<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149052</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-5.7210"
                        y3="-4.0378"
                        z3="1.1494"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4039"
                        y3="3.0122"
                        z3="-0.4608"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.9990"
                        y3="2.2978"
                        z3="-2.2519"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.7984"
                        y3="4.2725"
                        z3="1.7616"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.1731"
                        y3="1.0702"
                        z3="0.8486"/>
                  <atom elementType="O" id="a6" x3="2.1947" y3="1.3827" z3="1.0814"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.7369"
                        y3="-1.5873"
                        z3="-2.7658"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.3569"
                        y3="-1.5037"
                        z3="2.2469"/>
                  <atom elementType="O" id="a9" x3="3.7447" y3="0.9760" z3="2.7257"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.3591"
                        y3="1.1039"
                        z3="0.1277"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0192"
                        y3="3.0392"
                        z3="-0.1364"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1592"
                        y3="3.2215"
                        z3="-1.1502"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.7329"
                        y3="2.9635"
                        z3="1.1990"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5738"
                        y3="1.7788"
                        z3="-0.6450"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1347"
                        y3="2.4921"
                        z3="0.8471"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.0170"
                        y3="1.4339"
                        z3="-1.8474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.5906"
                        y3="0.9920"
                        z3="-0.1336"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.0090"
                        y3="-0.1565"
                        z3="-0.8186"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0786"
                        y3="-0.9436"
                        z3="-0.2234"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.3688"
                        y3="0.3129"
                        z3="-2.5604"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.3881"
                        y3="-0.4890"
                        z3="-2.0358"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6484"
                        y3="-2.1965"
                        z3="-0.8027"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.6209"
                        y3="-0.5504"
                        z3="0.9298"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.7250"
                        y3="-2.6173"
                        z3="0.1962"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.2205"
                        y3="0.6446"
                        z3="1.6702"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.6528"
                        y3="-1.5473"
                        z3="1.2497"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.3506"
                        y3="0.5041"
                        z3="0.4661"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.2610"
                        y3="-0.9773"
                        z3="0.5120"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.0266"
                        y3="-1.8073"
                        z3="-3.9819"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.4013"
                        y3="-1.7069"
                        z3="0.7790"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.0400"
                        y3="-1.5782"
                        z3="0.2843"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.3168"
                        y3="-3.0986"
                        z3="0.8203"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.9554"
                        y3="-2.9698"
                        z3="0.3255"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.0937"
                        y3="-3.7300"
                        z3="0.5933"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.7100"
                        y3="3.8535"
                        z3="-0.2096"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1772"
                        y3="4.2386"
                        z3="-1.5570"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.2443"
                        y3="2.3087"
                        z3="1.9274"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.8835"
                        y3="2.8816"
                        z3="1.5465"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.1594"
                        y3="0.1349"
                        z3="-3.4886"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.1136"
                        y3="4.5548"
                        z3="1.9474"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.8932"
                        y3="-2.9848"
                        z3="-0.8924"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.0994"
                        y3="-2.0237"
                        z3="-1.7858"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.7174"
                        y3="-2.6245"
                        z3="-0.2635"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.5029"
                        y3="-3.5932"
                        z3="0.6371"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.0378"
                        y3="-1.9977"
                        z3="-3.8055"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.4339"
                        y3="-2.7228"
                        z3="-4.4246"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.2038"
                        y3="-1.0078"
                        z3="-4.7099"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.3526"
                        y3="-1.2128"
                        z3="0.9584"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.1417"
                        y3="-1.0113"
                        z3="0.0651"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.0034"
                        y3="-3.4612"
                        z3="0.1463"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.0129"
                        y3="-4.8137"
                        z3="0.6214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
               </bondArray>
               <formula concise="C 24 H 17 Cl 1 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">467.7043999999997</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/C24H17ClO9/c1-30-13-8-14-17(20-16(13)11-5-6-12(26)15(11)22(29)32-20)18-19(27)24(34-23(18)31-14)33-21(28)9-3-2-4-10(25)7-9/h2-4,7-8,18-19,23-24,27H,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,31,34,22,24,30,20,28,32,19,26,21,16,23,18,14,11,13,17,27,25,12,15,1,8,4,10,9,7,3,6,5,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,26.1,28.1,29.1/rA:51ClOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3s11;s4s11;s11;s2s5s13;s3s14;s6s14;s17;s18;s16;s7s18s20;s19;s19;s22;s6s9s23;s8s23s24;s5s10;s27;s7;s28;s28;s1s30;s31;s32s33;s11;s12;s13;s15;s20;s4;s22;s22;s24;s24;s29;s29;s29;s30;s31;s33;s34;/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-19234.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=000149052.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000149052</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">35 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 11 12 13 13 14 14 15 16 17 18 18 19 19 20 20 22 22 22 23 23 24 24 24 27 28 28 29 29 29 30 30 31 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">32 12 15 12 16 13 40 15 27 17 25 21 29 26 25 27 12 13 14 35 36 15 37 16 17 38 20 18 19 21 22 23 21 39 24 41 42 25 26 26 43 44 28 30 31 45 46 47 32 48 33 49 34 34 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7211 1.4382 1.433 1.4466 1.369 1.4263 0.9726 1.4224 1.3614 1.412 1.3942 1.3641 1.4254 1.2215 1.2242 1.2212 1.5364 1.516 1.4829 1.0955 1.0956 1.5202 1.0946 1.3834 1.3836 1.0962 1.3834 1.4012 1.4553 1.4063 1.4933 1.3336 1.399 1.0827 1.5277 1.0953 1.0953 1.4617 1.47 1.5033 1.0937 1.0937 1.4848 1.3798 1.3798 1.0956 1.0955 1.0957 1.3949 1.0869 1.3948 1.0846 1.3951 1.3948 1.0862 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">12 12 13 15 17 21 12 12 12 13 13 14 2 2 2 3 3 11 4 4 4 11 11 15 11 11 16 2 2 2 5 5 13 3 3 14 6 6 14 17 17 19 18 18 22 16 16 21 7 7 18 19 19 19 24 24 41 19 19 25 22 22 22 26 26 43 6 6 9 8 8 23 5 5 10 27 27 30 7 7 7 45 45 46 28 28 32 28 28 33 1 1 30 31 31 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 3 4 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">15 16 40 27 25 29 13 14 35 14 35 35 3 11 36 11 36 36 11 15 37 15 37 37 16 17 17 5 13 38 13 38 38 14 20 20 14 18 18 19 21 21 22 23 23 21 39 39 18 20 20 24 41 42 41 42 42 25 26 26 26 43 44 43 44 44 9 23 23 23 24 24 10 28 28 30 31 31 45 46 47 46 47 47 32 48 48 33 49 49 30 34 34 34 50 50 33 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">109.1315 104.9128 107.3781 116.0234 122.12 116.9625 103.7593 99.8607 111.198 116.6109 114.1621 110.0404 111.5916 107.9745 107.3901 110.1568 108.1695 111.5521 108.8592 109.4842 107.881 104.2219 113.9479 112.3433 109.8303 130.5744 119.5588 111.0201 105.78 108.9682 109.5495 109.6386 111.8402 113.9422 123.9924 122.0653 118.3651 121.3123 120.3208 117.5707 119.0188 123.4101 125.1391 119.5422 115.3186 118.3195 116.0409 125.6394 122.7285 116.5594 120.7118 104.2612 111.8702 111.8962 109.949 109.8857 108.9002 124.5871 105.883 129.5298 103.1977 111.4949 111.4854 110.048 110.0506 110.3549 122.4025 114.8628 122.7347 123.9229 124.7377 111.3394 126.009 110.7321 123.2589 118.9249 118.8687 122.2064 111.9366 106.7676 111.9401 106.3231 113.0105 106.3298 118.8965 120.9901 120.1131 118.9021 122.5915 118.5041 120.0458 119.9631 119.991 119.9979 119.9767 120.0252 120.006 120.8076 119.1864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">15 15 15 12 12 12 16 16 16 12 12 40 40 40 27 27 27 15 15 25 25 17 17 29 29 21 21 21 13 13 13 14 14 14 35 35 35 12 12 12 14 14 14 35 35 35 12 12 13 13 35 35 4 4 4 11 11 11 37 37 37 11 11 17 17 11 11 16 16 3 3 14 14 6 6 14 14 17 17 21 21 17 17 19 19 18 18 18 23 23 23 18 18 22 22 16 16 39 39 19 19 19 41 41 41 42 42 42 19 19 26 26 19 19 25 25 22 22 43 43 44 44 5 5 10 10 27 27 31 31 27 27 30 30 28 28 48 48 28 28 49 49 1 1 30 30 31 31 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">12 12 12 15 15 15 12 12 12 16 16 13 13 13 15 15 15 27 27 17 17 25 25 21 21 29 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">3 11 36 5 13 38 2 11 36 14 20 11 15 37 2 13 38 10 28 14 18 9 23 18 20 45 46 47 2 3 36 2 3 36 2 3 36 4 15 37 4 15 37 4 15 37 16 17 16 17 16 17 2 5 38 2 5 38 2 5 38 3 20 3 20 6 18 6 18 21 39 21 39 19 21 19 21 22 23 22 23 7 20 7 20 24 41 42 24 41 42 25 26 25 26 7 18 7 18 26 43 44 26 43 44 26 43 44 6 9 6 9 8 24 8 24 8 23 8 23 8 23 30 31 30 31 32 48 32 48 33 49 33 49 1 34 1 34 34 50 34 50 33 51 33 51 32 51 32 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">111.4976 -9.701 -130.1188 -93.3667 25.391 145.7831 -109.0067 10.9144 133.0768 -6.0322 174.0901 -64.8233 -178.1666 59.2951 -59.5285 -175.9904 60.9254 -0.0001 -179.9367 179.6609 -0.8187 -179.7405 0.3557 -179.9983 -0.2043 -63.8759 -179.8389 64.1882 -9.8295 -131.9159 107.9434 110.8772 -11.2093 -131.35 -132.9885 104.925 -15.2156 -92.5207 24.2349 147.033 158.8235 -84.4209 38.3772 28.6692 145.4248 -91.7771 7.4879 -174.7664 118.4099 -63.8443 -109.5174 68.2284 85.4215 -154.8499 -33.078 -30.8989 88.8297 -149.3984 -154.7405 -35.0119 86.76 -1.3399 178.5404 -179.3716 0.5087 1.1414 -178.384 178.7034 -0.8219 179.9765 -0.1818 0.1084 179.9501 0.7829 -178.9909 -179.706 0.5203 179.6781 -0.3346 -0.5589 179.4284 179.8893 0.1036 0.1295 -179.6561 -179.9927 -61.2186 61.2954 0.0196 118.7936 -118.6924 -0.1044 179.9805 179.8841 -0.031 179.789 -0.4126 -0.0361 179.7623 0.0009 -118.0838 118.0841 -120.0746 121.8407 -1.9913 120.0751 1.9904 -121.8417 0.1002 -179.8033 179.9943 0.0908 -179.9587 0.0307 0.1319 -179.8786 179.9707 -0.0187 -60.9375 119.0731 60.8887 -119.1007 150.0269 -30.0602 -29.9118 150.0011 179.9195 -0.2759 0.0097 179.8143 -179.9161 -0.4739 -0.0062 179.4359 -179.9468 -0.0165 0.2468 -179.8228 0.0096 179.8433 -179.4556 0.3781 179.9505 -0.0127 0.0201 -179.9431 -0.0166 179.9471 -179.8502 0.1135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 29403 NPrTT= 152289 LenC2= 23941 LenP2D= 72527.</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= 382 RedAO= T EigKep= 1.30D-04 NBF= 382</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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 13 out of a maximum of 306</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="147">0.00240 0.00452 0.00599 0.00840 0.01083 0.01227 0.01284 0.01356 0.01394 0.01549 0.01643 0.01717 0.01786 0.01803 0.01906 0.01918 0.01986 0.02033 0.02076 0.02156 0.02157 0.02157 0.02162 0.02164 0.02177 0.02194 0.02210 0.02243 0.02261 0.02264 0.02330 0.02640 0.03247 0.03761 0.03927 0.04503 0.04657 0.04768 0.05033 0.05229 0.05476 0.05537 0.05793 0.05990 0.06167 0.06404 0.06912 0.07711 0.08554 0.08701 0.08751 0.08872 0.09162 0.10123 0.10581 0.10757 0.11110 0.11447 0.15096 0.15718 0.15909 0.15997 0.16000 0.16000 0.16004 0.16026 0.16106 0.16158 0.18230 0.19374 0.21064 0.21986 0.22751 0.23121 0.23373 0.23529 0.23876 0.24253 0.24475 0.24856 0.24952 0.24991 0.24999 0.24999 0.25000 0.25002 0.25138 0.25150 0.25464 0.25876 0.27068 0.28094 0.28542 0.29441 0.30366 0.31286 0.31540 0.32592 0.33754 0.34091 0.34143 0.34161 0.34169 0.34179 0.34199 0.34211 0.34221 0.34307 0.34366 0.34416 0.34543 0.34900 0.35106 0.35154 0.35183 0.35256 0.35452 0.36084 0.36347 0.38048 0.38135 0.38645 0.40132 0.41207 0.41453 0.41729 0.42235 0.42557 0.43147 0.43334 0.43728 0.45787 0.46443 0.46501 0.47343 0.47912 0.48340 0.48572 0.48910 0.49415 0.50842 0.52779 0.53793 0.60052 0.92471 0.94276 0.94789</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.93998017D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090587 0.00000052</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="305">3.44116 2.72674 2.75681 2.87093 2.63066 2.75889 1.87102 2.79354 2.67550 2.62538 2.83294 2.63707 2.78023 2.37402 2.33405 2.36046 2.96190 2.95983 2.85167 2.08319 2.07372 2.90728 2.08603 2.65695 2.64157 2.07672 2.66217 2.72436 2.71854 2.73292 2.87716 2.64883 2.66647 2.06085 2.92319 2.08658 2.08668 2.74268 2.81392 2.91760 2.08723 2.08709 2.81788 2.68278 2.68090 2.09007 2.07717 2.08940 2.65204 2.06737 2.66583 2.06502 2.66528 2.67299 2.06925 2.06717 1.90722 1.87530 1.90580 2.03855 2.13983 2.05993 1.81887 1.79146 1.96282 1.99697 1.91227 1.97335 1.93656 1.88154 1.87518 1.86012 1.83535 2.07430 1.95290 1.85289 1.95153 1.80624 1.94629 1.94689 1.92418 2.28665 2.07215 1.92163 1.85533 1.87183 1.86310 1.93279 2.01714 1.97101 2.15484 2.15723 2.03498 2.13391 2.11429 2.03479 2.04968 2.19870 2.22835 2.12116 1.93367 2.04492 2.09449 2.14377 2.01632 2.13882 2.12804 1.83704 1.92296 1.92121 1.97283 1.97364 1.83750 2.16524 1.93568 2.18227 1.85573 1.96901 1.97074 1.90119 1.90264 1.86333 2.01242 1.97129 2.29948 2.23321 2.18735 1.86263 2.14636 1.94254 2.19416 2.04614 2.13524 2.10180 1.93694 1.83134 1.93535 1.91947 1.91985 1.91924 2.07051 2.08495 2.12773 2.08729 2.08458 2.11131 2.07962 2.07384 2.12972 2.10540 2.09602 2.08175 2.07164 2.09961 2.11193 1.75704 -0.27369 -2.52872 -1.50803 0.50365 2.67093 -1.97383 0.07006 2.28713 -0.06324 3.09291 -1.39358 2.93094 0.80402 -1.58724 2.68919 0.47990 -0.08762 3.07040 -3.13316 0.01001 -3.13525 0.00529 -3.12370 0.02018 -1.07819 3.13251 1.06110 -0.05823 -2.13830 2.07860 2.02909 -0.05099 -2.11726 -2.12800 2.07511 0.00883 -1.64563 0.34205 2.43709 2.69532 -1.60019 0.49485 0.45837 2.44605 -1.74209 0.01593 -3.10303 1.97457 -1.14439 -2.10299 1.06123 1.54279 -2.68941 -0.53146 -0.51589 1.53510 -2.59013 -2.61052 -0.55953 1.59843 0.02967 -3.12651 -3.13140 -0.00439 -0.01077 3.12926 -3.12815 0.01188 3.12169 -0.01978 -0.00380 3.13791 -0.01774 3.12903 3.12551 -0.01091 -3.12677 0.01024 0.00915 -3.13703 -3.13687 0.00244 0.01044 -3.13343 3.13319 -1.01786 1.00106 -0.00422 2.12791 -2.13636 0.00541 -3.13720 -3.14006 0.00051 -3.13940 0.00463 0.00206 -3.13709 0.00608 -2.07677 2.09170 -2.09348 2.10686 -0.00786 2.10394 0.02110 -2.09362 -0.01293 3.12739 3.12983 -0.01303 -3.13974 0.00346 0.00082 -3.13917 3.13725 -0.00590 -1.01934 2.12070 1.00777 -2.13537 3.10656 -0.03265 -0.01805 3.12592 -3.13782 0.00392 0.00145 -3.14000 3.13546 -0.00585 -0.00368 3.13820 -3.14151 0.00203 -0.00007 -3.13971 0.00250 -3.13262 -3.13938 0.00868 3.14035 -0.00322 -0.00319 3.13643 0.00087 -3.13874 3.13604 -0.00356</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">0.000131 0.000013 0.004633 0.000906</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.144880e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 11 12 13 13 14 14 15 16 17 18 18 19 19 20 20 22 22 22 23 23 24 24 24 27 28 28 29 29 29 30 30 31 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">32 12 15 12 16 13 40 15 27 17 25 21 29 26 25 27 12 13 14 35 36 15 37 16 17 38 20 18 19 21 22 23 21 39 24 41 42 25 26 26 43 44 28 30 31 45 46 47 32 48 33 49 34 34 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8209 1.4429 1.4588 1.5191 1.3921 1.4599 0.9901 1.4782 1.4156 1.3893 1.4992 1.3954 1.4712 1.2563 1.2351 1.2491 1.5674 1.5663 1.509 1.1024 1.0974 1.5385 1.1039 1.406 1.3979 1.0989 1.4087 1.4417 1.4385 1.4462 1.5225 1.4017 1.411 1.0906 1.5469 1.1042 1.1042 1.4513 1.489 1.5439 1.1045 1.1044 1.4912 1.4196 1.4187 1.106 1.0992 1.1057 1.4034 1.094 1.4107 1.0928 1.4104 1.4145 1.095 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">12 12 13 15 17 21 12 12 12 13 13 14 2 2 2 3 3 11 4 4 4 11 11 15 11 11 16 2 2 2 5 5 13 3 3 14 6 6 14 17 17 19 18 18 22 16 16 21 7 7 18 19 19 19 24 24 41 19 19 25 22 22 22 26 26 43 6 6 9 8 8 23 5 5 10 27 27 30 7 7 7 45 45 46 28 28 32 28 28 33 1 1 30 31 31 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 3 4 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">15 16 40 27 25 29 13 14 35 14 35 35 3 11 36 11 36 36 11 15 37 15 37 37 16 17 17 5 13 38 13 38 38 14 20 20 14 18 18 19 21 21 22 23 23 21 39 39 18 20 20 24 41 42 41 42 42 25 26 26 26 43 44 43 44 44 9 23 23 23 24 24 10 28 28 30 31 31 45 46 47 46 47 47 32 48 48 33 49 49 30 34 34 34 50 50 33 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">109.2774 107.4505 109.2 116.8048 122.6016 118.0233 104.2143 102.6424 112.4601 114.423 109.5583 113.0675 110.9603 107.7987 107.4416 106.5759 105.1623 118.847 111.8889 106.1662 111.8169 103.4885 111.517 111.544 110.2485 131.0183 118.7214 110.1035 106.2972 107.249 106.7421 110.7445 115.5773 112.9289 123.4619 123.6035 116.5952 122.2624 121.1422 116.588 117.4356 125.9756 127.676 121.5331 110.7905 117.1644 120.0116 122.824 115.5253 122.5455 121.9291 105.255 110.1788 110.0729 113.037 113.0796 105.283 124.0608 110.9057 125.0334 106.3255 112.819 112.9114 108.9357 109.0108 106.7588 115.2992 112.9448 131.756 127.9519 125.3259 106.7221 122.9772 111.3075 125.7078 117.237 122.3388 120.4241 110.983 104.928 110.8896 109.9778 109.9924 109.9642 118.6333 119.4561 121.9106 119.5926 119.4352 120.9721 119.1547 118.8243 122.0209 120.6307 120.0925 119.2758 118.6979 120.2985 121.0035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">15 15 15 12 12 12 16 16 16 12 12 40 40 40 27 27 27 15 15 25 25 17 17 29 29 21 21 21 13 13 13 14 14 14 35 35 35 12 12 12 14 14 14 35 35 35 12 12 13 13 35 35 4 4 4 11 11 11 37 37 37 11 11 17 17 11 11 16 16 3 3 14 14 6 6 14 14 17 17 21 21 17 17 19 19 18 18 18 23 23 23 18 18 22 22 16 16 39 39 19 19 19 41 41 41 42 42 42 19 19 26 26 19 19 25 25 22 22 43 43 44 44 5 5 10 10 27 27 31 31 27 27 30 30 28 28 48 48 28 28 49 49 1 1 30 30 31 31 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">12 12 12 15 15 15 12 12 12 16 16 13 13 13 15 15 15 27 27 17 17 25 25 21 21 29 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">3 11 36 5 13 38 2 11 36 14 20 11 15 37 2 13 38 10 28 14 18 9 23 18 20 45 46 47 2 3 36 2 3 36 2 3 36 4 15 37 4 15 37 4 15 37 16 17 16 17 16 17 2 5 38 2 5 38 2 5 38 3 20 3 20 6 18 6 18 21 39 21 39 19 21 19 21 22 23 22 23 7 20 7 20 24 41 42 24 41 42 25 26 25 26 7 18 7 18 26 43 44 26 43 44 26 43 44 6 9 6 9 8 24 8 24 8 23 8 23 8 23 30 31 30 31 32 48 32 48 33 49 33 49 1 34 1 34 34 50 34 50 33 51 33 51 32 51 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">100.651 -15.698 -144.8966 -86.3759 28.8765 153.0542 -113.0983 4.0019 131.0301 -3.616 177.2182 -79.9184 167.8599 45.9979 -90.8949 154.1343 27.5482 -5.0518 175.8907 -179.5223 0.571 -179.6234 0.3093 -178.9763 1.1546 -61.772 179.4804 60.797 -3.3294 -122.5093 119.0982 116.2707 -2.9091 -121.3016 -121.9103 118.9098 0.5173 -94.2853 19.6021 139.6344 154.4306 -91.6821 28.3503 26.2605 140.1479 -99.8198 0.9043 -177.8037 113.129 -65.579 -120.5004 60.7915 88.3788 -154.111 -30.466 -29.5713 87.9389 -148.4161 -149.5852 -32.075 91.57 1.7006 -179.1349 -179.4108 -0.2464 -0.614 179.2938 -179.2319 0.676 178.8589 -1.1402 -0.2187 179.7822 -1.0173 179.2783 179.0801 -0.6243 -179.1462 0.5873 0.5296 -179.7369 -179.7267 0.1433 0.5999 -179.5301 179.527 -58.3072 57.3686 -0.23 121.9358 -122.3884 0.3135 -179.7456 -179.9121 0.0288 -179.8776 0.2616 0.1215 -179.7394 0.3302 -119.0165 119.8221 -119.9685 120.6849 -0.4766 120.5232 1.1766 -119.9849 -0.7471 179.1713 179.3203 -0.7613 -179.91 0.1867 0.0302 -179.8731 179.7738 -0.3197 -58.3745 121.5321 57.7695 -122.3239 177.9872 -1.8788 -1.0391 179.095 -179.7828 0.2297 0.0858 -179.9017 179.6531 -0.3251 -0.2087 179.8131 -180.0037 0.1098 -0.0166 -179.903 0.1393 -179.4923 -179.8828 0.4855 179.9353 -0.1783 -0.1779 179.7085 0.0504 -179.8352 179.685</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.7210"
                                 y3="-4.0378"
                                 z3="1.1494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4039"
                                 y3="3.0122"
                                 z3="-0.4608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.9990"
                                 y3="2.2978"
                                 z3="-2.2519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.7984"
                                 y3="4.2725"
                                 z3="1.7616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.1731"
                                 y3="1.0702"
                                 z3="0.8486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="2.1947" y3="1.3827" z3="1.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.7369"
                                 y3="-1.5873"
                                 z3="-2.7658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.3569"
                                 y3="-1.5037"
                                 z3="2.2469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="3.7447" y3="0.9760" z3="2.7257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.3591"
                                 y3="1.1039"
                                 z3="0.1277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.0192"
                                 y3="3.0392"
                                 z3="-0.1364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1592"
                                 y3="3.2215"
                                 z3="-1.1502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.7329"
                                 y3="2.9635"
                                 z3="1.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5738"
                                 y3="1.7788"
                                 z3="-0.6450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1347"
                                 y3="2.4921"
                                 z3="0.8471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.0170"
                                 y3="1.4339"
                                 z3="-1.8474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.5906"
                                 y3="0.9920"
                                 z3="-0.1336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.0090"
                                 y3="-0.1565"
                                 z3="-0.8186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0786"
                                 y3="-0.9436"
                                 z3="-0.2234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.3688"
                                 y3="0.3129"
                                 z3="-2.5604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.3881"
                                 y3="-0.4890"
                                 z3="-2.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6484"
                                 y3="-2.1965"
                                 z3="-0.8027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.6209"
                                 y3="-0.5504"
                                 z3="0.9298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.7250"
                                 y3="-2.6173"
                                 z3="0.1962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.2205"
                                 y3="0.6446"
                                 z3="1.6702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.6528"
                                 y3="-1.5473"
                                 z3="1.2497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.3506"
                                 y3="0.5041"
                                 z3="0.4661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.2610"
                                 y3="-0.9773"
                                 z3="0.5120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.0266"
                                 y3="-1.8073"
                                 z3="-3.9819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.4013"
                                 y3="-1.7069"
                                 z3="0.7790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.0400"
                                 y3="-1.5782"
                                 z3="0.2843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.3168"
                                 y3="-3.0986"
                                 z3="0.8203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.9554"
                                 y3="-2.9698"
                                 z3="0.3255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.0937"
                                 y3="-3.7300"
                                 z3="0.5933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.7100"
                                 y3="3.8535"
                                 z3="-0.2096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1772"
                                 y3="4.2386"
                                 z3="-1.5570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.2443"
                                 y3="2.3087"
                                 z3="1.9274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.8835"
                                 y3="2.8816"
                                 z3="1.5465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.1594"
                                 y3="0.1349"
                                 z3="-3.4886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.1136"
                                 y3="4.5548"
                                 z3="1.9474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.8932"
                                 y3="-2.9848"
                                 z3="-0.8924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.0994"
                                 y3="-2.0237"
                                 z3="-1.7858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.7174"
                                 y3="-2.6245"
                                 z3="-0.2635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.5029"
                                 y3="-3.5932"
                                 z3="0.6371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.0378"
                                 y3="-1.9977"
                                 z3="-3.8055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.4339"
                                 y3="-2.7228"
                                 z3="-4.4246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.2038"
                                 y3="-1.0078"
                                 z3="-4.7099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.3526"
                                 y3="-1.2128"
                                 z3="0.9584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.1417"
                                 y3="-1.0113"
                                 z3="0.0651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.0034"
                                 y3="-3.4612"
                                 z3="0.1463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.0129"
                                 y3="-4.8137"
                                 z3="0.6214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 17 Cl 1 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">467.7043999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H17ClO9/c1-30-13-8-14-17(20-16(13)11-5-6-12(26)15(11)22(29)32-20)18-19(27)24(34-23(18)31-14)33-21(28)9-3-2-4-10(25)7-9/h2-4,7-8,18-19,23-24,27H,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,31,34,22,24,30,20,28,32,19,26,21,16,23,18,14,11,13,17,27,25,12,15,1,8,4,10,9,7,3,6,5,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,26.1,28.1,29.1/rA:51ClOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3s11;s4s11;s11;s2s5s13;s3s14;s6s14;s17;s18;s16;s7s18s20;s19;s19;s22;s6s9s23;s8s23s24;s5s10;s27;s7;s28;s28;s1s30;s31;s32s33;s11;s12;s13;s15;s20;s4;s22;s22;s24;s24;s29;s29;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1384777 0.0847620 0.0687251</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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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.664622"
                                 y3="-1.67065"
                                 z3="0.836126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.291312"
                                 y3="-1.597364"
                                 z3="0.180501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.659319"
                                 y3="-3.053277"
                                 z3="0.595544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.317304"
                                 y3="-2.988832"
                                 z3="-0.050047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.503366"
                                 y3="-3.731465"
                                 z3="0.156116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.723849"
                                 y3="3.91424"
                                 z3="-0.115648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.164975"
                                 y3="4.260393"
                                 z3="-1.745493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.257707"
                                 y3="2.118544"
                                 z3="1.830094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.930978"
                                 y3="2.956408"
                                 z3="1.526252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.247404"
                                 y3="-0.087534"
                                 z3="-3.43308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.112592"
                                 y3="4.347093"
                                 z3="2.387899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.14396"
                                 y3="-2.972004"
                                 z3="-0.830063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.240804"
                                 y3="-2.019251"
                                 z3="-1.815178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.028487"
                                 y3="-2.448438"
                                 z3="-0.259759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.923833"
                                 y3="-3.419319"
                                 z3="0.730368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.070411"
                                 y3="-2.385484"
                                 z3="-3.682559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.651767"
                                 y3="-3.105232"
                                 z3="-4.176001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.237477"
                                 y3="-1.420613"
                                 z3="-4.677051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.561902"
                                 y3="-1.146678"
                                 z3="1.178451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.378635"
                                 y3="-1.017897"
                                 z3="0.02121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.412906"
                                 y3="-3.506652"
                                 z3="-0.386147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.529662"
                                 y3="-4.811069"
                                 z3="-0.018199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 17 Cl 1 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">467.7043999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H17ClO9/c1-30-13-8-14-17(20-16(13)11-5-6-12(26)15(11)22(29)32-20)18-19(27)24(34-23(18)31-14)33-21(28)9-3-2-4-10(25)7-9/h2-4,7-8,18-19,23-24,27H,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,31,34,22,24,30,20,28,32,19,26,21,16,23,18,14,11,13,17,27,25,12,15,1,8,4,10,9,7,3,6,5,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,26.1,28.1,29.1/rA:51ClOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3s11;s4s11;s11;s2s5s13;s3s14;s6s14;s17;s18;s16;s7s18s20;s19;s19;s22;s6s9s23;s8s23s24;s5s10;s27;s7;s28;s28;s1s30;s31;s32s33;s11;s12;s13;s15;s20;s4;s22;s22;s24;s24;s29;s29;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1395013 0.0763598 0.0627206</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= 367 367 367 367 367 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 29403 NPrTT= 152289 LenC2= 23538 LenP2D= 70889.</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= 382 RedAO= T EigKep= 1.74D-04 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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= 365 365 365 365 365 MxSgAt= 51 MxSgA2= 51.</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">-2059.11194615480</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.29941539022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.812530764583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.18353638352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.884120993304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.63859455394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.455058170420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.65010871780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011514163862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.71794049174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067831773932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72122095296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003280461220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72179709130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000576138340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72189787961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100788317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72192166217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023782558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72270052967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000778867497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72272266617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022136497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72270675982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015906344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72272556392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018804097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72272637470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000810785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72272638573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72272638731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72272638743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.72272638751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-2059.72272639</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.053962344995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.240308834050e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.504479417051e+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">IVT=      461008 IEndB=      461008 NGot=   939524096 MDV=   939226035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939226035 LenY=   939079670</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.04641249e-01 -1.09362369e+00 -2.97297548e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">17 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036098558 -0.024272024 0.008674668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009165278 0.007145838 -0.009098183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006763516 0.000435736 -0.012370993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023219096 0.018986957 0.007404524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029636188 -0.008304177 0.008147932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025522624 0.020167786 -0.011780087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025707811 -0.019648583 0.014144143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037350941 -0.003516066 0.046600619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001258801 0.022943569 0.026132149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034525994 0.026819669 -0.004695844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006620110 -0.007993571 -0.012587788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010802658 0.044865125 0.000699220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013578597 -0.011459398 0.013387458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011814897 0.003020226 0.018321219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005206844 0.025844964 0.012264773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010506929 -0.020019102 -0.003848178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000773714 0.008707961 0.009655434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025464570 -0.028767392 0.003843214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046174853 0.008234513 -0.053560936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013231315 0.010756338 -0.006733556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024359136 0.013914921 -0.019256075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006557041 -0.011606847 -0.004046339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010810949 0.000855401 0.015702816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006999159 0.000411768 -0.008779666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026843269 -0.038624798 -0.005506966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002774707 0.010479761 0.007503552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005666951 -0.039371321 -0.000335806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006309121 0.030659559 0.000371486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000275599 -0.019020300 -0.020486474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022778573 -0.008462757 0.003756527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025241265 -0.013731279 -0.004244965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022878946 0.016914768 -0.005606699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007498274 -0.002642179 -0.002670150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004242612 -0.015843168 -0.000027821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001328285 0.005901932 0.005877560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006065573 0.000392992 -0.007240326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002484735 -0.011501888 -0.000516650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005065991 0.003598412 -0.000827218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391319 -0.004554459 -0.003916099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012458861 0.007693614 0.005915464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005865283 0.000042486 -0.006962854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005417949 0.000666533 -0.007358940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006556979 -0.003473848 0.001606712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004252786 -0.005420464 0.003432645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007522645 0.004295987 -0.000039219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004838114 -0.004504130 0.001601640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003681910 0.007124160 -0.002676768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003573301 0.004182396 -0.000341402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002178827 0.007093638 0.000440581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580848 -0.003810799 -0.000815187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001958473 -0.005608464 0.000846853</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053560936</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015513388</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">-2059.78588910236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78586755731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021545048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78587209911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004541797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78646478852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000592689406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78648114571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016357198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78646833954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012806172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78648243477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014095224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78648309150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000656733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78648309208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78648309294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78648309296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78648309298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-2059.78648309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.051283415962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.220523711173e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.407461861905e+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">IVT=      461008 IEndB=      461008 NGot=   939524096 MDV=   939226035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939226035 LenY=   939079670</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">Fock matrices will be formed incrementally for  20 cycles.</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="382">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382</array>
                     <array dataType="xsd:string" dictRef="x:label" size="382">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="382">-100.717416 -18.838412 -18.834902 -18.827901 -18.826974 -18.812578 -18.788767 -18.782159 -18.775580 -18.753858 -10.052179 -10.046468 -10.036583 -10.029701 -10.018119 -10.013565 -10.005647 -9.994349 -9.991091 -9.989190 -9.986689 -9.974228 -9.959525 -9.958220 -9.955153 -9.946937 -9.945369 -9.943460 -9.943391 -9.942839 -9.941693 -9.939955 -9.930558 -9.917551 -9.196409 -7.022281 -7.008421 -7.007991 -1.042170 -1.024671 -1.020468 -1.014895 -0.986002 -0.966824 -0.958314 -0.950128 -0.947729 -0.831984 -0.826684 -0.807876 -0.784200 -0.770202 -0.735632 -0.730262 -0.716760 -0.709243 -0.705148 -0.691162 -0.673347 -0.648882 -0.627045 -0.616439 -0.593222 -0.589020 -0.574954 -0.572349 -0.563896 -0.549407 -0.537898 -0.526177 -0.514290 -0.501433 -0.495269 -0.479424 -0.476002 -0.472140 -0.462652 -0.461029 -0.455956 -0.445519 -0.444981 -0.438494 -0.431651 -0.425156 -0.422674 -0.418895 -0.416191 -0.408789 -0.407654 -0.406650 -0.398052 -0.392989 -0.391700 -0.386562 -0.377768 -0.369963 -0.366803 -0.365271 -0.355032 -0.354478 -0.350565 -0.349114 -0.345501 -0.342715 -0.338503 -0.333978 -0.329801 -0.323712 -0.321770 -0.320247 -0.307534 -0.303846 -0.290353 -0.286813 -0.282888 -0.272868 -0.264253 -0.262358 -0.254193 -0.250050 -0.248986 -0.242560 -0.233447 -0.219197 -0.201715 -0.122031 -0.111206 -0.077866 -0.068966 -0.059851 -0.041513 -0.030163 -0.021300 -0.000284 0.006092 0.020408 0.031378 0.040602 0.049119 0.050666 0.060585 0.071365 0.072740 0.075681 0.080155 0.082054 0.085429 0.086376 0.098359 0.101858 0.108313 0.109408 0.115035 0.121799 0.123082 0.127760 0.132035 0.133264 0.135458 0.136816 0.145130 0.146830 0.148493 0.162148 0.165341 0.174141 0.177355 0.184470 0.186981 0.193698 0.194463 0.198326 0.204006 0.207200 0.210477 0.213905 0.217317 0.229359 0.230234 0.233539 0.235611 0.244724 0.246987 0.252525 0.253366 0.254995 0.261906 0.263517 0.269246 0.270035 0.272235 0.280274 0.286496 0.290887 0.296853 0.304350 0.305881 0.307780 0.309371 0.313431 0.317767 0.324231 0.330347 0.335197 0.336120 0.341305 0.344223 0.344709 0.349464 0.355216 0.359265 0.362992 0.366850 0.373010 0.374155 0.378557 0.381942 0.382823 0.384972 0.390644 0.395643 0.397726 0.402201 0.404598 0.411640 0.412839 0.418623 0.421891 0.429466 0.438509 0.444223 0.447894 0.453348 0.460235 0.472730 0.480339 0.482041 0.490882 0.493848 0.498349 0.506233 0.512480 0.519201 0.522789 0.528180 0.538731 0.545394 0.555822 0.568652 0.573852 0.575234 0.581943 0.587799 0.593795 0.604482 0.610166 0.618409 0.624232 0.635124 0.646134 0.661874 0.666065 0.677573 0.680545 0.702597 0.721567 0.728344 0.739227 0.746506 0.748342 0.758193 0.763968 0.771739 0.776740 0.782327 0.791999 0.798327 0.805872 0.815006 0.830762 0.834196 0.850180 0.857974 0.865982 0.873078 0.877553 0.882562 0.885367 0.901741 0.912730 0.916884 0.923963 0.935250 0.943392 0.953651 0.973604 0.978204 0.986200 0.995719 1.006166 1.009173 1.010949 1.017879 1.028759 1.037885 1.044199 1.053242 1.063052 1.067820 1.077938 1.079216 1.090220 1.098226 1.106802 1.135178 1.148033 1.153040 1.169241 1.170868 1.173873 1.184701 1.191823 1.213912 1.230241 1.238680 1.269035 1.277273 1.284624 1.289907 1.327100 1.379417 1.384898 1.448576 1.465078 1.492909 1.635262 1.668021 1.687706 1.707286 1.720069 1.736454 1.798236 1.844876 1.860359 5.861427 5.893529 5.895603 8.797472 22.241162 22.260694 22.432392 22.451045 22.459966 22.482939 22.502656 22.512732 22.522065 22.532232 22.569565 22.574365 22.578689 22.587832 22.604218 22.633054 22.642178 22.663319 22.666388 22.683030 22.712660 22.750107 22.760100 22.805253 41.476354 41.492251 41.505094 41.520309 41.532900 41.540533 41.547908 41.551317 41.564098 217.699817</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="382">137.016876 29.116035 29.114917 29.115394 29.114846 29.115471 29.117896 29.116785 29.116252 29.116800 15.956090 15.955731 15.959610 15.958861 15.955633 15.953443 15.953071 15.955526 15.958250 15.956287 15.958030 15.953475 15.951815 15.955082 15.953587 15.955019 15.950307 15.952553 15.953521 15.955572 15.951038 15.954185 15.956002 15.955489 21.398118 20.478956 20.497605 20.497741 2.336783 2.496781 2.462114 2.542100 2.570416 2.730234 2.586915 2.655302 2.836283 1.814996 1.678883 1.591895 2.295130 1.675529 1.744635 1.729139 1.789935 1.687558 1.741058 2.045683 1.732366 1.741200 1.774939 1.731604 1.644624 1.752933 1.691753 1.655543 1.626715 1.610212 1.546669 1.713349 1.359954 1.454338 1.649362 1.608497 1.518479 1.710925 1.801029 1.564823 1.169149 1.598833 1.042092 1.631546 1.570167 1.572745 1.553314 1.623757 1.593845 1.707890 1.626074 1.712833 1.660975 1.798337 1.638028 1.590525 1.416941 1.755007 1.375582 1.405084 1.588406 1.588453 1.779488 1.976925 1.684142 1.676342 2.122956 2.042251 2.312876 1.585747 2.131612 2.166320 1.774237 2.106055 2.327596 1.816340 2.401857 2.489504 2.014934 1.308745 2.347732 2.371452 2.435051 1.755724 1.816772 1.843859 2.381061 1.855942 1.798787 1.993235 1.503498 1.889129 1.869814 2.685679 1.968071 2.069407 1.915337 2.390320 2.317270 2.244404 1.624021 1.892713 1.894738 1.695671 1.689118 1.685457 1.824720 1.757659 1.639150 1.687908 1.685922 1.366164 1.762118 1.893936 1.468494 1.591656 1.816242 1.611908 1.675372 1.694467 1.643472 1.788509 1.595820 1.772510 1.724532 2.296300 1.294010 1.566556 1.882675 1.964406 2.453986 1.629082 1.618056 1.726600 1.843495 1.561091 1.867931 1.572752 1.364863 1.580238 1.724552 1.976711 1.613149 1.609293 1.436710 1.590508 1.655876 1.867660 1.642373 1.545006 1.466451 1.414492 1.554824 2.016751 1.787803 1.599513 1.779022 1.869055 1.639945 1.747295 2.226214 1.929061 1.777439 2.017216 1.657047 1.686800 1.705158 1.661788 1.972956 2.000753 1.825244 2.056053 1.966900 1.584920 1.975594 2.357869 2.081256 1.729133 1.977686 1.822115 1.948136 2.091290 1.951842 2.028029 2.172989 1.736264 2.094311 1.761704 2.271970 2.160096 1.742334 2.373329 1.847343 1.934758 1.806978 2.176016 2.628133 2.192756 1.811241 2.112022 1.992938 1.893474 2.200972 2.159322 2.180815 2.625064 2.113412 2.185070 2.505732 3.005569 1.997867 2.330909 2.244362 2.874990 2.393069 2.645098 2.449523 2.293102 2.500770 2.196570 2.541316 2.423585 2.744757 2.542125 3.165414 2.712156 2.558008 2.509786 2.426814 2.600559 2.726926 2.566789 2.571960 2.569447 2.643178 2.502940 2.614711 2.582662 2.638459 2.563870 2.761788 2.751986 2.940696 2.712276 2.613297 2.723130 2.766149 2.742408 2.801776 2.804409 2.757339 2.903113 2.790889 2.910803 2.866877 2.969147 2.888393 2.856209 2.905295 2.836654 2.893074 2.760735 2.907994 2.747939 2.937381 2.768962 2.975039 2.887344 2.974939 2.794228 2.666267 3.044248 3.108853 2.959408 2.969516 3.054421 2.977535 2.826048 2.888780 2.850501 3.013671 2.920114 3.049534 2.847194 3.180900 3.035006 3.130573 3.073553 3.223500 3.017094 2.909948 3.063941 3.050464 3.381278 3.221648 3.088245 3.015583 5.110037 5.067941 5.108952 5.168753 5.286728 5.297693 5.430500 5.308861 5.318419 16.518353 16.515456 16.579197 34.862658 57.408982 57.409856 57.402665 57.408517 57.409340 57.392679 57.406708 57.405951 57.403752 57.413060 57.409872 57.405872 57.403028 57.396539 57.402646 57.392465 57.391055 57.388825 57.390265 57.394931 57.400691 57.384202 57.398600 57.391224 105.847392 105.846197 105.847806 105.842168 105.842908 105.839643 105.843548 105.843062 105.840143 561.925692</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.051283415962D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17530S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T06:20:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                            dataType="xsd:double"
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                         units="nonsi:debye">0.2840149 -1.5751591 -3.2720012</array>
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                        y3="-1.74302376"
                        z3="-2.65288163"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.76313815"
                        y3="-1.20795439"
                        z3="2.25423396"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.91247578"
                        y3="1.30217395"
                        z3="2.63565322"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.50632021"
                        y3="1.17225873"
                        z3="1.27365828"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.01456377"
                        y3="3.07148254"
                        z3="-0.15930877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15018991"
                        y3="3.32125378"
                        z3="-1.17803763"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.7081703"
                        y3="2.92233226"
                        z3="1.22219407"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.63919057"
                        y3="1.79923161"
                        z3="-0.67724875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.15958443"
                        y3="2.59119769"
                        z3="0.83398041"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.02852316"
                        y3="1.36611278"
                        z3="-1.8363075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.69874485"
                        y3="1.03122885"
                        z3="-0.18578601"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.11752412"
                        y3="-0.17567182"
                        z3="-0.85397622"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.23113088"
                        y3="-0.87875199"
                        z3="-0.27527189"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.31322939"
                        y3="0.19545592"
                        z3="-2.54149521"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.39072987"
                        y3="-0.56624729"
                        z3="-2.04171789"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.88736605"
                        y3="-2.15724742"
                        z3="-0.77817951"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.86573887"
                        y3="-0.41741856"
                        z3="0.88630157"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.03347085"
                        y3="-2.44618373"
                        z3="0.21969812"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.47159097"
                        y3="0.77880913"
                        z3="1.60743706"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.98713731"
                        y3="-1.31775207"
                        z3="1.27240107"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.50559881"
                        y3="0.52702545"
                        z3="0.89602964"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.46629031"
                        y3="-0.93900198"
                        z3="0.62618538"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.13919069"
                        y3="-2.17939802"
                        z3="-3.87886184"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.66462188"
                        y3="-1.67065021"
                        z3="0.83612636"/>
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                        id="a31"
                        x3="-2.29131203"
                        y3="-1.59736446"
                        z3="0.18050116"/>
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                        id="a32"
                        x3="-4.65931928"
                        y3="-3.05327742"
                        z3="0.59554359"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.31730445"
                        y3="-2.98883229"
                        z3="-0.05004667"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.50336626"
                        y3="-3.73146495"
                        z3="0.15611641"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.72384948"
                        y3="3.91423951"
                        z3="-0.11564761"/>
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                        id="a36"
                        x3="-1.16497492"
                        y3="4.26039303"
                        z3="-1.74549294"/>
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                        id="a37"
                        x3="-0.25770655"
                        y3="2.11854372"
                        z3="1.83009404"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.93097801"
                        y3="2.95640816"
                        z3="1.52625157"/>
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                        id="a39"
                        x3="-0.24740425"
                        y3="-0.0875341"
                        z3="-3.43307951"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.11259232"
                        y3="4.34709337"
                        z3="2.38789876"/>
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                        id="a41"
                        x3="3.14396007"
                        y3="-2.97200406"
                        z3="-0.83006322"/>
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                        id="a42"
                        x3="4.24080439"
                        y3="-2.01925098"
                        z3="-1.81517828"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.02848707"
                        y3="-2.44843803"
                        z3="-0.25975894"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.92383261"
                        y3="-3.4193195"
                        z3="0.73036758"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.07041127"
                        y3="-2.38548386"
                        z3="-3.6825595"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.65176687"
                        y3="-3.10523215"
                        z3="-4.17600117"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.2374769"
                        y3="-1.42061268"
                        z3="-4.67705098"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.56190159"
                        y3="-1.14667786"
                        z3="1.17845124"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.37863526"
                        y3="-1.01789746"
                        z3="0.02121009"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.41290628"
                        y3="-3.50665177"
                        z3="-0.38614659"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.52966156"
                        y3="-4.81106861"
                        z3="-0.01819943"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">467.7043999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H17ClO9/c1-30-13-8-14-17(20-16(13)11-5-6-12(26)15(11)22(29)32-20)18-19(27)24(34-23(18)31-14)33-21(28)9-3-2-4-10(25)7-9/h2-4,7-8,18-19,23-24,27H,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,31,34,22,24,30,20,28,32,19,26,21,16,23,18,14,11,13,17,27,25,12,15,1,8,4,10,9,7,3,6,5,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,26.1,28.1,29.1/rA:51ClOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3s11;s4s11;s11;s2s5s13;s3s14;s6s14;s17;s18;s16;s7s18s20;s19;s19;s22;s6s9s23;s8s23s24;s5s10;s27;s7;s28;s28;s1s30;s31;s32s33;s11;s12;s13;s15;s20;s4;s22;s22;s24;s24;s29;s29;s29;s30;s31;s33;s34;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149052</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H17ClO9)]</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="-6.18853"
                        y3="-4.00562"
                        z3="0.86033"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.39546"
                        y3="3.23353"
                        z3="-0.45441"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.0521"
                        y3="2.22551"
                        z3="-2.22567"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.76027"
                        y3="4.18765"
                        z3="1.94861"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.23753"
                        y3="1.12197"
                        z3="0.69106"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.31626"
                        y3="1.49113"
                        z3="0.97064"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.82539"
                        y3="-1.74302"
                        z3="-2.65288"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.76314"
                        y3="-1.20795"
                        z3="2.25423"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.91248"
                        y3="1.30217"
                        z3="2.63565"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.50632"
                        y3="1.17226"
                        z3="1.27366"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.01456"
                        y3="3.07148"
                        z3="-0.15931"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15019"
                        y3="3.32125"
                        z3="-1.17804"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.70817"
                        y3="2.92233"
                        z3="1.22219"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.63919"
                        y3="1.79923"
                        z3="-0.67725"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.15958"
                        y3="2.5912"
                        z3="0.83398"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.02852"
                        y3="1.36611"
                        z3="-1.83631"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.69875"
                        y3="1.03123"
                        z3="-0.18579"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.11752"
                        y3="-0.17567"
                        z3="-0.85398"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.23113"
                        y3="-0.87875"
                        z3="-0.27527"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.31323"
                        y3="0.19546"
                        z3="-2.5415"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.39073"
                        y3="-0.56625"
                        z3="-2.04172"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.88737"
                        y3="-2.15725"
                        z3="-0.77818"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.86574"
                        y3="-0.41742"
                        z3="0.8863"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.03347"
                        y3="-2.44618"
                        z3="0.2197"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.47159"
                        y3="0.77881"
                        z3="1.60744"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.98714"
                        y3="-1.31775"
                        z3="1.2724"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.5056"
                        y3="0.52703"
                        z3="0.89603"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.46629"
                        y3="-0.9390"
                        z3="0.62619"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.13919"
                        y3="-2.1794"
                        z3="-3.87886"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.66462"
                        y3="-1.67065"
                        z3="0.83613"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.29131"
                        y3="-1.59736"
                        z3="0.1805"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.65932"
                        y3="-3.05328"
                        z3="0.59554"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.3173"
                        y3="-2.98883"
                        z3="-0.05005"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.50337"
                        y3="-3.73147"
                        z3="0.15612"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.72385"
                        y3="3.91424"
                        z3="-0.11565"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.16498"
                        y3="4.26039"
                        z3="-1.74549"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.25771"
                        y3="2.11854"
                        z3="1.83009"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.93098"
                        y3="2.95641"
                        z3="1.52625"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.2474"
                        y3="-0.08753"
                        z3="-3.43308"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.11259"
                        y3="4.34709"
                        z3="2.3879"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.14396"
                        y3="-2.9720"
                        z3="-0.83006"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.2408"
                        y3="-2.01925"
                        z3="-1.81518"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.02849"
                        y3="-2.44844"
                        z3="-0.25976"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.92383"
                        y3="-3.41932"
                        z3="0.73037"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.07041"
                        y3="-2.38548"
                        z3="-3.68256"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.65177"
                        y3="-3.10523"
                        z3="-4.1760"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.23748"
                        y3="-1.42061"
                        z3="-4.67705"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.5619"
                        y3="-1.14668"
                        z3="1.17845"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.37864"
                        y3="-1.0179"
                        z3="0.02121"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.41291"
                        y3="-3.50665"
                        z3="-0.38615"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.52966"
                        y3="-4.81107"
                        z3="-0.0182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
               </bondArray>
               <formula concise="C 24 H 17 Cl 1 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">467.7043999999997</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/C24H17ClO9/c1-30-13-8-14-17(20-16(13)11-5-6-12(26)15(11)22(29)32-20)18-19(27)24(34-23(18)31-14)33-21(28)9-3-2-4-10(25)7-9/h2-4,7-8,18-19,23-24,27H,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,31,34,22,24,30,20,28,32,19,26,21,16,23,18,14,11,13,17,27,25,12,15,1,8,4,10,9,7,3,6,5,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,26.1,28.1,29.1/rA:51ClOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3s11;s4s11;s11;s2s5s13;s3s14;s6s14;s17;s18;s16;s7s18s20;s19;s19;s22;s6s9s23;s8s23s24;s5s10;s27;s7;s28;s28;s1s30;s31;s32s33;s11;s12;s13;s15;s20;s4;s22;s22;s24;s24;s29;s29;s29;s30;s31;s33;s34;/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-20212.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=000149052-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">000149052</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">35 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000210 0.000070 0.075157 0.023990</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">-1.426206e-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">3686.7053792211</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">896</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">125</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H17ClO9</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="6.522509"
                                 y3="-2.804542"
                                 z3="-1.064434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.604889"
                                 y3="3.52738"
                                 z3="0.995933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.395398"
                                 y3="2.098429"
                                 z3="2.562243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.102436"
                                 y3="4.531448"
                                 z3="-1.335493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.809363"
                                 y3="1.588332"
                                 z3="-0.416156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.737665"
                                 y3="1.289409"
                                 z3="-0.848172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.829563"
                                 y3="-2.285197"
                                 z3="2.349977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.684068"
                                 y3="-1.710389"
                                 z3="-2.618355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.24387"
                                 y3="1.081806"
                                 z3="-2.592914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.05509"
                                 y3="2.062821"
                                 z3="-0.886188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.741668"
                                 y3="3.038825"
                                 z3="0.575785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.344447"
                                 y3="3.326029"
                                 z3="1.668814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.028333"
                                 y3="3.187675"
                                 z3="-0.779974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.170019"
                                 y3="1.628344"
                                 z3="0.898436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.504115"
                                 y3="3.03405"
                                 z3="-0.373242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.470231"
                                 y3="1.152034"
                                 z3="2.021055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.083144"
                                 y3="0.779534"
                                 z3="0.266182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.322178"
                                 y3="-0.555451"
                                 z3="0.755202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.296819"
                                 y3="-1.337342"
                                 z3="0.042418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.639824"
                                 y3="-0.140594"
                                 z3="2.55479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.571461"
                                 y3="-0.984877"
                                 z3="1.914309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.755029"
                                 y3="-2.756775"
                                 z3="0.347972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.968314"
                                 y3="-0.827998"
                                 z3="-1.077615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.817055"
                                 y3="-3.082252"
                                 z3="-0.728581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.750648"
                                 y3="0.499822"
                                 z3="-1.621551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.924138"
                                 y3="-1.829901"
                                 z3="-1.625152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.159924"
                                 y3="1.227378"
                                 z3="-0.639037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.345884"
                                 y3="-0.250095"
                                 z3="-0.560992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.11261"
                                 y3="-2.770784"
                                 z3="3.539306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.649277"
                                 y3="-0.754921"
                                 z3="-0.809387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.279136"
                                 y3="-1.134162"
                                 z3="-0.255831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.856353"
                                 y3="-2.14162"
                                 z3="-0.748155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.518741"
                                 y3="-2.523386"
                                 z3="-0.204282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.811664"
                                 y3="-3.041352"
                                 z3="-0.450884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.573742"
                                 y3="3.761175"
                                 z3="0.60885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.197374"
                                 y3="4.172216"
                                 z3="2.351854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.275074"
                                 y3="2.412663"
                                 z3="-1.505119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.224569"
                                 y3="3.602116"
                                 z3="-0.97815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.063034"
                                 y3="-0.450653"
                                 z3="3.426853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.978779"
                                 y3="4.612402"
                                 z3="-1.789103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.893883"
                                 y3="-3.447577"
                                 z3="0.328152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.150475"
                                 y3="-2.814044"
                                 z3="1.377375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.810428"
                                 y3="-3.300815"
                                 z3="-0.298021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.543147"
                                 y3="-3.950234"
                                 z3="-1.354182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.020323"
                                 y3="-2.782665"
                                 z3="3.365912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.479705"
                                 y3="-3.795465"
                                 z3="3.692489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.348373"
                                 y3="-2.149275"
                                 z3="4.422857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.460608"
                                 y3="-0.058766"
                                 z3="-1.041669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.282951"
                                 y3="-0.727831"
                                 z3="-0.064403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.699561"
                                 y3="-3.213778"
                                 z3="0.022304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.003726"
                                 y3="-4.117667"
                                 z3="-0.415135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 17 Cl 1 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">467.7043999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H17ClO9/c1-30-13-8-14-17(20-16(13)11-5-6-12(26)15(11)22(29)32-20)18-19(27)24(34-23(18)31-14)33-21(28)9-3-2-4-10(25)7-9/h2-4,7-8,18-19,23-24,27H,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,31,34,22,24,30,20,28,32,19,26,21,16,23,18,14,11,13,17,27,25,12,15,1,8,4,10,9,7,3,6,5,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,26.1,28.1,29.1/rA:51ClOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3s11;s4s11;s11;s2s5s13;s3s14;s6s14;s17;s18;s16;s7s18s20;s19;s19;s22;s6s9s23;s8s23s24;s5s10;s27;s7;s28;s28;s1s30;s31;s32s33;s11;s12;s13;s15;s20;s4;s22;s22;s24;s24;s29;s29;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1395013 0.0763598 0.0627206</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= 29403 NPrTT= 152289 LenC2= 23538 LenP2D= 70889.</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= 382 RedAO= T EigKep= 1.74D-04 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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= 365 365 365 365 365 MxSgAt= 51 MxSgA2= 51.</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">-2059.22040984537</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2058.33685488205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.883554963315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.23350611075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.896651228693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.68580123875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.452295128001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.69984842882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014047190070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78019953371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080351104897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78501165032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004812116604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78616630850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001154658179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78632832661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162018108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78637321717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044890565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78648894061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115723436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78650833015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019389545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78649946702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008863126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78650988841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010421389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78651027234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78651028743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78651028820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78651028836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78651028839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2059.78651028830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000097</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">-2059.78651029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.051283249719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.220523716597e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.407462026738e+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">IVT=      461632 IEndB=      461632 NGot=   939524096 MDV=   939225411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939225411 LenY=   939079046</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">Fock matrices will be formed incrementally for  20 cycles.</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 939523200 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 8.19D+02 1.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 2.56D+02 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 1.33D+00 1.74D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 1.74D-03 2.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 4.27D-07 3.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 4.80D-11 5.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 1.44D-14 1.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 779 with 156 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 313.66 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">352.019 26.093 341.330 54.489 -15.329 247.626</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">653.677 75.876 657.778 186.585 -48.721 550.792</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">PT15046.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T07:24:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-100.71741 -18.83841 -18.83489 -18.82790 -18.82700 -18.81261 -18.78878 -18.78215 -18.77557 -18.75385 -10.05218 -10.04646 -10.03659 -10.02971 -10.01811 -10.01357 -10.00564 -9.99435 -9.99110 -9.98919 -9.98669 -9.97423 -9.95952 -9.95821 -9.95515 -9.94693 -9.94537 -9.94346 -9.94338 -9.94283 -9.94169 -9.93995 -9.93056 -9.91755 -9.19640 -7.02227 -7.00841 -7.00798 -1.04218 -1.02466 -1.02047 -1.01490 -0.98601 -0.96682 -0.95832 -0.95013 -0.94774 -0.83198 -0.82668 -0.80787 -0.78420 -0.77020 -0.73563 -0.73026 -0.71676 -0.70925 -0.70515 -0.69116 -0.67334 -0.64888 -0.62705 -0.61643 -0.59322 -0.58902 -0.57495 -0.57235 -0.56390 -0.54941 -0.53790 -0.52617 -0.51429 -0.50143 -0.49527 -0.47942 -0.47600 -0.47214 -0.46266 -0.46103 -0.45596 -0.44552 -0.44498 -0.43850 -0.43165 -0.42515 -0.42267 -0.41889 -0.41619 -0.40879 -0.40766 -0.40665 -0.39805 -0.39298 -0.39170 -0.38656 -0.37777 -0.36996 -0.36680 -0.36527 -0.35503 -0.35448 -0.35056 -0.34911 -0.34550 -0.34271 -0.33851 -0.33398 -0.32980 -0.32371 -0.32177 -0.32025 -0.30753 -0.30385 -0.29037 -0.28681 -0.28289 -0.27288 -0.26426 -0.26236 -0.25420 -0.25005 -0.24898 -0.24256 -0.23344 -0.21919 -0.20171</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="257">-0.12203 -0.11120 -0.07785 -0.06897 -0.05984 -0.04151 -0.03016 -0.02130 -0.00028 0.00607 0.02039 0.03137 0.04060 0.04912 0.05065 0.06057 0.07135 0.07275 0.07568 0.08016 0.08206 0.08542 0.08638 0.09836 0.10185 0.10831 0.10940 0.11503 0.12180 0.12308 0.12776 0.13204 0.13327 0.13545 0.13682 0.14513 0.14684 0.14849 0.16215 0.16533 0.17414 0.17735 0.18446 0.18698 0.19370 0.19446 0.19833 0.20401 0.20720 0.21047 0.21391 0.21732 0.22930 0.23026 0.23353 0.23560 0.24473 0.24700 0.25252 0.25338 0.25499 0.26194 0.26354 0.26925 0.27001 0.27225 0.28026 0.28652 0.29087 0.29683 0.30435 0.30589 0.30779 0.30937 0.31336 0.31776 0.32424 0.33040 0.33521 0.33609 0.34131 0.34425 0.34473 0.34946 0.35522 0.35928 0.36299 0.36684 0.37303 0.37417 0.37854 0.38192 0.38285 0.38496 0.39064 0.39565 0.39772 0.40219 0.40457 0.41165 0.41284 0.41862 0.42188 0.42947 0.43849 0.44421 0.44786 0.45336 0.46026 0.47273 0.48035 0.48206 0.49090 0.49387 0.49837 0.50625 0.51248 0.51918 0.52279 0.52818 0.53872 0.54540 0.55581 0.56867 0.57387 0.57522 0.58195 0.58781 0.59379 0.60450 0.61016 0.61844 0.62424 0.63511 0.64616 0.66189 0.66606 0.67760 0.68057 0.70258 0.72157 0.72835 0.73923 0.74650 0.74835 0.75819 0.76396 0.77175 0.77675 0.78234 0.79199 0.79834 0.80586 0.81501 0.83075 0.83419 0.85018 0.85799 0.86599 0.87308 0.87756 0.88256 0.88536 0.90174 0.91272 0.91689 0.92396 0.93525 0.94339 0.95365 0.97361 0.97822 0.98620 0.99571 1.00618 1.00916 1.01097 1.01788 1.02876 1.03787 1.04418 1.05324 1.06304 1.06781 1.07790 1.07920 1.09022 1.09822 1.10680 1.13519 1.14805 1.15303 1.16924 1.17088 1.17386 1.18474 1.19184 1.21397 1.23024 1.23873 1.26906 1.27731 1.28465 1.28992 1.32712 1.37943 1.38492 1.44854 1.46509 1.49291 1.63524 1.66801 1.68768 1.70728 1.72005 1.73643 1.79825 1.84486 1.86036 5.86141 5.89353 5.89561 8.79748 22.24117 22.26070 22.43239 22.45105 22.45997 22.48294 22.50266 22.51273 22.52207 22.53223 22.56957 22.57437 22.57869 22.58783 22.60422 22.63306 22.64218 22.66332 22.66639 22.68303 22.71266 22.75011 22.76010 22.80526 41.47634 41.49225 41.50508 41.52030 41.53290 41.54054 41.54789 41.55132 41.56409 217.69983</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">Cl O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.043614 -0.159140 -0.220876 -0.441148 -0.296596 -0.280086 -0.266981 -0.166643 -0.140395 -0.230316 -0.326855 -0.100189 -0.159824 0.070580 -0.045254 0.279867 0.083389 0.141209 0.274131 -0.552704 0.184880 -0.485197 -0.086219 -0.526197 0.076486 -0.002923 0.257580 0.220286 -0.531479 -0.313872 -0.313430 -0.088300 -0.207871 -0.214143 0.306739 0.264650 0.272924 0.310235 0.275226 0.364957 0.258238 0.261165 0.256154 0.255096 0.233633 0.252003 0.236727 0.296534 0.269655 0.235861 0.262050</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="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.043614 -0.159140 -0.220876 -0.076191 -0.296596 -0.280086 -0.266981 -0.166643 -0.140395 -0.230316 -0.020116 0.164461 0.113100 0.070580 0.264981 0.279867 0.083389 0.141209 0.274131 -0.277477 0.184880 0.034206 -0.086219 -0.014947 0.076486 -0.002923 0.257580 0.220286 0.190884 -0.017338 -0.043775 -0.088300 0.027989 0.047907</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09777652e-01 -2.02213799e+00 3.02766335e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.52018642e+02 2.60934482e+01 3.41329884e+02 5.44893441e+01 -1.53289678e+01 2.47626260e+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">-6.7903 -2.4374 -0.0013 -0.0011 -0.0010 1.6373 8.7075 12.8594 20.4941</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">8.6468 12.7963 20.4500 34.7039 38.7640 53.0737 61.4881 69.4849 78.8554 93.4078 110.2844 122.0549 137.9242 151.9840 157.8227 171.4606 185.1213 191.2517 202.6077 212.2301 223.0085 237.4107 248.9460 264.8847 283.7621 289.0786 295.8629 324.7926 327.6329 338.4700 365.1606 388.9886 393.3957 399.4151 425.6877 436.3182 454.0045 464.5608 492.6513 497.6395 519.6658 528.2012 533.8874 550.1029 570.1079 602.5210 608.7623 627.6503 643.8130 661.6113 667.6715 670.5538 680.5392 696.5553 719.0432 720.7542 723.1856 737.6441 756.4753 770.5389 794.2045 806.4259 813.0472 824.4758 829.7931 837.5369 853.4132 872.6635 893.0581 912.2779 920.1469 923.8292 937.0129 937.9202 966.8591 983.4086 991.0710 992.0330 1001.9146 1006.4294 1021.7966 1039.4952 1044.3179 1047.8032 1064.5121 1073.2633 1091.1750 1094.6586 1111.3943 1130.9351 1139.3248 1158.6867 1171.7572 1176.6757 1191.8245 1194.7760 1198.7268 1215.6334 1229.8395 1244.4640 1251.1731 1266.5314 1273.9576 1282.8213 1286.0832 1292.4922 1300.3859 1313.9424 1334.5497 1352.3138 1385.2850 1389.6979 1397.1501 1416.7160 1427.5022 1438.9462 1444.5093 1458.6423 1465.4686 1468.3038 1476.9171 1482.4323 1542.2287 1574.3016 1595.4053 1602.7714 1623.3248 1630.9505 1641.3759 1735.0607 2975.7990 3014.8218 3025.5366 3053.2586 3053.9985 3059.9454 3071.6205 3081.6397 3127.1942 3132.8493 3136.9739 3145.1028 3171.9429 3173.1000 3186.9251 3198.2089 3577.4481</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">9.2532 7.7514 5.4822 7.6824 7.8349 5.5510 7.9324 8.1737 6.4422 3.4372 5.8607 6.2644 2.6202 5.8076 5.3698 6.8243 4.1055 4.6596 3.1594 6.1417 6.1315 7.0391 2.6447 2.4858 4.0628 1.6837 4.3546 5.5558 5.4236 6.6825 6.3281 7.1103 8.7848 7.2237 3.4280 8.1266 6.6541 7.8535 7.6983 5.6484 7.6755 4.6848 5.9169 2.6776 7.2951 7.2944 3.9850 7.4402 7.4269 8.1729 7.4746 3.5824 8.0378 8.8641 4.2616 3.0730 5.9608 7.1182 5.1964 4.1795 6.7788 1.5649 7.2325 5.3340 1.9638 2.2468 4.3867 5.4102 4.3060 6.5416 4.8074 1.3718 1.5421 2.5458 4.7496 6.2603 2.1952 1.3572 4.2327 3.7869 5.1314 5.0075 5.7134 2.8279 4.1105 1.9442 1.5532 8.0675 1.2576 2.6777 1.2123 1.4610 1.3970 1.1087 1.3709 1.5019 1.1153 1.9348 1.8105 1.6614 1.6570 1.7894 3.6844 2.0983 1.4430 1.4780 2.2632 1.4447 1.2540 3.9030 10.5161 6.4576 1.6087 2.8894 1.2040 1.2931 1.1931 2.4033 1.5569 1.0506 2.8478 2.3595 7.8135 6.9057 10.5051 6.7210 10.1439 12.3303 12.2033 12.8262 1.0321 1.0601 1.0635 1.0859 1.0875 1.1008 1.1048 1.1009 1.0880 1.0923 1.1011 1.0883 1.0932 1.0941 1.0966 1.0920 1.0667</array>
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                        id="a29"
                        x3="1.139191"
                        y3="-2.179398"
                        z3="-3.878862"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.664622"
                        y3="-1.67065"
                        z3="0.836126"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.291312"
                        y3="-1.597364"
                        z3="0.180501"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.659319"
                        y3="-3.053277"
                        z3="0.595544"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.317304"
                        y3="-2.988832"
                        z3="-0.050047"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.503366"
                        y3="-3.731465"
                        z3="0.156116"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.723849"
                        y3="3.91424"
                        z3="-0.115648"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.164975"
                        y3="4.260393"
                        z3="-1.745493"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.257707"
                        y3="2.118544"
                        z3="1.830094"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.930978"
                        y3="2.956408"
                        z3="1.526252"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.247404"
                        y3="-0.087534"
                        z3="-3.43308"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.112592"
                        y3="4.347093"
                        z3="2.387899"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.14396"
                        y3="-2.972004"
                        z3="-0.830063"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.240804"
                        y3="-2.019251"
                        z3="-1.815178"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.028487"
                        y3="-2.448438"
                        z3="-0.259759"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.923833"
                        y3="-3.419319"
                        z3="0.730368"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.070411"
                        y3="-2.385484"
                        z3="-3.682559"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.651767"
                        y3="-3.105232"
                        z3="-4.176001"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.237477"
                        y3="-1.420613"
                        z3="-4.677051"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.561902"
                        y3="-1.146678"
                        z3="1.178451"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.378635"
                        y3="-1.017897"
                        z3="0.02121"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.412906"
                        y3="-3.506652"
                        z3="-0.386147"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.529662"
                        y3="-4.811069"
                        z3="-0.018199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">467.7043999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H17ClO9/c1-30-13-8-14-17(20-16(13)11-5-6-12(26)15(11)22(29)32-20)18-19(27)24(34-23(18)31-14)33-21(28)9-3-2-4-10(25)7-9/h2-4,7-8,18-19,23-24,27H,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,33,31,34,22,24,30,20,28,32,19,26,21,16,23,18,14,11,13,17,27,25,12,15,1,8,4,10,9,7,3,6,5,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,26.1,28.1,29.1/rA:51ClOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2s3s11;s4s11;s11;s2s5s13;s3s14;s6s14;s17;s18;s16;s7s18s20;s19;s19;s22;s6s9s23;s8s23s24;s5s10;s27;s7;s28;s28;s1s30;s31;s32s33;s11;s12;s13;s15;s20;s4;s22;s22;s24;s24;s29;s29;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
