0.894827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.151208"
                                 y3="-0.440738"
                                 z3="0.375579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.946292"
                                 y3="-0.965976"
                                 z3="-1.164069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.54276"
                                 y3="0.741621"
                                 z3="-2.187438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.320487"
                                 y3="1.048508"
                                 z3="-2.445873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.187215"
                                 y3="0.947485"
                                 z3="2.142268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.376494"
                                 y3="2.158761"
                                 z3="0.850463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.368025"
                                 y3="1.370885"
                                 z3="1.182598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.39843"
                                 y3="0.655978"
                                 z3="2.475695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.141956"
                                 y3="2.354315"
                                 z3="1.989887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.101788"
                                 y3="-1.614869"
                                 z3="-1.407957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.085476"
                                 y3="-1.976943"
                                 z3="-2.709472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.199733"
                                 y3="-1.773738"
                                 z3="1.845716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.583159"
                                 y3="-1.955836"
                                 z3="0.143923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.025601"
                                 y3="-1.073911"
                                 z3="0.183732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.895962"
                                 y3="0.064104"
                                 z3="-0.568706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.452336"
                                 y3="0.337409"
                                 z3="1.088468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H15ClO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.54689999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15ClO4/c1-3-12-8(11)4-9(2)13-6-7(5-10)14-9/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,9,11,8,7,12,6,1,5,4,3,2/CRV:8.3,11.1/rA:29ClOOOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s1s7;s4s5s9;s4;s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6749226 0.4782113 0.3454979</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">0.74381 1.22407 0.97365 1.01211 1.08072 0.92001 1.80156 1.78866 1.79855 0.22767 0.22840 0.22765 0.90564 0.74512 0.87047 0.94295 0.65768 0.85470 1.13233 0.85935 0.94105 0.92249 1.34449 1.05657 1.03797 0.45108 0.27128 0.26068 1.13233 0.85937 0.94263 0.90658 1.35759 1.14000 0.94227 0.45930 0.38432 0.13830 1.13236 0.85928 0.95184 0.87836 1.09584 1.14321 1.19963 0.28018 0.33906 0.36709 1.13241 0.85924 0.96697 0.84824 1.19916 1.13465 1.09030 0.41105 0.39717 0.21220 1.17461 0.81385 0.77636 0.37296 0.91997 0.70987 0.81899 0.06149 0.00582 -0.04582 1.17445 0.81405 0.75112 0.51364 0.94398 0.90605 0.70523 0.14293 0.02931 0.02763 1.17438 0.81412 0.74812 0.63388 0.99184 0.79804 0.81868 0.20273 0.08068 0.10372 1.17420 0.81407 0.72528 0.68070 0.86128 0.91795 0.92977 0.07387 0.18440 0.18026 1.17419 0.81424 0.72928 0.68719 0.89985 0.93111 0.90873 0.19193 0.21411 0.18673 1.17433 0.81406 0.72721 0.81402 0.95412 0.77458 0.91738 0.21654 0.07569 0.22333 1.17457 0.81391 0.80968 0.21813 0.82843 0.79059 0.85122 0.06357 0.10508 0.05180 1.17441 0.81418 0.75317 0.59109 0.78578 0.83886 0.96481 0.05492 0.10604 0.17666 1.17419 0.81440 0.72762 0.66974 0.88970 0.91194 0.93515 0.15101 0.19272 0.22019 0.51309 0.23313 0.51012 0.24830 0.51629 0.25783 0.50208 0.24814 0.49904 0.25669 0.50841 0.25188 0.50854 0.25704 0.51249 0.26233 0.49916 0.18550 0.50866 0.23210 0.51449 0.26127 0.51203 0.26448 0.51063 0.26436 0.50881 0.23431 0.51066 0.25983</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5305 1.2807 -0.1972</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0054</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.1187 -98.7198 -85.7115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5373 4.3131 3.1448</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7313 -9.8698 3.1385 -5.5373 4.3131 3.1448</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.9736 133.3399 7.1153 39.6267 29.3805 8.3639 -1.4777 37.3900 19.2042 -5.8484</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2157.5225 -1545.6215 -736.8160 -31.0340 -153.2428 -8.9599 -200.1254 -173.6560 -176.1834 -636.4211 -498.6007 -361.8808 -67.0622 -73.5878 -2.7459</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.660309"
                                 y3="-3.398751"
                                 z3="-1.177807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.656687"
                                 y3="-0.601691"
                                 z3="0.249405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.211364"
                                 y3="1.539681"
                                 z3="-0.679777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.205714"
                                 y3="-0.308522"
                                 z3="1.52231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.240675"
                                 y3="-0.395377"
                                 z3="-0.594573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.277219"
                                 y3="0.782276"
                                 z3="0.595176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.08425"
                                 y3="-0.633568"
                                 z3="-1.167978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.363308"
                                 y3="0.58961"
                                 z3="-1.798321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.092786"
                                 y3="0.753619"
                                 z3="1.303342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.353167"
                                 y3="1.439026"
                                 z3="1.468419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.632693"
                                 y3="-1.943079"
                                 z3="-1.794671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.189466"
                                 y3="-0.034598"
                                 z3="0.603313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.41138"
                                 y3="-1.026663"
                                 z3="0.999397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.41129"
                                 y3="-0.037097"
                                 z3="0.39502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.185573"
                                 y3="-0.525005"
                                 z3="-1.221684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.368042"
                                 y3="0.312565"
                                 z3="-2.187448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.971615"
                                 y3="1.086483"
                                 z3="-2.571773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.021408"
                                 y3="0.345552"
                                 z3="2.322486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.443495"
                                 y3="1.796982"
                                 z3="1.417165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.314807"
                                 y3="1.439399"
                                 z3="0.929644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.475283"
                                 y3="0.882715"
                                 z3="2.413355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.080739"
                                 y3="2.484355"
                                 z3="1.696986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.588917"
                                 y3="-2.159164"
                                 z3="-1.527438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.77513"
                                 y3="-1.935084"
                                 z3="-2.886592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.814784"
                                 y3="-1.532643"
                                 z3="1.890735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.079839"
                                 y3="-1.771329"
                                 z3="0.25479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.330258"
                                 y3="-0.573523"
                                 z3="0.093874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.988985"
                                 y3="0.45043"
                                 z3="-0.499531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.690041"
                                 y3="0.738601"
                                 z3="1.128875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H15ClO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.54689999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15ClO4/c1-3-12-8(11)4-9(2)13-6-7(5-10)14-9/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,9,11,8,7,12,6,1,5,4,3,2/CRV:8.3,11.1/rA:29ClOOOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s1s7;s4s5s9;s4;s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.296624 0.000000 5.170646 2.376376 0.000000 6.365401 4.077301 4.465587 0.000000 4.957630 3.024826 3.124773 2.328097 0.000000 4.747357 1.476117 1.484420 3.765666 3.023600 0.000000 2.824567 1.480811 2.392338 5.074160 3.382404 2.400964 0.000000 4.239607 2.387143 1.475420 4.956930 3.033140 2.402782 1.553464 0.000000 5.565771 2.451185 2.500292 2.374986 2.497984 1.542476 3.573681 3.430368 0.000000 5.522765 2.477015 2.434869 4.882645 4.531740 1.533472 3.364305 3.517516 2.545529 0.000000 1.885602 2.445024 3.681049 5.329869 3.477336 3.642155 1.520351 2.546977 4.455013 4.754521 0.000000 5.413934 2.923599 3.144624 1.397266 1.252084 2.598438 3.770073 3.560076 1.521195 3.933220 4.166198 0.000000 6.872585 5.140856 5.547568 1.497596 2.766084 5.041688 5.920641 5.765173 3.778208 6.287257 5.838605 2.465356 0.000000 7.986365 6.095927 5.937648 2.491790 3.340727 5.750702 6.707517 6.208824 4.483276 7.006354 6.705016 3.228552 1.531122 0.000000 2.921685 2.123081 2.907592 6.053292 4.472331 2.941391 1.107964 2.212583 4.331082 3.433216 2.179607 4.765719 6.978872 7.782295 0.000000 4.477469 2.904259 2.118980 4.557661 2.372004 2.964832 2.209039 1.103960 3.548592 4.309872 2.615635 3.214763 5.121869 5.443659 3.093979 0.000000 4.747079 3.302749 2.088784 6.013122 4.052658 3.256424 2.223039 1.102338 4.403302 4.073452 3.145950 4.618488 6.796711 7.127817 2.427618 1.821566 0.000000 5.765038 2.805188 3.443185 2.455233 3.263596 2.179768 4.171011 4.340658 1.103727 2.713340 4.978459 2.136887 3.926522 4.848748 4.830213 4.523356 5.320344 0.000000 6.585068 3.395300 2.683640 2.747658 3.080426 2.160127 4.356607 3.880932 1.106598 2.819942 5.349252 2.138577 4.117748 4.489101 5.052255 3.981874 4.716905 1.772679 0.000000 5.317650 2.716272 2.650427 5.820879 5.142184 2.166897 3.195541 3.460098 3.495945 1.102284 4.657527 4.750540 7.164350 7.884062 2.916127 4.435024 3.766780 3.739383 3.806622 0.000000 5.591210 2.748862 3.405372 4.911695 4.948686 2.179729 3.908704 4.365846 2.800673 1.103312 5.138342 4.189045 6.348055 7.234958 3.962284 5.092438 5.014649 2.513624 3.216759 1.793347 0.000000 6.573528 3.434967 2.701338 5.119019 4.957408 2.180986 4.234322 4.040042 2.806174 1.104162 5.656376 4.270303 6.555704 7.085145 4.335383 4.768525 4.493135 3.034233 2.631071 1.789881 1.798360 0.000000 2.439156 2.592879 3.845441 4.531644 2.707137 3.692062 2.166258 2.868591 4.118536 5.003469 1.098896 3.495215 4.865165 5.762039 3.083274 2.567848 3.679227 4.627914 5.038616 5.139784 5.323650 5.846769 0.000000 2.417811 3.409756 4.154739 6.158834 4.088904 4.444623 2.177873 2.779930 5.317310 5.539392 1.101201 4.957833 6.544160 7.255558 2.597997 2.742376 3.044271 5.950743 6.113341 5.321785 6.043149 6.374483 1.817859 0.000000 7.404400 5.787714 6.427198 2.055071 3.754486 5.741587 6.705420 6.702666 4.407414 6.859504 6.589816 3.285406 1.101469 2.197645 7.727062 6.126370 7.762488 4.293064 4.761961 7.783817 6.758109 7.136597 5.609725 7.364234 0.000000 6.135971 4.878807 5.500057 2.123794 2.448915 5.061691 5.476000 5.434230 4.049359 6.426260 5.141765 2.590601 1.104032 2.190888 6.556576 4.711160 6.455520 4.286523 4.586314 7.187190 6.524012 6.842685 4.097136 5.784965 1.809262 0.000000 8.570195 6.988733 6.917874 3.445784 4.150949 6.763745 7.521356 7.052454 5.536717 8.060691 7.343362 4.206676 2.169654 1.105867 8.616984 6.201629 7.948500 5.869560 5.590246 8.915577 8.272067 8.175785 6.338733 7.824549 2.538755 2.554412 0.000000 7.712935 5.791500 5.316256 2.800697 2.877086 5.389008 6.205324 5.509380 4.303794 6.713645 6.245761 3.047757 2.182251 1.102835 7.276487 4.674586 6.342516 4.904898 4.249403 7.507727 7.103417 6.767798 5.368776 6.679353 3.110675 2.516299 1.788749 0.000000 8.744490 6.546053 6.224109 2.724544 4.019241 5.991238 7.283502 6.725602 4.600589 7.086090 7.464281 3.623269 2.183551 1.103609 8.315475 6.063309 7.628465 4.876161 4.385937 8.037935 7.280971 7.015260 6.581826 8.066660 2.550501 3.107495 1.789629 1.796171 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7500402 0.3529799 0.2852292</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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 34791 LenC2= 6411 LenP2D= 20940.</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= 178 RedAO= T EigKep= 3.22D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29.</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">-1111.70706441270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.72112127382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014056861112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.89674028992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175619016108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.83487536972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061864920207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.98607145490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151196085185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99357921330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007507758398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99392682635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347613048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99395627606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029449714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99398042023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024144173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99398011192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000308316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99398081292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000700999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99398086758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99398093759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99398094044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99398094046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99398094048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1111.99398094</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.108520787019e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.849523186810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.514066959545e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 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">6.02162543e-01 5.03873829e-01 -7.75933325e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007740241 -0.037649199 0.014478089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004128375 -0.013985191 0.016152776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007635437 0.023026030 -0.000909355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003842589 0.001304513 0.019399742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004396753 -0.005612999 -0.066176942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000679194 0.009461824 0.008010183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004729408 -0.003531597 -0.008462635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003840344 0.005129822 -0.013292983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001656859 0.015922872 0.017034160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007789452 0.001699469 0.007940328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014177788 0.022050694 -0.020665744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003116159 0.009103236 0.056132890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117360 -0.008207166 0.006521889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006998721 0.004907514 -0.007372021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004195882 -0.000211747 -0.008127418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002762451 -0.006788558 -0.003654491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247755 -0.005295723 -0.004674660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001062036 -0.001854263 -0.009025330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003402859 -0.004783243 -0.000698062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080551 -0.001048185 -0.003487865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003161610 -0.001840592 0.002628966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003329452 0.005046270 0.001685522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011963960 0.001044591 -0.001977362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002274138 0.000621207 0.001474005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004286578 -0.003097395 -0.005614098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002636643 -0.001605330 -0.000588800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003880842 -0.004592248 -0.000219873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001216301 -0.000641553 -0.001708973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000566582 0.001426947 0.005198064</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066176942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012690369</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01119251089</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01260105208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001408541192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01258720850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013843574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01260921122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022002713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01261048189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001270673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01267471734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064235446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01267490316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01267488825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01267497252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01267498125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01267498209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01267498209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01267498210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1112.01267498</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107695468474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.761832605584e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470847460803e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-100.680091 -18.808325 -18.773227 -18.772526 -18.766644 -10.037291 -10.015273 -9.970095 -9.959988 -9.954724 -9.951727 -9.921639 -9.898107 -9.892511 -9.158790 -6.984691 -6.970908 -6.970600 -1.011538 -0.987891 -0.933897 -0.902079 -0.773264 -0.741313 -0.710015 -0.678994 -0.655399 -0.608610 -0.592549 -0.553848 -0.528844 -0.500565 -0.467774 -0.462020 -0.435111 -0.433358 -0.425712 -0.409372 -0.401485 -0.395669 -0.385114 -0.377050 -0.370707 -0.361554 -0.354209 -0.349604 -0.344319 -0.337642 -0.328671 -0.325012 -0.301476 -0.297878 -0.281094 -0.261572 -0.247581 -0.244981 -0.236439 -0.219374 -0.212395 -0.051334 -0.023904 0.043172 0.050167 0.051819 0.085987 0.088654 0.097610 0.100850 0.108629 0.116614 0.122104 0.123433 0.136428 0.144670 0.150905 0.157106 0.161114 0.168496 0.171177 0.174243 0.183907 0.189593 0.191734 0.199964 0.204136 0.210784 0.220054 0.240938 0.249023 0.254242 0.266030 0.271397 0.278348 0.290295 0.293290 0.300881 0.305028 0.325073 0.337035 0.344432 0.348037 0.360502 0.374988 0.376711 0.388549 0.394235 0.410381 0.422902 0.443948 0.449426 0.454447 0.485585 0.489196 0.523532 0.559746 0.566492 0.614406 0.635446 0.707606 0.722070 0.731439 0.743019 0.750221 0.782402 0.806255 0.817920 0.833531 0.871600 0.878546 0.894285 0.906624 0.920943 0.933338 0.949435 0.961549 0.985827 1.002074 1.017003 1.023610 1.049837 1.055103 1.079157 1.083485 1.098230 1.103604 1.122019 1.134621 1.143094 1.164340 1.187984 1.197767 1.226694 1.261504 1.286562 1.338701 1.405255 1.676496 1.719345 1.739598 1.848079 5.912379 5.917395 5.933961 8.681875 22.374452 22.452385 22.484310 22.507092 22.566963 22.602592 22.608713 22.628850 22.651253 41.502200 41.531245 41.551389 41.589089 217.556916</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">137.017127 29.115681 29.116709 29.117078 29.116633 15.957677 15.962223 15.959072 15.959657 15.956846 15.957849 15.953743 15.956897 15.954865 21.398288 20.479495 20.497414 20.497874 2.473908 2.259850 2.821073 2.760172 2.039433 1.906833 1.649107 1.844210 1.571334 1.877133 1.602935 1.599117 1.748287 1.720032 1.293837 1.362488 1.375806 1.523920 1.372494 1.557825 1.420315 1.267758 1.498516 1.370971 1.583776 1.548168 1.393425 1.293357 1.377365 1.451839 1.456651 1.493966 2.001602 1.888178 2.448026 2.323538 2.354817 2.321464 2.398673 2.302448 2.317958 2.257844 2.507219 2.001474 2.148580 2.129197 1.367596 1.526538 1.587002 1.186742 1.270055 1.305145 1.311813 1.646161 1.416886 1.594615 1.320175 1.431358 1.222524 1.207605 1.260886 1.201810 1.341784 1.095052 1.576184 1.912806 1.485264 1.604397 1.676871 1.537850 1.448198 1.374800 1.457254 1.569015 1.724349 1.531986 1.820326 1.734623 1.719480 1.698946 1.927269 2.002673 1.959581 2.114790 2.446635 2.148145 1.703655 2.394610 2.269235 2.365634 2.117618 1.708743 2.400544 1.917692 1.892829 2.655600 1.826972 2.040138 2.965208 2.693372 2.859085 2.581860 2.891150 3.020326 2.761447 2.677382 2.713108 2.839433 2.828912 2.858863 2.893968 2.808534 2.772851 2.936216 3.008093 3.053277 2.974102 3.094539 3.008434 2.772395 3.024819 2.749624 2.818659 2.633163 2.574654 2.656657 2.882810 2.755466 2.791008 2.711768 2.718493 2.995288 2.960748 2.807842 2.715587 2.960410 3.150363 2.944737 4.985728 5.118197 5.328609 5.475029 16.521445 16.529888 16.563328 34.765948 57.408443 57.407388 57.406456 57.410300 57.396730 57.376500 57.380363 57.383135 57.393416 105.850289 105.843126 105.841862 105.843803 561.727641</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.107695468474D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3644.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 17:43:23 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O O O C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.003417 -0.277287 -0.262694 -0.246849 -0.251382 0.391887 -0.008390 -0.366182 -0.541781 -0.737367 -0.691265 0.293027 -0.259933 -0.686655 0.253778 0.241579 0.225871 0.249780 0.244270 0.239710 0.234417 0.225181 0.315340 0.259232 0.224238 0.223496 0.225012 0.256879 0.229503</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-10.03729 -10.01527 -9.97009 -9.95999 -9.95472 -9.95173 -9.92164 -9.89811 -9.89251 -9.15879 -6.98469 -6.97091 -6.97060 -1.01154 -0.98789 -0.93390 -0.90208 -0.77326 -0.74131 -0.71002 -0.67899 -0.65540 -0.60861 -0.59255 -0.55385 -0.52884 -0.50057 -0.46777 -0.46202 -0.43511 -0.43336 -0.42571 -0.40937 -0.40148 -0.39567 -0.38511 -0.37705 -0.37071 -0.36155 -0.35421 -0.34960 -0.34432 -0.33764 -0.32867 -0.32501 -0.30148 -0.29788 -0.28109 -0.26157 -0.24758 -0.24498 -0.23644 -0.21937 -0.21240</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.05133 -0.02390 0.04317 0.05017 0.05182 0.08599 0.08865 0.09761 0.10085 0.10863 0.11661 0.12210 0.12343 0.13643 0.14467 0.15090 0.15711 0.16111 0.16850 0.17118 0.17424 0.18391 0.18959 0.19173 0.19996 0.20414 0.21078 0.22005 0.24094 0.24902 0.25424 0.26603 0.27140 0.27835 0.29029 0.29329 0.30088 0.30503 0.32507 0.33704 0.34443 0.34804 0.36050 0.37499 0.37671 0.38855 0.39424 0.41038 0.42290 0.44395 0.44943 0.45445 0.48558 0.48920 0.52353 0.55975 0.56649 0.61441 0.63545 0.70761 0.72207 0.73144 0.74302 0.75022 0.78240 0.80626 0.81792 0.83353 0.87160 0.87855 0.89428 0.90662 0.92094 0.93334 0.94943 0.96155 0.98583 1.00207 1.01700 1.02361 1.04984 1.05510 1.07916 1.08348 1.09823 1.10360 1.12202 1.13462 1.14309 1.16434 1.18798 1.19777 1.22669 1.26150 1.28656 1.33870 1.40526 1.67650 1.71935 1.73960 1.84808 5.91238 5.91740 5.93396 8.68188 22.37445 22.45239 22.48431 22.50709 22.56696 22.60259 22.60871 22.62885 22.65125 41.50220 41.53125 41.55139 41.58909 217.55692</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-100.68009 -18.80833 -18.77323 -18.77253 -18.76664 -10.03729 -10.01527 -9.97009 -9.95999 -9.95472 -9.95173 -9.92164 -9.89811 -9.89251 -9.15879 -6.98469 -6.97091 -6.97060 -1.01154 -0.98789 -0.93390 -0.90208 -0.77326 -0.74131 -0.71002 -0.67899 -0.65540 -0.60861 -0.59255 -0.55385 -0.52884 -0.50057 -0.46777 -0.46202 -0.43511 -0.43336 -0.42571 -0.40937 -0.40148 -0.39567 -0.38511 -0.37705 -0.37071 -0.36155 -0.35421 -0.34960 -0.34432 -0.33764 -0.32867 -0.32501 -0.30148 -0.29788 -0.28109 -0.26157 -0.24758 -0.24498 -0.23644 -0.21937 -0.21240 -0.05133 -0.02390 0.04317 0.05017 0.05182 0.08599 0.08865 0.09761 0.10085 0.10863 0.11661 0.12210 0.12343 0.13643 0.14467 0.15090 0.15711 0.16111 0.16850 0.17118 0.17424 0.18391 0.18959 0.19173 0.19996 0.20414 0.21078 0.22005 0.24094 0.24902 0.25424 0.26603 0.27140 0.27835 0.29029 0.29329 0.30088 0.30503 0.32507 0.33704 0.34443 0.34804 0.36050 0.37499 0.37671 0.38855 0.39424 0.41038 0.42290 0.44395 0.44943 0.45445 0.48558 0.48920 0.52353 0.55975 0.56649 0.61441 0.63545 0.70761 0.72207 0.73144 0.74302 0.75022 0.78240 0.80626 0.81792 0.83353 0.87160 0.87855 0.89428 0.90662 0.92094 0.93334 0.94943 0.96155 0.98583 1.00207 1.01700 1.02361 1.04984 1.05510 1.07916 1.08348 1.09823 1.10360 1.12202 1.13462 1.14309 1.16434 1.18798 1.19777 1.22669 1.26150 1.28656 1.33870 1.40526 1.67650 1.71935 1.73960 1.84808 5.91238 5.91740 5.93396 8.68188 22.37445 22.45239 22.48431 22.50709 22.56696 22.60259 22.60871 22.62885 22.65125 41.50220 41.53125 41.55139 41.58909 217.55692</array>
                        <matrix cols="178"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">12  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">13  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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">0.74383 1.22404 0.97397 1.01227 1.08179 0.92705 1.79645 1.79012 1.80088 0.22830 0.22876 0.22784 0.83785 0.75754 0.89551 0.85586 0.74344 0.93194 1.13242 0.85929 0.94546 0.93997 1.31347 1.05754 1.03248 0.43289 0.30235 0.27566 1.13242 0.85931 0.94684 0.92425 1.36224 1.11642 0.92376 0.47326 0.38064 0.15904 1.13242 0.85925 0.95223 0.90106 1.02646 1.19865 1.18517 0.21775 0.41251 0.38087 1.13250 0.85918 0.97168 0.86288 1.25611 1.07530 1.05458 0.43713 0.38076 0.22820 1.17470 0.81383 0.77126 0.42303 0.91091 0.70852 0.79341 0.05406 0.02024 -0.04488 1.17447 0.81406 0.75066 0.51547 0.94365 0.89333 0.70739 0.16295 -0.01139 0.02167 1.17442 0.81414 0.74783 0.63204 0.96877 0.80286 0.81739 0.16754 0.09660 0.11257 1.17421 0.81407 0.72704 0.66364 0.85765 0.92584 0.91946 0.08312 0.19101 0.16786 1.17422 0.81425 0.72880 0.69074 0.89434 0.91856 0.91120 0.18140 0.19151 0.19186 1.17443 0.81405 0.73129 0.81194 0.89712 0.77215 0.92864 0.21265 0.08345 0.21664 1.17468 0.81394 0.80868 0.24664 0.82652 0.75965 0.83273 0.05386 0.14333 0.05603 1.17445 0.81420 0.75128 0.60539 0.74947 0.87418 0.94914 0.05653 0.12090 0.16642 1.17423 0.81441 0.72792 0.67439 0.89459 0.89853 0.92539 0.16730 0.17396 0.21323 0.51455 0.24475 0.51023 0.25222 0.51494 0.26629 0.50446 0.24582 0.50261 0.24409 0.50848 0.25650 0.50779 0.27039 0.50763 0.27153 0.50432 0.19613 0.50925 0.23396 0.51581 0.25788 0.51050 0.25675 0.50694 0.27432 0.50859 0.24323 0.50857 0.26304</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O O O C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.057455 -0.291532 -0.278185 -0.266369 -0.258305 0.374932 0.027748 -0.334156 -0.523910 -0.696896 -0.642364 0.283956 -0.261967 -0.663944 0.240705 0.237551 0.218774 0.249719 0.253306 0.235028 0.221820 0.220846 0.299543 0.256793 0.226309 0.232749 0.218734 0.248179 0.228393</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.31694028e-01 6.96022752e-01 -1.82183232e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1140 1.7691 -0.0463</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7569</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.3992 -100.4256 -84.4018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8537 3.5213 1.7858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6763 -11.3500 4.6737 -9.8537 3.5213 1.7858</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">126.3857 148.3147 8.5987 59.9846 50.1396 13.1038 9.6441 42.7004 24.3820 -1.1077</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2778.5838 -1562.1889 -851.4754 -323.7934 -306.8023 -284.5253 -274.8323 -329.8012 -246.9841 -785.7558 -634.9179 -394.2724 -115.5890 -141.2490 -84.4092</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">-1112.012675</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.751E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.176E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9636755,-8.4384827,3.4748072,-7.3259684,2.61803,1.3277051</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H15Cl1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.831694 0.6960228 -0.0182183</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.66030908"
                        y3="-3.39875077"
                        z3="-1.17780688">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003817 -0.000015163 0.000006350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027008 0.000012350 0.000008526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011764 0.000032504 -0.000028699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009624 0.000011084 -0.000001453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020699 -0.000003724 -0.000012608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008999 -0.000058531 0.000029382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009341 -0.000012715 -0.000008915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010228 0.000002779 -0.000004920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012297 0.000021148 0.000001995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000202 0.000006017 -0.000002241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000720 0.000015024 0.000008403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000023147 0.000009876 -0.000003399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009433 -0.000003713 0.000006278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011467 -0.000013530 0.000008141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001043 0.000002805 -0.000004320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003223 -0.000014372 0.000005344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005299 0.000001778 -0.000000569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006658 -0.000003794 0.000002680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001013 -0.000008249 0.000001260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003748 0.000004831 -0.000003099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001004 -0.000007077 -0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000180 -0.000000943 0.000006441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002010 -0.000001345 -0.000001218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001631 -0.000003141 0.000000569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003066 -0.000004370 -0.000000716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000768 0.000003483 -0.000001472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001849 0.000009284 -0.000003428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000479 0.000012092 -0.000008314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002590 0.000005612 0.000000946</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.65668724"
                        y3="-0.60169132"
                        z3="0.24940468"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.21136404"
                        y3="1.53968068"
                        z3="-0.67977686"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.20571442"
                        y3="-0.30852248"
                        z3="1.52230998"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.24067535"
                        y3="-0.39537652"
                        z3="-0.59457258"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.27721877"
                        y3="0.78227646"
                        z3="0.5951763"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.08424951"
                        y3="-0.63356794"
                        z3="-1.16797819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36330832"
                        y3="0.58960956"
                        z3="-1.79832098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09278584"
                        y3="0.75361903"
                        z3="1.3033424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35316672"
                        y3="1.43902594"
                        z3="1.46841868"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.63269267"
                        y3="-1.94307916"
                        z3="-1.79467074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18946573"
                        y3="-0.03459795"
                        z3="0.60331332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.41138012"
                        y3="-1.02666319"
                        z3="0.99939715"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.41129036"
                        y3="-0.0370967"
                        z3="0.39502004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.18557302"
                        y3="-0.52500531"
                        z3="-1.22168393"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.36804214"
                        y3="0.3125651"
                        z3="-2.18744794"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.97161539"
                        y3="1.08648303"
                        z3="-2.57177269"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.02140769"
                        y3="0.34555234"
                        z3="2.32248627"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.44349453"
                        y3="1.79698215"
                        z3="1.41716494"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.31480679"
                        y3="1.4393987"
                        z3="0.92964386"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.47528306"
                        y3="0.88271547"
                        z3="2.41335497"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.08073883"
                        y3="2.48435523"
                        z3="1.69698633"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.58891719"
                        y3="-2.1591636"
                        z3="-1.52743789"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.77512989"
                        y3="-1.93508405"
                        z3="-2.88659177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.81478431"
                        y3="-1.53264349"
                        z3="1.89073475"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.07983886"
                        y3="-1.77132918"
                        z3="0.25479044"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.33025775"
                        y3="-0.57352299"
                        z3="0.09387445"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.98898475"
                        y3="0.45043006"
                        z3="-0.49953103"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.69004134"
                        y3="0.7386009"
                        z3="1.12887491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.54689999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H15ClO4/c1-3-12-8(11)4-9(2)13-6-7(5-10)14-9/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,9,11,8,7,12,6,1,5,4,3,2/CRV:8.3,11.1/rA:29ClOOOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s1s7;s4s5s9;s4;s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239549</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H15ClO4)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="Cl"
                        id="a1"
                        x3="-2.66031"
                        y3="-3.39875"
                        z3="-1.17781"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.65669"
                        y3="-0.60169"
                        z3="0.24941"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.21136"
                        y3="1.53968"
                        z3="-0.67978"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.20571"
                        y3="-0.30852"
                        z3="1.52231"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.24067"
                        y3="-0.39538"
                        z3="-0.59457"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.27722"
                        y3="0.78228"
                        z3="0.59518"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.08425"
                        y3="-0.63357"
                        z3="-1.16798"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.36331"
                        y3="0.58961"
                        z3="-1.79832"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09279"
                        y3="0.75362"
                        z3="1.30334"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35317"
                        y3="1.43903"
                        z3="1.46842"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.63269"
                        y3="-1.94308"
                        z3="-1.79467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18947"
                        y3="-0.0346"
                        z3="0.60331"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.41138"
                        y3="-1.02666"
                        z3="0.9994"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.41129"
                        y3="-0.0371"
                        z3="0.39502"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.18557"
                        y3="-0.52501"
                        z3="-1.22168"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.36804"
                        y3="0.31257"
                        z3="-2.18745"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.97162"
                        y3="1.08648"
                        z3="-2.57177"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.02141"
                        y3="0.34555"
                        z3="2.32249"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4435"
                        y3="1.79698"
                        z3="1.41717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.31481"
                        y3="1.4394"
                        z3="0.92964"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.47528"
                        y3="0.88272"
                        z3="2.41336"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.08074"
                        y3="2.48436"
                        z3="1.69699"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.58892"
                        y3="-2.15916"
                        z3="-1.52744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.77513"
                        y3="-1.93508"
                        z3="-2.88659"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.81478"
                        y3="-1.53264"
                        z3="1.89074"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.07984"
                        y3="-1.77133"
                        z3="0.25479"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.33026"
                        y3="-0.57352"
                        z3="0.09387"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.98899"
                        y3="0.45043"
                        z3="-0.49953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.69004"
                        y3="0.7386"
                        z3="1.12888"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C9H15ClO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.54689999999994</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/C9H15ClO4/c1-3-12-8(11)4-9(2)13-6-7(5-10)14-9/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,9,11,8,7,12,6,1,5,4,3,2/CRV:8.3,11.1/rA:29ClOOOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s1s7;s4s5s9;s4;s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/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-15817.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=000239549-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239549</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000245 0.000057 0.093770 0.031968</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.308433e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1071.2769800711</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="Cl"
                                 id="a1"
                                 x3="-2.660309"
                                 y3="-3.398751"
                                 z3="-1.177807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.656687"
                                 y3="-0.601691"
                                 z3="0.249405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.211364"
                                 y3="1.539681"
                                 z3="-0.679777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.205714"
                                 y3="-0.308522"
                                 z3="1.52231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.240675"
                                 y3="-0.395377"
                                 z3="-0.594573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.277219"
                                 y3="0.782276"
                                 z3="0.595176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.08425"
                                 y3="-0.633568"
                                 z3="-1.167978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.363308"
                                 y3="0.58961"
                                 z3="-1.798321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.092786"
                                 y3="0.753619"
                                 z3="1.303342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.353167"
                                 y3="1.439026"
                                 z3="1.468419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.632693"
                                 y3="-1.943079"
                                 z3="-1.794671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.189466"
                                 y3="-0.034598"
                                 z3="0.603313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.41138"
                                 y3="-1.026663"
                                 z3="0.999397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.41129"
                                 y3="-0.037097"
                                 z3="0.39502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.185573"
                                 y3="-0.525005"
                                 z3="-1.221684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.368042"
                                 y3="0.312565"
                                 z3="-2.187448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.971615"
                                 y3="1.086483"
                                 z3="-2.571773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.021408"
                                 y3="0.345552"
                                 z3="2.322486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.443495"
                                 y3="1.796982"
                                 z3="1.417165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.314807"
                                 y3="1.439399"
                                 z3="0.929644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.475283"
                                 y3="0.882715"
                                 z3="2.413355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.080739"
                                 y3="2.484355"
                                 z3="1.696986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.588917"
                                 y3="-2.159164"
                                 z3="-1.527438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.77513"
                                 y3="-1.935084"
                                 z3="-2.886592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.814784"
                                 y3="-1.532643"
                                 z3="1.890735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.079839"
                                 y3="-1.771329"
                                 z3="0.25479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.330258"
                                 y3="-0.573523"
                                 z3="0.093874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.988985"
                                 y3="0.45043"
                                 z3="-0.499531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.690041"
                                 y3="0.738601"
                                 z3="1.128875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H15ClO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.54689999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15ClO4/c1-3-12-8(11)4-9(2)13-6-7(5-10)14-9/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,9,11,8,7,12,6,1,5,4,3,2/CRV:8.3,11.1/rA:29ClOOOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s1s7;s4s5s9;s4;s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.296625 0.000000 5.170647 2.376377 0.000000 6.365401 4.077300 4.465587 0.000000 4.957630 3.024826 3.124773 2.328097 0.000000 4.747356 1.476116 1.484421 3.765666 3.023600 0.000000 2.824567 1.480811 2.392338 5.074160 3.382404 2.400963 0.000000 4.239608 2.387143 1.475419 4.956929 3.033140 2.402782 1.553465 0.000000 5.565771 2.451184 2.500292 2.374985 2.497984 1.542477 3.573681 3.430368 0.000000 5.522765 2.477015 2.434870 4.882645 4.531740 1.533473 3.364305 3.517516 2.545529 0.000000 1.885603 2.445024 3.681049 5.329869 3.477335 3.642155 1.520351 2.546978 4.455013 4.754521 0.000000 5.413934 2.923599 3.144624 1.397265 1.252084 2.598439 3.770073 3.560075 1.521195 3.933221 4.166198 0.000000 6.872585 5.140855 5.547568 1.497596 2.766084 5.041688 5.920641 5.765172 3.778208 6.287257 5.838605 2.465355 0.000000 7.986364 6.095926 5.937647 2.491790 3.340727 5.750702 6.707517 6.208823 4.483275 7.006354 6.705016 3.228551 1.531121 0.000000 2.921685 2.123082 2.907592 6.053292 4.472331 2.941391 1.107963 2.212584 4.331082 3.433216 2.179606 4.765719 6.978872 7.782295 0.000000 4.477469 2.904259 2.118980 4.557661 2.372004 2.964832 2.209040 1.103960 3.548592 4.309872 2.615635 3.214763 5.121869 5.443659 3.093979 0.000000 4.747080 3.302750 2.088784 6.013122 4.052658 3.256423 2.223039 1.102338 4.403302 4.073453 3.145950 4.618488 6.796711 7.127817 2.427618 1.821566 0.000000 5.765037 2.805187 3.443185 2.455233 3.263597 2.179768 4.171011 4.340658 1.103727 2.713340 4.978459 2.136887 3.926522 4.848748 4.830212 4.523356 5.320344 0.000000 6.585068 3.395300 2.683641 2.747657 3.080426 2.160128 4.356608 3.880932 1.106598 2.819943 5.349253 2.138577 4.117747 4.489101 5.052255 3.981874 4.716905 1.772679 0.000000 5.317651 2.716272 2.650427 5.820879 5.142184 2.166897 3.195541 3.460099 3.495945 1.102284 4.657527 4.750540 7.164351 7.884062 2.916127 4.435024 3.766781 3.739383 3.806623 0.000000 5.591210 2.748862 3.405372 4.911694 4.948686 2.179729 3.908704 4.365846 2.800674 1.103312 5.138341 4.189045 6.348055 7.234958 3.962284 5.092438 5.014649 2.513624 3.216760 1.793348 0.000000 6.573528 3.434966 2.701337 5.119019 4.957408 2.180987 4.234321 4.040042 2.806174 1.104161 5.656376 4.270303 6.555704 7.085145 4.335382 4.768525 4.493134 3.034233 2.631072 1.789880 1.798360 0.000000 2.439156 2.592880 3.845442 4.531644 2.707137 3.692062 2.166258 2.868592 4.118536 5.003470 1.098897 3.495215 4.865165 5.762038 3.083275 2.567848 3.679227 4.627914 5.038616 5.139784 5.323650 5.846769 0.000000 2.417811 3.409757 4.154739 6.158834 4.088903 4.444622 2.177874 2.779930 5.317310 5.539392 1.101201 4.957834 6.544160 7.255558 2.597997 2.742376 3.044271 5.950742 6.113341 5.321785 6.043148 6.374482 1.817859 0.000000 7.404400 5.787714 6.427198 2.055071 3.754486 5.741587 6.705420 6.702666 4.407413 6.859503 6.589816 3.285405 1.101469 2.197644 7.727062 6.126369 7.762487 4.293064 4.761960 7.783816 6.758108 7.136596 5.609725 7.364235 0.000000 6.135971 4.878807 5.500057 2.123795 2.448915 5.061691 5.476001 5.434230 4.049359 6.426261 5.141765 2.590601 1.104032 2.190887 6.556576 4.711160 6.455520 4.286524 4.586313 7.187190 6.524012 6.842685 4.097136 5.784965 1.809263 0.000000 8.570195 6.988733 6.917874 3.445784 4.150950 6.763745 7.521357 7.052454 5.536717 8.060691 7.343362 4.206676 2.169654 1.105868 8.616985 6.201629 7.948499 5.869560 5.590246 8.915577 8.272067 8.175785 6.338734 7.824549 2.538756 2.554412 0.000000 7.712935 5.791500 5.316257 2.800697 2.877087 5.389008 6.205325 5.509380 4.303794 6.713646 6.245761 3.047757 2.182250 1.102835 7.276487 4.674586 6.342515 4.904899 4.249403 7.507728 7.103417 6.767798 5.368776 6.679353 3.110675 2.516299 1.788749 0.000000 8.744490 6.546053 6.224109 2.724544 4.019242 5.991238 7.283502 6.725601 4.600589 7.086089 7.464281 3.623269 2.183551 1.103609 8.315475 6.063308 7.628465 4.876161 4.385936 8.037935 7.280970 7.015260 6.581826 8.066660 2.550501 3.107495 1.789630 1.796170 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H15ClO4</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="Cl"
                                 id="a1"
                                 x3="3.258744"
                                 y3="-2.079804"
                                 z3="-0.695237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.190022"
                                 y3="0.485895"
                                 z3="-0.622331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.532355"
                                 y3="1.896381"
                                 z3="1.173545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.819312"
                                 y3="-0.200325"
                                 z3="-0.902898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.253492"
                                 y3="-0.63491"
                                 z3="0.76425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.386064"
                                 y3="1.677688"
                                 z3="-0.287371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.031542"
                                 y3="0.140764"
                                 z3="0.546228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.259436"
                                 y3="0.748879"
                                 z3="1.749266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.082649"
                                 y3="1.402938"
                                 z3="-0.670292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.934312"
                                 y3="2.920797"
                                 z3="-0.998457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.14291"
                                 y3="-1.371955"
                                 z3="0.649888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.670771"
                                 y3="0.094635"
                                 z3="-0.163844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.580137"
                                 y3="-1.427252"
                                 z3="-0.504664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.5571"
                                 y3="-1.113531"
                                 z3="0.631757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.029988"
                                 y3="0.606787"
                                 z3="0.429993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.538606"
                                 y3="0.026539"
                                 z3="2.170405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.93271"
                                 y3="1.143093"
                                 z3="2.528012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.192897"
                                 y3="1.422629"
                                 z3="-1.768323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.702195"
                                 y3="2.230108"
                                 z3="-0.274675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.983204"
                                 y3="3.082597"
                                 z3="-0.700673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.891783"
                                 y3="2.789001"
                                 z3="-2.093044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.350231"
                                 y3="3.815216"
                                 z3="-0.719106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.157716"
                                 y3="-1.841267"
                                 z3="0.520603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.611717"
                                 y3="-1.675326"
                                 z3="1.599009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.100124"
                                 y3="-1.71818"
                                 z3="-1.431059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.856777"
                                 y3="-2.208046"
                                 z3="-0.211407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.170127"
                                 y3="-2.006944"
                                 z3="0.853014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.014147"
                                 y3="-0.833147"
                                 z3="1.549817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.236556"
                                 y3="-0.29049"
                                 z3="0.350872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H15ClO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.54689999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15ClO4/c1-3-12-8(11)4-9(2)13-6-7(5-10)14-9/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,13,9,11,8,7,12,6,1,5,4,3,2/CRV:8.3,11.1/rA:29ClOOOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s1s7;s4s5s9;s4;s13;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7500401 0.3529799 0.2852292</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= 7021 NPrTT= 34791 LenC2= 6411 LenP2D= 20940.</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= 178 RedAO= T EigKep= 3.22D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29.</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">-1111.72308741924</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.68626446879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036822950448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.88099974268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194735273886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.85569300080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025306741881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.99021747685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134524476047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01180524530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021587768449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01253127025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000726024950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264846784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117197590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01265292302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004455183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264874598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004177035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264879789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264889035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264895203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264898123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264898183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264898193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.01264898190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1112.01264898</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107695621774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.761832942025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470847691198e+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=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   939524096 MDV=   812501659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501659 LenY=   812469534</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523624 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=129782527.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.80D-15 1.11D-09 XBig12= 1.15D+02 4.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.80D-15 1.11D-09 XBig12= 3.90D+01 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.80D-15 1.11D-09 XBig12= 1.25D-01 2.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.80D-15 1.11D-09 XBig12= 4.56D-05 5.42D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.80D-15 1.11D-09 XBig12= 3.83D-09 6.45D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.80D-15 1.11D-09 XBig12= 3.66D-13 6.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.80D-15 1.11D-09 XBig12= 1.68D-16 1.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 405 with 90 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 117.04 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">130.237 -1.358 115.914 1.779 -2.292 104.970</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">185.496 -14.262 177.436 9.893 -3.662 191.949</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">PT1413.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 17:49:33 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-100.68009 -18.80832 -18.77322 -18.77251 -18.76664 -10.03729 -10.01527 -9.97009 -9.95999 -9.95472 -9.95172 -9.92164 -9.89811 -9.89251 -9.15879 -6.98469 -6.97091 -6.97060 -1.01153 -0.98789 -0.93389 -0.90208 -0.77326 -0.74131 -0.71002 -0.67899 -0.65540 -0.60861 -0.59255 -0.55385 -0.52884 -0.50056 -0.46777 -0.46202 -0.43511 -0.43335 -0.42571 -0.40937 -0.40148 -0.39567 -0.38511 -0.37705 -0.37071 -0.36155 -0.35421 -0.34960 -0.34432 -0.33764 -0.32867 -0.32501 -0.30147 -0.29788 -0.28109 -0.26157 -0.24758 -0.24498 -0.23643 -0.21937 -0.21239</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.05133 -0.02390 0.04319 0.05018 0.05182 0.08599 0.08866 0.09762 0.10086 0.10864 0.11662 0.12212 0.12344 0.13643 0.14467 0.15091 0.15712 0.16111 0.16850 0.17118 0.17425 0.18392 0.18960 0.19173 0.19997 0.20414 0.21079 0.22006 0.24095 0.24903 0.25426 0.26604 0.27140 0.27836 0.29034 0.29330 0.30089 0.30503 0.32509 0.33706 0.34445 0.34804 0.36050 0.37500 0.37672 0.38856 0.39425 0.41039 0.42293 0.44398 0.44948 0.45447 0.48559 0.48920 0.52355 0.55976 0.56652 0.61441 0.63546 0.70762 0.72207 0.73145 0.74303 0.75024 0.78240 0.80627 0.81794 0.83352 0.87160 0.87854 0.89428 0.90661 0.92095 0.93333 0.94944 0.96155 0.98583 1.00208 1.01701 1.02363 1.04983 1.05510 1.07915 1.08349 1.09824 1.10361 1.12202 1.13464 1.14309 1.16434 1.18799 1.19777 1.22670 1.26152 1.28656 1.33870 1.40527 1.67650 1.71934 1.73960 1.84811 5.91239 5.91737 5.93397 8.68188 22.37446 22.45239 22.48431 22.50710 22.56696 22.60259 22.60871 22.62885 22.65126 41.50221 41.53126 41.55139 41.58910 217.55692</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O O O C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.057474 -0.291688 -0.278360 -0.266333 -0.258347 0.375280 0.027945 -0.334145 -0.524071 -0.696902 -0.642363 0.283987 -0.262049 -0.663924 0.240649 0.237535 0.218794 0.249747 0.253319 0.234996 0.221821 0.220842 0.299546 0.256784 0.226313 0.232780 0.218747 0.248172 0.228400</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl O O O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.057474 -0.291688 -0.278360 -0.266333 -0.258347 0.375280 0.268594 0.122185 -0.021006 -0.019243 -0.086033 0.283987 0.197044 0.031394</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">-9.31509646e-01 3.09903532e-01 4.61219769e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30236633e+02 -1.35765702e+00 1.15913685e+02 1.77920416e+00 -2.29181495e+00 1.04969626e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.9485 -2.4392 -0.0018 -0.0014 0.0004 7.8269 16.0934 33.8181 64.2791</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">15.9792 33.7463 64.2040 73.0983 87.3447 106.3960 120.5347 139.1535 193.3847 196.8535 219.5343 263.3843 279.7758 288.8428 297.8502 328.0597 363.4652 413.8756 431.8246 512.1154 555.5202 612.8519 638.0902 678.2406 687.3840 731.7646 753.5898 794.5990 820.8026 864.2783 883.6099 898.9644 928.4347 950.2003 987.3545 1014.1461 1017.8865 1051.1723 1081.9838 1093.0560 1100.8391 1103.6899 1156.6137 1161.5258 1167.9096 1200.8417 1223.3630 1228.3874 1256.7951 1278.5246 1305.5144 1332.0147 1342.0649 1362.8191 1363.9272 1383.2111 1392.3698 1417.3127 1430.9388 1457.8895 1458.7617 1460.2263 1464.6318 1467.1154 1484.7779 1646.8182 2993.8854 2997.6810 2999.5096 3015.5320 3019.6823 3031.7837 3057.7116 3078.2947 3089.0807 3093.1636 3094.5340 3101.3980 3110.9019 3120.7251 3150.6567</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">5.7958 5.6141 3.5891 4.4811 4.3674 3.3608 3.5911 3.7202 1.0768 1.8296 1.7232 3.3459 2.9829 3.4199 3.9167 3.3470 2.8791 3.4103 2.5423 4.0356 3.7604 3.3258 4.2572 4.5662 6.5062 6.3173 3.0484 1.6848 2.1154 3.6070 2.8579 1.6802 1.8929 2.0109 6.1976 2.6674 2.8516 2.1498 1.9434 2.3437 2.6639 2.4058 1.7585 1.9579 1.9623 1.2693 2.3865 1.2929 1.1994 1.1188 1.2986 1.2213 1.4840 1.5044 1.3997 1.2329 1.2323 1.0842 1.1043 1.0663 1.0832 1.0492 1.0438 1.0874 1.0518 8.9408 1.0361 1.0643 1.0561 1.0618 1.0574 1.0598 1.0579 1.0974 1.0973 1.1089 1.1030 1.0998 1.1006 1.1062 1.1091</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0009 0.0038 0.0087 0.0141 0.0196 0.0224 0.0307 0.0424 0.0237 0.0418 0.0489 0.1368 0.1376 0.1681 0.2047 0.2122 0.2241 0.3442 0.2793 0.6236 0.6837 0.7360 1.0213 1.2376 1.8112 1.9931 1.0200 0.6268 0.8397 1.5874 1.3147 0.8000 0.9614 1.0697 3.5597 1.6164 1.7407 1.3996 1.3404 1.6498 1.9020 1.7267 1.3860 1.5564 1.5770 1.0784 2.1044 1.1494 1.1162 1.0775 1.3040 1.2767 1.5748 1.6462 1.5342 1.3898 1.4076 1.2832 1.3323 1.3353 1.3581 1.3181 1.3193 1.3790 1.3662 14.2862 5.4717 5.6350 5.5984 5.6889 5.6808 5.7393 5.8275 6.1266 6.1694 6.2511 6.2230 6.2329 6.2754 6.3471 6.4868</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.2245 1.5405 0.3171 5.5124 0.9365 4.3813 10.9223 1.5699 0.2713 2.3576 2.6783 1.9075 0.7369 2.4875 0.6160 18.4774 7.8765 7.0229 4.8660 24.2508 6.8579 8.7316 1.0516 9.5719 54.9682 7.7956 17.7628 5.5923 4.8371 37.0665 18.9412 7.7862 12.5406 9.8204 48.2005 58.5474 63.1546 1.1443 90.8611 118.4170 18.5551 75.5353 3.8497 139.5646 61.0876 10.7433 77.8458 6.6015 7.6040 3.8069 6.3255 14.4515 72.6175 42.8745 6.8697 21.2586 22.4799 28.1178 11.7169 10.8716 7.0946 13.7314 12.4540 12.4427 12.3084 178.8587 19.8232 20.6289 25.9283 4.7214 42.5848 27.8823 16.9946 1.2450 34.0449 22.4422 0.8988 18.5763 23.7345 33.2744 5.3411</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.19 0.08 0.03 0.04 -0.03 -0.01 -0.11 -0.11 -0.01 -0.13 0.07 0.03 0.01 -0.10 -0.15 -0.01 -0.06 -0.03 0.01 -0.02 0.02 -0.08 -0.08 0.00 0.03 -0.09 -0.13 0.01 -0.03 0.05 0.08 -0.01 -0.01 -0.03 -0.05 -0.08 -0.19 0.12 0.07 -0.07 0.18 0.17 -0.01 0.04 0.07 -0.06 -0.13 -0.05 -0.13 -0.07 0.04 0.13 -0.17 -0.14 -0.01 -0.06 -0.26 0.00 -0.04 0.09 0.05 0.03 0.04 0.00 -0.04 0.08 0.11 -0.06 -0.08 0.04 -0.01 0.00 -0.30 0.18 0.11 -0.23 0.06 -0.01 -0.12 0.23 0.20 0.04 0.12 0.12 -0.02 0.24 0.25 0.15 0.06 -0.05 -0.11 -0.13 0.02 0.05 -0.02 0.00 0.01 -0.04 -0.01 -0.19 0.13 0.22 -0.02 -0.06 0.01 0.01 -0.02 -0.04 0.05 -0.03 -0.02 -0.05 0.02 0.08 0.04 -0.12 -0.05 0.14 -0.01 -0.02 -0.08 0.05 0.10 -0.02 -0.01 0.00 -0.19 0.08 -0.17 -0.03 0.06 -0.13 0.05 -0.03 -0.01 0.07 -0.04 -0.03 -0.11 0.04 0.08 0.02 0.05 0.13 0.06 -0.18 -0.11 -0.03 -0.14 -0.04 0.11 -0.07 -0.04 0.18 -0.10 0.03 0.20 0.05 -0.03 0.11 -0.11 -0.05 -0.05 0.03 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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">34.96885 15.99491 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">222.06589</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2406.19295 5112.87216 6327.33638</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99881 0.04859 0.005 -0.04831 0.9978 -0.04531 -0.00719 0.04501 0.99896</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03600 0.01694 0.01369</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.75004 0.35298 0.28523</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">610554.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="81">22.99 48.55 92.38 105.17 125.67 153.08 173.42 200.21 278.24 283.23 315.86 378.95 402.53 415.58 428.54 472.00 522.94 595.47 621.30 736.82 799.27 881.76 918.07 975.84 988.99 1052.84 1084.25 1143.25 1180.95 1243.50 1271.32 1293.41 1335.81 1367.12 1420.58 1459.13 1464.51 1512.40 1556.73 1572.66 1583.86 1587.96 1664.11 1671.17 1680.36 1727.74 1760.14 1767.37 1808.25 1839.51 1878.34 1916.47 1930.93 1960.79 1962.38 1990.13 2003.31 2039.19 2058.80 2097.58 2098.83 2100.94 2107.28 2110.85 2136.26 2369.40 4307.53 4312.99 4315.62 4338.67 4344.64 4362.06 4399.36 4428.97 4444.49 4450.37 4452.34 4462.21 4475.89 4490.02 4533.09</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.232548</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.248370</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.249314</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.187149</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1111.780101</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1111.764279</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1111.763335</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1111.825500</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">155.854</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">57.029</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">130.836</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.096</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.720</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">154.077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">51.067</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">56.019</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.080</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.596</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.324</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.068</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.719</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.334</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.092</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.815</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.195</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.162</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.963</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.639</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.535</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.481</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.429</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.270</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.547</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.107</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.913</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.401</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.853</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.867</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.223</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.629</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.128</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.533</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.005</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.428</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.826972e-86</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-86.082509</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-198.212302</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.761940e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.881921</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.082399</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.185476e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.268288</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.433267</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.130070e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.114178</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.683585</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.315831e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.499455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.965547</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3677 0.7877 1.1723</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7569</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.0891 -89.5871 -90.7232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7603 7.4952 -5.4111</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0441 -1.4540 -2.5900 8.7603 7.4952 -5.4111</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.5823 0.7709 3.3835 -22.6760 -2.7162 19.9789 8.6653 -4.1726 -10.7019 -9.0606</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3131.6044 -1390.1452 -499.2859 154.0091 25.9759 25.5414 -22.2390 16.8251 4.4755 -755.3120 -621.2851 -323.9688 8.3377 10.4577 -1.7766</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="119">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="59">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1112.012649</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.04E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.651E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.232548</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2483695</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H15Cl1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8315525 0.6961766 -0.0182404</array>
                  <array dataType="xsd:double"
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