<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003667</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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="-0.1887"
                        y3="-3.3521"
                        z3="-1.3258"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.1805"
                        y3="-2.3404"
                        z3="-0.8647"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.4752"
                        y3="-2.3276"
                        z3="-0.5103"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.3449"
                        y3="0.1509"
                        z3="0.7164"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.4448"
                        y3="2.7527"
                        z3="-0.5792"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.9252"
                        y3="0.5938"
                        z3="-0.0348"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.5896"
                        y3="0.4576"
                        z3="-0.1586"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6742"
                        y3="-0.2806"
                        z3="0.8025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8398"
                        y3="1.1446"
                        z3="-1.2956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.3317"
                        y3="1.6210"
                        z3="0.4914"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5427"
                        y3="0.6481"
                        z3="1.3293"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8385"
                        y3="2.1629"
                        z3="-1.8369"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8062"
                        y3="2.4606"
                        z3="-0.6902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9395"
                        y3="-1.3896"
                        z3="0.0543"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4759"
                        y3="-0.8871"
                        z3="1.9556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.2807"
                        y3="0.0066"
                        z3="0.8429"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5053"
                        y3="-1.1549"
                        z3="0.1165"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.0167"
                        y3="0.4493"
                        z3="1.0465"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.5157"
                        y3="-1.9120"
                        z3="-0.4282"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.0714"
                        y3="-0.2951"
                        z3="0.5078"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.8220"
                        y3="-1.4677"
                        z3="-0.2247"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.6642"
                        y3="1.4469"
                        z3="0.2179"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.1250"
                        y3="1.5121"
                        z3="-0.1321"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.3236"
                        y3="-0.2364"
                        z3="-0.5932"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.9384"
                        y3="1.6825"
                        z3="-0.9934"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5422"
                        y3="0.4373"
                        z3="-2.0773"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1797"
                        y3="1.2871"
                        z3="1.0980"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.6907"
                        y3="2.2335"
                        z3="1.1335"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5892"
                        y3="1.6905"
                        z3="1.0081"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.5279"
                        y3="0.6555"
                        z3="2.4264"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.3338"
                        y3="3.0693"
                        z3="-2.1869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3885"
                        y3="1.7453"
                        z3="-2.6882"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.8234"
                        y3="2.1722"
                        z3="-0.9796"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.8263"
                        y3="3.5262"
                        z3="-0.4405"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2976"
                        y3="-1.5099"
                        z3="1.5836"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.9004"
                        y3="-0.1177"
                        z3="2.6087"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.8434"
                        y3="-1.5328"
                        z3="2.5766"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.1999"
                        y3="1.3515"
                        z3="1.6216"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.4577"
                        y3="2.1865"
                        z3="0.9982"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.0882"
                        y3="1.6697"
                        z3="-0.6885"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.3944"
                        y3="2.8234"
                        z3="-0.8148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.08549999999974</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/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10,20H,2-5,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,18,11,22,16,7,20,23,17,21,19,14,8,2,1,5,6,3,4/E:(2,3)(4,5)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:41ClClO1OOO1CCCCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10s12;s3s8;s8;s11;s14s16;s16;s1s17;s4s18;s2s19s20;s4;s5s6s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s22;s22;s5;/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-14899.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=000003667.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000003667</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 16 16 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 18 18 19 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">19 21 14 20 22 23 41 23 8 9 10 24 11 14 15 12 25 26 13 27 28 16 29 30 13 31 32 33 34 17 35 36 37 17 18 19 20 38 21 21 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7282 1.7369 1.2188 1.3654 1.4248 1.3569 0.9809 1.2219 1.5188 1.5254 1.5254 1.0997 1.5557 1.5263 1.5298 1.5256 1.0923 1.0954 1.5252 1.0948 1.0947 1.4969 1.0918 1.0972 1.5297 1.0949 1.0962 1.0962 1.0946 1.4546 1.0961 1.0949 1.0966 1.3882 1.3859 1.3829 1.3988 1.0855 1.3947 1.4049 1.5036 1.0948 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">20 23 8 8 8 9 9 10 7 7 7 11 11 14 7 7 7 12 12 25 7 7 7 13 13 27 8 8 8 16 16 29 9 9 9 13 13 31 10 10 10 12 12 33 3 3 8 8 8 8 35 35 36 11 11 17 14 14 16 16 16 20 1 1 17 4 4 18 2 2 19 4 4 4 23 23 39 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">22 41 9 10 24 10 24 24 11 14 15 14 15 15 12 25 26 25 26 26 13 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 8 17 17 35 36 37 36 37 37 17 18 18 16 19 19 20 38 38 17 21 21 18 21 21 19 20 20 23 39 40 39 40 40 6 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">116.9164 111.9119 113.2237 113.2216 110.2218 102.3135 108.526 108.9669 111.2541 109.4566 110.7222 104.4565 111.2592 109.4939 104.0817 114.9093 112.0025 108.0403 110.8332 106.9298 103.9505 112.3543 113.0681 110.8652 109.1827 107.41 104.319 116.0635 110.6352 110.4558 108.4464 106.7566 106.1441 111.3608 110.4709 111.7234 109.8097 107.3618 106.0696 110.3888 111.3994 109.75 111.8428 107.4153 125.0784 125.2627 109.6588 111.2425 111.9759 110.9786 108.1244 106.8581 107.4337 113.0903 127.2008 119.7089 108.475 128.5195 123.0055 118.6384 120.0881 121.2711 121.4067 121.2297 117.3636 118.0725 121.1897 120.7377 121.248 118.2061 120.5458 109.7925 108.8359 110.8681 108.6557 108.0019 110.6543 123.9864 110.2015 125.812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">22 22 20 20 20 41 41 9 9 9 10 10 10 24 24 24 8 8 8 10 10 10 24 24 24 8 8 8 9 9 9 24 24 24 7 7 7 14 14 14 15 15 15 7 7 11 11 15 15 7 7 7 11 11 11 14 14 14 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 9 9 9 31 31 31 32 32 32 3 3 8 8 11 11 18 18 11 11 17 17 14 14 16 16 16 16 38 38 1 1 17 17 4 4 18 18 4 4 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">20 20 22 22 22 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">18 21 23 39 40 6 22 11 14 15 11 14 15 11 14 15 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 16 29 30 16 29 30 16 29 30 3 17 3 17 3 17 35 36 37 35 36 37 35 36 37 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 17 18 17 18 17 18 10 33 34 10 33 34 10 33 34 16 19 16 19 14 19 14 19 20 38 20 38 1 21 1 21 4 21 4 21 2 20 2 20 2 19 2 19 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">60.0007 -120.0633 150.6782 -90.5081 31.4228 -0.0151 -179.9721 -52.8775 62.0515 -177.1486 63.0111 177.9401 -61.26 -174.6483 -59.7193 61.0806 161.9749 44.037 -78.2346 39.7787 -78.1592 159.5692 -75.3089 166.7532 44.4816 -162.4311 77.6369 -44.1509 -40.2335 -160.1655 78.0467 74.5322 -45.3998 -167.1876 117.8001 -3.9602 -125.7721 -0.1931 -121.9533 116.2347 -118.233 120.0068 -1.8051 60.8878 -119.0275 -179.896 0.1887 -60.6555 119.4292 -53.4923 67.6239 -172.327 -177.7605 -56.6443 63.4048 67.2855 -171.5983 -51.5492 -24.2193 -146.0194 94.7703 98.3542 -23.4458 -142.6561 -144.7984 93.4015 -25.8088 25.4091 -93.4219 147.3298 146.3451 27.5141 -91.7342 -95.5142 145.6549 26.4065 0.1444 -179.9094 125.5374 -54.5164 -117.7962 62.15 -0.7372 118.5141 -122.3743 120.8309 -119.9178 -0.8061 -120.1607 -0.9094 118.2023 179.9784 -0.0267 -0.1065 179.8884 -0.0279 179.9769 -179.9785 0.0263 -179.9699 -0.5285 -0.0269 179.4145 0.0083 -179.9973 -179.9975 -0.0031 179.9421 0.0059 0.5076 -179.4287 -0.04 179.9759 179.9655 -0.0185 0.0986 -179.9169 -179.9672 0.0173 178.6093 -1.3468 59.6847 -120.2714 -60.3924 119.6516</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 16653 NPrTT= 83156 LenC2= 13848 LenP2D= 42842.</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= 282 RedAO= T EigKep= 2.07D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 23 out of a maximum of 246</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="117">0.00018 0.00069 0.00317 0.00370 0.00455 0.00573 0.00713 0.01211 0.01563 0.01696 0.01915 0.02073 0.02111 0.02119 0.02164 0.02201 0.02208 0.02236 0.02289 0.02486 0.02870 0.03707 0.03839 0.04039 0.04129 0.04181 0.04214 0.04371 0.05007 0.05125 0.05254 0.05547 0.05593 0.05638 0.05667 0.05700 0.05839 0.06272 0.06770 0.07054 0.07111 0.07275 0.07334 0.07514 0.07792 0.08483 0.08909 0.09071 0.09685 0.11092 0.11351 0.12821 0.13861 0.14381 0.15452 0.15571 0.15992 0.16054 0.16102 0.17946 0.20129 0.20570 0.21379 0.22332 0.23619 0.24431 0.24468 0.24919 0.25044 0.25094 0.25163 0.25399 0.25535 0.26338 0.27511 0.27563 0.27729 0.28624 0.28880 0.29479 0.29847 0.30214 0.31133 0.31831 0.31993 0.32414 0.33234 0.33701 0.34000 0.34047 0.34072 0.34109 0.34120 0.34141 0.34174 0.34246 0.34261 0.34278 0.34297 0.34369 0.34496 0.34588 0.34751 0.35820 0.37325 0.40390 0.42853 0.43240 0.45305 0.46833 0.47621 0.48462 0.49265 0.51178 0.53988 0.92274 0.94787</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.57230623D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00159590 0.00000107 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000053 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="248">3.40457 3.40124 2.37683 2.63359 2.75149 2.65408 1.88035 2.34185 2.94931 2.93474 2.93364 2.09804 2.94763 2.94825 2.94162 2.94090 2.09503 2.08632 2.94333 2.08703 2.09551 2.87327 2.09140 2.08994 2.96543 2.08743 2.08838 2.08878 2.08782 2.81593 2.08706 2.08706 2.09009 2.67800 2.65558 2.67798 2.67746 2.06669 2.65967 2.70310 2.87933 2.09448 2.09422 2.04715 1.91591 2.02042 2.01996 1.85096 1.79421 1.87607 1.89629 2.00150 1.90239 1.92292 1.82810 1.93779 1.86356 1.82262 1.92462 1.95914 1.92027 1.96403 1.87369 1.82241 1.97496 1.91551 1.95598 1.92224 1.87299 1.84390 1.94848 1.94985 1.92222 1.94128 1.85961 1.84864 1.94806 1.92210 1.95690 1.92353 1.86552 1.85107 1.92326 1.94598 1.92324 1.95617 1.86505 2.16018 2.23381 1.88893 1.92111 1.93121 1.94106 1.89804 1.88474 1.88635 1.94686 2.21851 2.11776 1.90954 2.28448 2.08912 2.07466 2.09614 2.11239 2.10170 2.09173 2.08974 2.17069 2.01267 2.09983 2.12303 2.06491 2.09525 1.88249 1.94599 1.94602 1.89744 1.89833 1.89253 2.16241 1.87535 2.24543 -0.00304 3.13845 -3.13160 -1.04962 1.06850 0.00110 -3.13907 -1.02790 1.01458 3.05404 1.07310 3.11558 -1.12815 -3.10633 -1.06386 0.97561 2.90135 0.83907 -1.24919 0.68197 -1.38031 2.81462 -1.31723 2.90368 0.81542 -2.89615 1.25541 -0.83610 -0.67647 -2.80810 1.38357 1.30799 -0.82363 -2.91514 2.19676 0.10730 -1.97311 0.11230 -1.97715 2.22562 -1.89289 2.30084 0.22042 0.91226 -2.25211 3.06206 -0.10231 -1.16463 1.95419 -1.02859 1.06976 -3.11666 3.01788 -1.16695 0.92981 1.03490 3.13325 -1.05317 -0.42606 -2.56047 1.65355 1.63920 -0.49521 -2.56438 -2.55549 1.59328 -0.47588 0.41377 -1.66753 2.54763 2.55781 0.47651 -1.59151 -1.64167 2.56022 0.49220 -0.08821 3.06432 2.01845 -1.11220 -2.20708 0.94545 0.00760 2.08891 -2.11977 2.13636 -2.06552 0.00899 -2.07107 0.01024 2.08475 -3.11385 0.03788 0.05176 -3.07970 0.02362 -3.12680 -3.12819 0.00458 3.12826 -0.01208 -0.00142 3.14142 -0.01168 3.12657 3.14092 -0.00402 3.13924 -0.00225 -0.00362 3.13808 0.00011 3.13868 -3.13816 0.00041 -0.00007 -3.13874 3.14143 0.00276 -3.13123 0.01187 1.03939 -2.10069 -1.01812 2.12498</array>
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                     </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">0.000019 0.000003 0.008237 0.001596</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">-3.944018e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 18 18 19 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">19 21 14 20 22 23 41 23 8 9 10 24 11 14 15 12 25 26 13 27 28 16 29 30 13 31 32 33 34 17 35 36 37 17 18 19 20 38 21 21 23 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8016 1.7999 1.2578 1.3936 1.456 1.4045 0.995 1.2393 1.5607 1.553 1.5524 1.1102 1.5598 1.5601 1.5566 1.5563 1.1086 1.104 1.5575 1.1044 1.1089 1.5205 1.1067 1.1059 1.5692 1.1046 1.1051 1.1053 1.1048 1.4901 1.1044 1.1044 1.106 1.4171 1.4053 1.4171 1.4168 1.0936 1.4074 1.4304 1.5237 1.1083 1.1082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">20 23 8 8 8 9 9 10 7 7 7 11 11 14 7 7 7 12 12 25 7 7 7 13 13 27 8 8 8 16 16 29 9 9 9 13 13 31 10 10 10 12 12 33 3 3 8 8 8 8 35 35 36 11 11 17 14 14 16 16 16 20 1 1 17 4 4 18 2 2 19 4 4 4 23 23 39 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">22 41 9 10 24 10 24 24 11 14 15 14 15 15 12 25 26 25 26 26 13 27 28 27 28 28 16 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 8 17 17 35 36 37 36 37 37 17 18 18 16 19 19 20 38 38 17 21 21 18 21 21 19 20 20 23 39 40 39 40 40 6 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">117.2933 109.7733 115.7613 115.7351 106.0519 102.8004 107.4908 108.6495 114.6775 108.9988 110.1755 104.7423 111.0269 106.7744 104.4285 110.2729 112.2505 110.0232 112.5308 107.3543 104.4166 113.1571 109.7508 112.0691 110.1363 107.3146 105.6474 111.6395 111.718 110.1353 111.227 106.548 105.919 111.6158 110.1281 112.1224 110.21 106.8863 106.0582 110.1945 111.4967 110.1937 112.0805 106.8595 123.7694 127.9879 108.2278 110.0717 110.6502 111.2143 108.7499 107.9876 108.0799 111.5469 127.1115 121.3386 109.4085 130.8913 119.6979 118.8693 120.0999 121.0308 120.4188 119.8475 119.7334 124.3712 115.3174 120.3115 121.6407 118.3104 120.0488 107.8585 111.4967 111.4989 108.7156 108.7663 108.4341 123.8971 107.4494 128.6534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="124">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">22 22 20 20 20 41 41 9 9 9 10 10 10 24 24 24 8 8 8 10 10 10 24 24 24 8 8 8 9 9 9 24 24 24 7 7 7 14 14 14 15 15 15 7 7 11 11 15 15 7 7 7 11 11 11 14 14 14 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 9 9 9 31 31 31 32 32 32 3 3 8 8 11 11 18 18 11 11 17 17 14 14 16 16 16 16 38 38 1 1 17 17 4 4 18 18 4 4 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">20 20 22 22 22 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">18 21 23 39 40 6 22 11 14 15 11 14 15 11 14 15 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 16 29 30 16 29 30 16 29 30 3 17 3 17 3 17 35 36 37 35 36 37 35 36 37 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 17 18 17 18 17 18 10 33 34 10 33 34 10 33 34 16 19 16 19 14 19 14 19 20 38 20 38 1 21 1 21 4 21 4 21 2 20 2 20 2 19 2 19 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-0.174 179.8202 -179.4274 -60.1387 61.2204 0.0633 -179.8555 -58.8942 58.1309 174.9835 61.4844 178.5095 -64.638 -177.9795 -60.9544 55.8981 166.2353 48.0754 -71.573 39.0741 -79.0858 161.2657 -75.4717 166.3684 46.7199 -165.937 71.9299 -47.905 -38.7591 -160.8921 79.2729 74.9425 -47.1905 -167.0255 125.8649 6.1481 -113.0511 6.4345 -113.2823 127.5185 -108.4549 131.8283 12.6292 52.2684 -129.0365 175.4431 -5.8618 -66.7284 111.9667 -58.934 61.2929 -178.5715 172.9117 -66.8614 53.2742 59.2952 179.5221 -60.3422 -24.4114 -146.704 94.7413 93.919 -28.3736 -146.9282 -146.4189 91.2885 -27.2662 23.7071 -95.5425 145.9686 146.5518 27.3022 -91.1868 -94.0607 146.6897 28.2008 -5.0539 175.5729 115.6489 -63.7243 -126.4562 54.1705 0.4354 119.6856 -121.4536 122.4043 -118.3456 0.5153 -118.6633 0.5868 119.4476 -178.4107 2.1701 2.9656 -176.4536 1.3531 -179.1523 -179.2321 0.2625 179.2362 -0.6922 -0.0813 179.9903 -0.6693 179.139 179.9613 -0.2304 179.8651 -0.1288 -0.2072 179.7989 0.0063 179.833 -179.8031 0.0236 -0.0039 -179.8363 179.9906 0.1581 -179.4065 0.6799 59.5528 -120.3608 -58.3338</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.1887"
                                 y3="-3.3521"
                                 z3="-1.3258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.1805"
                                 y3="-2.3404"
                                 z3="-0.8647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.4752"
                                 y3="-2.3276"
                                 z3="-0.5103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.3449"
                                 y3="0.1509"
                                 z3="0.7164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.4448"
                                 y3="2.7527"
                                 z3="-0.5792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.9252"
                                 y3="0.5938"
                                 z3="-0.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.5896"
                                 y3="0.4576"
                                 z3="-0.1586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.6742"
                                 y3="-0.2806"
                                 z3="0.8025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.8398"
                                 y3="1.1446"
                                 z3="-1.2956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.3317"
                                 y3="1.6210"
                                 z3="0.4914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5427"
                                 y3="0.6481"
                                 z3="1.3293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.8385"
                                 y3="2.1629"
                                 z3="-1.8369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.8062"
                                 y3="2.4606"
                                 z3="-0.6902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.9395"
                                 y3="-1.3896"
                                 z3="0.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4759"
                                 y3="-0.8871"
                                 z3="1.9556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.2807"
                                 y3="0.0066"
                                 z3="0.8429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.5053"
                                 y3="-1.1549"
                                 z3="0.1165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.0167"
                                 y3="0.4493"
                                 z3="1.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.5157"
                                 y3="-1.9120"
                                 z3="-0.4282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.0714"
                                 y3="-0.2951"
                                 z3="0.5078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.8220"
                                 y3="-1.4677"
                                 z3="-0.2247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.6642"
                                 y3="1.4469"
                                 z3="0.2179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.1250"
                                 y3="1.5121"
                                 z3="-0.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.3236"
                                 y3="-0.2364"
                                 z3="-0.5932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.9384"
                                 y3="1.6825"
                                 z3="-0.9934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5422"
                                 y3="0.4373"
                                 z3="-2.0773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1797"
                                 y3="1.2871"
                                 z3="1.0980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.6907"
                                 y3="2.2335"
                                 z3="1.1335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.5892"
                                 y3="1.6905"
                                 z3="1.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.5279"
                                 y3="0.6555"
                                 z3="2.4264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.3338"
                                 y3="3.0693"
                                 z3="-2.1869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3885"
                                 y3="1.7453"
                                 z3="-2.6882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.8234"
                                 y3="2.1722"
                                 z3="-0.9796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.8263"
                                 y3="3.5262"
                                 z3="-0.4405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.2976"
                                 y3="-1.5099"
                                 z3="1.5836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.9004"
                                 y3="-0.1177"
                                 z3="2.6087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.8434"
                                 y3="-1.5328"
                                 z3="2.5766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.1999"
                                 y3="1.3515"
                                 z3="1.6216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.4577"
                                 y3="2.1865"
                                 z3="0.9982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.0882"
                                 y3="1.6697"
                                 z3="-0.6885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.3944"
                                 y3="2.8234"
                                 z3="-0.8148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.08549999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10,20H,2-5,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,18,11,22,16,7,20,23,17,21,19,14,8,2,1,5,6,3,4/E:(2,3)(4,5)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:41ClClO1OOO1CCCCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10s12;s3s8;s8;s11;s14s16;s16;s1s17;s4s18;s2s19s20;s4;s5s6s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.191711 0.000000 2.968333 5.666807 0.000000 5.138403 2.955246 6.443704 0.000000 8.090277 5.581060 9.409601 3.585739 0.000000 7.081260 4.102638 8.906593 2.723676 2.277719 0.000000 5.491058 7.359459 3.020417 6.996212 9.330851 9.516580 0.000000 4.707438 6.426495 2.439929 6.035161 8.776569 8.684200 1.518753 0.000000 5.421534 6.969570 3.578520 6.579217 8.469582 8.872329 1.525430 2.541779 0.000000 6.961893 8.600282 4.476766 7.819335 9.899842 10.321629 1.525356 2.541687 2.376151 0.000000 5.103812 6.004447 3.620563 4.950908 7.543001 7.591656 2.537703 1.555729 2.969694 3.070363 0.000000 6.847977 8.395906 4.876786 7.884714 9.386657 10.051839 2.405554 3.780571 1.525563 2.440877 4.194060 0.000000 7.690286 9.320270 5.328488 8.587996 10.255762 10.912261 2.403065 3.779915 2.442354 1.525207 4.244287 1.529702 0.000000 3.207073 5.288004 1.218848 5.544042 8.490457 8.111431 2.486022 1.526260 3.009143 3.870063 2.436246 4.450067 4.857601 0.000000 5.502100 7.373862 3.026071 7.009734 9.962542 9.722934 2.508184 1.529773 3.886223 3.027679 2.546832 4.880270 4.469569 2.495591 0.000000 4.025477 4.517102 3.477854 3.630675 6.507287 6.295106 3.486434 2.411008 3.523807 4.374979 1.496914 4.948626 5.371467 2.307137 3.499443 0.000000 2.718373 3.994156 2.376680 4.109627 7.152414 6.665746 3.491238 2.437032 3.568139 4.742100 2.407881 5.092523 5.676297 1.454607 3.504065 1.388231 0.000000 4.556757 4.014616 4.725269 2.370343 5.249440 5.028266 4.761337 3.770283 4.565246 5.503308 2.582639 5.901134 6.400595 3.620101 4.774503 1.385887 2.398925 0.000000 1.728150 2.734084 3.020753 3.683753 6.788096 5.974654 4.747755 3.788344 4.621100 6.068364 3.725578 6.127667 6.892815 2.556113 4.760861 2.435359 1.382874 2.828689 0.000000 4.031364 2.701317 5.083223 1.365369 4.674450 3.992034 5.749571 4.754764 5.426313 6.683666 3.824422 6.816619 7.505363 4.182214 5.763604 2.394930 2.744404 1.398828 2.431186 0.000000 2.725996 1.736873 4.391688 2.413454 5.573341 4.595878 5.744264 4.762369 5.450075 6.922492 4.267638 6.915324 7.718890 3.772641 5.758346 2.781129 2.372886 2.437077 1.394717 1.404901 0.000000 6.123113 3.968580 7.243574 1.424806 2.347556 2.429765 7.330626 6.595554 6.684615 8.002470 5.383781 7.811873 8.579039 6.282830 7.710265 4.245860 4.915727 2.948057 4.648947 2.378154 3.476275 0.000000 7.032241 4.377161 8.523460 2.396158 1.356930 1.221909 8.778207 8.056970 8.057719 9.477858 6.880437 9.147361 9.991990 7.639487 9.170067 5.695502 6.234979 4.404177 5.749590 3.605540 4.449448 1.503558 0.000000 5.532191 7.798208 2.792234 7.789156 10.215506 10.297521 1.099668 2.161123 2.145271 2.150897 3.494532 2.745679 2.741554 2.726364 2.763763 4.297263 3.990831 5.628286 5.123835 6.489351 6.278558 8.203434 9.620078 0.000000 5.475604 6.511791 4.074609 5.760423 7.471849 7.996273 2.218949 2.760511 1.092329 2.817144 2.573227 2.133695 2.986913 3.245840 4.202779 2.988078 3.366971 3.796655 4.388905 4.716248 4.965407 5.736888 7.117759 3.087315 0.000000 4.730974 6.475748 3.178781 6.522632 8.449707 8.711668 2.186062 2.970867 1.095397 3.346890 3.556453 2.171608 3.338186 2.871329 4.346276 3.718528 3.390696 4.735403 4.193983 5.338957 5.109539 6.693776 7.982791 2.414500 1.757822 0.000000 7.497780 9.322226 4.792390 8.608448 10.855459 11.184038 2.189870 2.970275 3.350337 1.094786 3.699945 3.343573 2.171236 4.330465 2.892327 5.070006 5.364394 6.252994 6.708287 7.445142 7.639520 8.889020 10.380299 2.431896 3.877670 4.214392 0.000000 7.231655 8.492747 4.998315 7.349208 9.309150 9.824412 2.198537 2.731947 2.794684 1.094682 2.676889 2.974913 2.149836 4.166321 3.234213 4.083091 4.760495 5.034933 6.108836 6.323537 6.777422 7.453296 8.935252 3.079361 2.810313 3.854170 1.764668 0.000000 5.834024 6.519630 4.385848 5.176949 7.288686 7.665285 2.623515 2.259365 2.677506 2.791615 1.091755 3.657395 3.718382 3.243372 3.331879 2.138921 3.172710 2.886653 4.412660 4.194389 4.809398 5.318079 6.812662 3.708645 2.031750 3.463872 3.614209 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3.231927 4.479429 4.910329 2.427403 2.783582 3.342627 2.501965 5.785826 5.636148 4.670917 4.840756 1.773927 0.000000 5.266138 6.984421 3.208774 6.677593 9.849814 9.393092 3.464076 2.178087 4.707698 4.063195 2.829117 5.841867 5.520128 2.683196 1.096643 3.455850 3.414910 4.601119 4.522850 5.474221 5.442194 7.535976 8.950077 3.730855 4.888975 5.062687 3.949227 4.121343 3.797746 2.557686 6.641592 6.391509 5.937507 6.215164 1.761043 1.766575 0.000000 5.642122 4.871816 5.620243 2.619514 4.982575 5.064211 5.187242 4.282911 4.987188 5.652308 2.846413 6.164825 6.530525 4.452627 5.194804 2.146464 3.384535 1.085480 3.914108 2.170565 3.426911 2.837649 4.302054 6.159206 4.098379 5.340500 6.401375 4.993409 2.875827 2.927971 6.165221 7.068215 7.534357 6.730280 6.197706 5.398701 5.057617 0.000000 6.838379 4.903066 7.606048 2.058107 2.599488 3.113252 7.347906 6.612494 6.782741 7.826327 5.242166 7.827700 8.439068 6.542874 7.644504 4.330325 5.258110 2.996444 5.242870 2.884555 4.186189 1.094769 2.124213 8.303712 5.773940 6.965429 8.684674 7.149835 5.071224 5.407395 7.553057 8.680268 9.489505 8.514065 8.611083 7.876845 7.485212 2.486667 0.000000 5.833672 4.015030 6.852852 2.084800 2.595843 3.103781 6.807569 6.263546 5.982097 7.513285 5.153680 7.038554 7.933919 5.932018 7.524354 4.057163 4.641081 2.964914 4.417475 2.515046 3.414916 1.096803 2.117303 7.653566 5.035855 5.928657 8.467357 7.042091 4.975636 5.660352 6.741377 7.739868 8.930502 8.133106 8.355976 7.931384 7.490044 3.000582 1.802379 0.000000 8.769757 6.082473 10.261351 4.334314 0.980941 2.408249 10.281433 9.720596 9.397871 10.872035 8.504508 10.305008 11.207167 9.378624 10.902557 7.432314 8.018731 6.166072 7.558610 5.492053 6.298301 3.227261 1.948580 11.148408 8.412438 9.335427 11.831264 10.288493 8.267061 8.829949 9.827563 10.997402 12.236252 11.248917 11.783407 11.240700 10.761739 5.923290 3.509532 3.503988 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3347726 0.1249161 0.1021872</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.75224 -10.05440 -9.99665 -9.99052 -9.98443 -9.97993 -9.97969 -9.93715 -9.92611 -9.92376 -9.91878 -9.91212 -9.90007 -9.88801 -9.88687 -9.88452 -9.88416 -9.88349 -9.19650 -9.19451 -7.02241 -7.02048 -7.00888 -7.00683 -7.00653 -7.00524 -1.05626 -1.01746 -0.97466 -0.96698 -0.86240 -0.81626 -0.80304 -0.78305 -0.75413 -0.72896 -0.69738 -0.69349 -0.64985 -0.63878 -0.63555 -0.62447 -0.58822 -0.56192 -0.55268 -0.52254 -0.50427 -0.50223 -0.49301 -0.48283 -0.47536 -0.46563 -0.45070 -0.43928 -0.42977 -0.42673 -0.42268 -0.41243 -0.40364 -0.39957 -0.39633 -0.38830 -0.38428 -0.36555 -0.36179 -0.36062 -0.35492 -0.35100 -0.34672 -0.33617 -0.32934 -0.31766 -0.30439 -0.30005 -0.29791 -0.29542 -0.29413 -0.28940 -0.28638 -0.28276 -0.27783 -0.27133 -0.26862 -0.26091 -0.24879 -0.23278 -0.22441 -0.19739</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.09557 -0.06080 -0.05682 -0.02374 -0.00855 0.02060 0.04376 0.05422 0.07057 0.07621 0.08421 0.08824 0.09107 0.09698 0.10098 0.11033 0.11618 0.12159 0.12555 0.12804 0.14257 0.14703 0.15599 0.15887 0.16093 0.16442 0.17271 0.17924 0.18182 0.18286 0.19972 0.20111 0.20807 0.21366 0.21820 0.22927 0.23535 0.23674 0.24366 0.24749 0.25690 0.26008 0.26681 0.27169 0.27485 0.27943 0.28128 0.28693 0.29042 0.29662 0.30385 0.31546 0.31707 0.32035 0.32951 0.33711 0.34059 0.35022 0.35164 0.35979 0.36314 0.37384 0.37885 0.38202 0.39141 0.39354 0.39655 0.40516 0.41042 0.42094 0.42665 0.44530 0.45235 0.45845 0.46869 0.47583 0.47658 0.48690 0.49886 0.49935 0.50435 0.50963 0.52121 0.53084 0.54230 0.54579 0.56381 0.56735 0.57611 0.59425 0.60203 0.61577 0.61984 0.62374 0.62792 0.64179 0.65222 0.65631 0.66663 0.68266 0.68385 0.70912 0.71486 0.72587 0.73348 0.73435 0.74982 0.76958 0.77979 0.79615 0.81696 0.82240 0.83363 0.85759 0.87137 0.87221 0.89517 0.92443 0.92737 0.93862 0.94727 0.95331 0.96068 0.97303 0.99843 1.00231 1.01820 1.02091 1.02959 1.05043 1.05248 1.07415 1.07836 1.08116 1.10184 1.11428 1.12549 1.13587 1.14008 1.15412 1.18217 1.19590 1.21733 1.24037 1.24398 1.27226 1.28793 1.30048 1.31062 1.33425 1.37091 1.47883 1.52239 1.54582 1.55780 1.64733 1.74360 1.76976 5.85675 5.86771 5.88995 5.89152 5.91817 5.97084 8.83363 8.96890 22.28799 22.36768 22.48845 22.52943 22.55129 22.57328 22.59384 22.62003 22.62649 22.64685 22.67409 22.69426 22.70730 22.72448 22.74131 22.74786 22.82557 41.43152 41.50389 41.54717 41.58134 217.74929 217.89773</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="282">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="282">0.74384 1.22400 0.97500 1.00861 1.10161 0.90007 1.80421 1.78772 1.79620 0.22635 0.22817 0.22765 0.95201 0.73638 0.84223 0.89755 0.63264 0.81552 0.74383 1.22402 0.97481 1.00925 1.09597 0.91095 1.79053 1.79787 1.79975 0.22777 0.22738 0.22743 0.77431 0.86549 0.88678 0.66435 0.81644 0.88099 1.13245 0.85918 0.97460 0.84406 1.29685 1.08452 1.01895 0.37074 0.25412 0.31051 1.13217 0.85953 0.93376 0.89281 1.10521 1.08977 1.28919 0.27417 0.22749 0.44057 1.13227 0.85948 0.94991 0.86649 1.10735 1.13697 1.23815 0.30412 0.33797 0.46961 1.13252 0.85915 0.98104 0.83895 1.19305 1.15215 1.04059 0.31228 0.30500 0.36717 1.17430 0.81400 0.72655 0.57016 0.87825 0.89570 0.86823 0.08736 0.07083 0.01707 1.17427 0.81380 0.72333 0.52765 0.88094 0.86389 0.87365 -0.02880 -0.07813 -0.05089 1.17423 0.81413 0.72247 0.63271 0.90075 0.89397 0.89674 0.14769 0.16528 0.16217 1.17424 0.81411 0.72255 0.63440 0.91152 0.87556 0.89890 0.22358 0.13380 0.14027 1.17419 0.81403 0.71854 0.69524 0.86199 0.92037 0.92647 0.14032 0.21029 0.25321 1.17425 0.81420 0.72443 0.59965 0.87815 0.90075 0.90072 0.13097 0.17802 0.15663 1.17425 0.81420 0.72453 0.59922 0.90772 0.91426 0.85774 0.18577 0.19425 0.08331 1.17453 0.81352 0.79059 0.29551 0.92105 0.84159 0.75200 0.12939 0.12232 0.15726 1.17420 0.81420 0.72460 0.72188 0.91300 0.92562 0.89072 0.22487 0.22183 0.19557 1.17435 0.81360 0.76036 0.38186 0.93918 0.87364 0.79482 -0.13372 -0.10588 0.07523 1.17419 0.81364 0.75026 0.39691 0.93158 0.89738 0.85137 -0.02266 -0.12576 0.06336 1.17424 0.81393 0.74372 0.56519 0.92744 0.90586 0.83941 0.14661 0.24993 0.24350 1.17429 0.81376 0.73386 0.71999 0.95042 0.82861 0.83504 0.14000 0.02537 0.16021 1.17436 0.81386 0.77214 0.24020 0.80472 0.90819 0.85360 0.01260 -0.16932 0.00519 1.17430 0.81382 0.73265 0.72785 0.86020 0.88860 0.86532 0.04840 0.16997 0.20501 1.17428 0.81415 0.75022 0.61186 0.91727 0.76999 0.95890 0.11212 0.06276 0.16588 1.17455 0.81397 0.81080 0.18033 0.92309 0.80450 0.74720 0.13623 0.08406 0.16390 0.51840 0.21461 0.52411 0.24939 0.51950 0.24038 0.52106 0.24123 0.52259 0.25423 0.51636 0.23599 0.51424 0.23169 0.52086 0.26626 0.52034 0.24866 0.52047 0.24804 0.52051 0.26757 0.51252 0.24356 0.51587 0.25060 0.51465 0.26047 0.51713 0.22239 0.51436 0.23610 0.51026 0.24260 0.47449 0.13003</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7262 6.8205 1.2364</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9696</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.9505 -151.2114 -144.9797</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.9547 8.5985 -2.1758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5700 -2.8308 3.4008 -10.9547 8.5985 -2.1758</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.2675 110.1114 42.6625 -45.4352 154.1671 -19.3787 2.5527 32.3953 22.2936 0.4711</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8933.2620 -3066.4951 -1016.5961 -930.4909 201.7100 -212.0287 -108.8270 -66.5812 -96.5019 -1879.4922 -1674.9593 -662.2544 -122.3312 14.1981 -97.7422</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.076587"
                                 y3="-3.537717"
                                 z3="-1.4024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.177738"
                                 y3="-2.574893"
                                 z3="-1.312497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.65228"
                                 y3="-2.256113"
                                 z3="-0.431765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.579492"
                                 y3="0.016162"
                                 z3="-0.077717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.889129"
                                 y3="2.619816"
                                 z3="0.939353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.299969"
                                 y3="0.568003"
                                 z3="-0.095517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.735243"
                                 y3="0.524364"
                                 z3="-0.061841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.54593"
                                 y3="-0.070414"
                                 z3="0.755213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.397387"
                                 y3="0.989048"
                                 z3="-1.504657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.415368"
                                 y3="1.777297"
                                 z3="0.552639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.337489"
                                 y3="0.897465"
                                 z3="0.944744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.626745"
                                 y3="1.840391"
                                 z3="-1.935727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.280795"
                                 y3="2.356121"
                                 z3="-0.605783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.95894"
                                 y3="-1.291692"
                                 z3="-0.018076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.051677"
                                 y3="-0.607503"
                                 z3="2.125934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.121113"
                                 y3="0.138917"
                                 z3="0.437924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.484518"
                                 y3="-1.107416"
                                 z3="-0.130289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.218905"
                                 y3="0.560089"
                                 z3="0.479914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.516914"
                                 y3="-1.949687"
                                 z3="-0.674312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.21895"
                                 y3="-0.285287"
                                 z3="-0.061115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.864109"
                                 y3="-1.543653"
                                 z3="-0.641369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.98924"
                                 y3="1.285618"
                                 z3="0.505893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.504851"
                                 y3="1.387148"
                                 z3="0.386703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.489584"
                                 y3="-0.286448"
                                 z3="-0.14045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.483323"
                                 y3="1.616397"
                                 z3="-1.502036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.211733"
                                 y3="0.139436"
                                 z3="-2.184789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.020156"
                                 y3="1.548084"
                                 z3="1.447852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.64251"
                                 y3="2.512422"
                                 z3="0.855842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.469968"
                                 y3="1.833328"
                                 z3="0.369036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.212421"
                                 y3="1.193626"
                                 z3="2.002933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.333313"
                                 y3="2.669676"
                                 z3="-2.603834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.344636"
                                 y3="1.214885"
                                 z3="-2.496689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.320593"
                                 y3="1.989992"
                                 z3="-0.524954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.32549"
                                 y3="3.459306"
                                 z3="-0.565519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.819993"
                                 y3="-1.385049"
                                 z3="1.968231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.490857"
                                 y3="0.208979"
                                 z3="2.726131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.226081"
                                 y3="-1.056444"
                                 z3="2.709151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.476604"
                                 y3="1.525992"
                                 z3="0.923407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.711735"
                                 y3="1.34857"
                                 z3="1.577092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.531542"
                                 y3="2.143566"
                                 z3="-0.025684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.877276"
                                 y3="2.721319"
                                 z3="0.881331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.08549999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10,20H,2-5,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,18,11,22,16,7,20,23,17,21,19,14,8,2,1,5,6,3,4/E:(2,3)(4,5)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:41ClClO1OOO1CCCCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10s12;s3s8;s8;s11;s14s16;s16;s1s17;s4s18;s2s19s20;s4;s5s6s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.248422 0.000000 3.167232 5.904779 0.000000 5.162865 2.898215 6.642557 0.000000 8.785480 6.277537 9.930272 3.625999 0.000000 7.569369 4.594253 9.393159 2.775939 2.334456 0.000000 5.729542 7.678466 3.006776 7.332385 9.900598 10.035363 0.000000 4.853358 6.580897 2.489479 6.182399 8.855589 8.909615 1.560707 0.000000 5.707062 7.481368 3.498192 7.187455 9.740224 9.808244 1.552996 2.637130 0.000000 7.228362 8.948494 4.510646 8.210769 10.346112 10.802821 1.552416 2.636261 2.426950 0.000000 5.213400 6.126963 3.683545 5.098904 7.429033 7.715015 2.627098 1.559821 3.201739 3.225087 0.000000 7.164484 8.988499 4.789756 8.609434 10.929648 11.153404 2.457266 3.901555 1.556255 2.498125 4.472743 0.000000 8.004590 9.816370 5.311503 9.179267 11.279369 11.729101 2.457628 3.901265 2.494812 1.557543 4.481235 1.569239 0.000000 3.332319 5.450467 1.257762 5.691069 8.820927 8.466052 2.540714 1.560145 3.079095 3.972209 2.470958 4.539220 4.968567 0.000000 5.551697 7.382347 3.069081 7.015514 9.579227 9.683488 2.556315 1.556638 3.981166 3.165784 2.568771 4.997012 4.605899 2.501793 0.000000 4.116250 4.616401 3.591564 3.738372 6.521449 6.457473 3.668825 2.454431 3.902604 4.597616 1.520471 5.369354 5.712061 2.373223 3.463341 0.000000 2.799905 4.118643 2.471757 4.216796 7.460547 6.988383 3.637940 2.471620 3.843026 4.923367 2.429568 5.395111 5.935187 1.490124 3.454094 1.417136 0.000000 4.651883 4.108270 4.873214 2.485796 5.124896 5.113550 4.983809 3.827179 5.043082 5.764712 2.620121 6.453380 6.830121 3.711575 4.723402 1.405274 2.460603 0.000000 1.801621 2.806803 3.193199 3.687800 7.234982 6.333836 4.957509 3.867328 4.964614 6.302637 3.763832 6.512534 7.222057 2.644515 4.730506 2.450799 1.417127 2.850264 0.000000 4.119110 2.779843 5.267866 1.393636 4.786520 4.169413 6.008989 4.839074 5.937254 6.974605 3.880581 7.409199 7.969935 4.297612 5.715463 2.429996 2.826556 1.416850 2.458285 0.000000 2.784007 1.799858 4.577040 2.386056 6.002828 4.943066 5.997107 4.854824 5.902811 7.203207 4.327244 7.433593 8.139972 3.881711 5.718330 2.817272 2.442857 2.469675 1.407438 1.430417 0.000000 6.497306 4.343802 7.585041 1.456026 2.361684 2.493217 7.782639 6.679029 7.661104 8.419107 5.358852 8.972429 9.397625 6.503685 7.468799 4.267850 5.113301 2.863883 4.890514 2.433755 3.719834 0.000000 7.544615 4.899030 8.971177 2.408795 1.404480 1.239253 9.291120 8.189954 9.109641 9.929274 6.882500 10.404247 10.874469 7.940290 8.956435 5.763000 6.508660 4.366011 6.094237 3.714125 4.785554 1.523676 0.000000 5.745710 8.086933 2.709267 8.074991 10.831898 10.823426 1.110237 2.150970 2.163526 2.178285 3.537654 2.786625 2.797449 2.725738 2.703174 4.427075 4.088355 5.804163 5.302489 6.709003 6.496221 8.647520 10.147292 0.000000 5.755689 7.046307 4.021238 6.430176 8.778677 8.956765 2.198636 2.818586 1.108642 2.824955 2.795806 2.198300 3.029242 3.306675 4.293126 3.395060 3.646377 4.330173 4.733234 5.272952 5.443053 6.784929 8.211626 3.082178 0.000000 4.994660 6.996700 3.020717 7.111658 9.936712 9.747882 2.220167 3.021745 1.104033 3.409521 3.725771 2.226554 3.418767 2.883099 4.377884 4.053463 3.635012 5.187306 4.533077 5.846597 5.565887 7.772227 9.173232 2.448183 1.782736 0.000000 7.743778 9.582480 4.859188 8.867248 10.973590 11.466812 2.231182 3.036623 3.415144 1.104407 3.773388 3.418892 2.222222 4.425417 2.996875 5.196761 5.487642 6.390533 6.884557 7.618588 7.830503 9.062306 10.579589 2.483891 3.891276 4.295435 0.000000 7.452216 8.780561 5.037600 7.698062 9.532609 10.175398 2.191601 2.807785 2.820054 1.108896 2.815868 3.035326 2.201080 4.250815 3.419964 4.267132 4.903936 5.252264 6.289086 6.559321 7.001159 7.737643 9.228247 3.089305 2.775997 3.880988 1.782788 0.000000 5.863271 6.622774 4.331590 5.385046 7.422946 7.885986 2.651512 2.220600 2.817531 2.951649 1.106720 3.908610 3.968121 3.186644 3.397964 2.166837 3.141403 2.977157 4.398577 4.275707 4.851905 5.488321 6.989097 3.724394 2.138892 3.524917 3.721431 2.327679 0.000000 5.970213 6.668381 4.461126 5.355180 7.321013 7.825017 3.328037 2.221002 4.137525 3.564112 1.105946 5.252519 4.970760 3.289160 2.577220 2.180049 3.221067 2.938077 4.476456 4.268698 4.893880 5.413582 6.911685 4.186228 3.752164 4.758737 3.864272 2.993388 1.773462 0.000000 7.708592 9.251429 5.639782 8.719798 10.819195 11.125437 3.379612 4.688926 2.215549 3.281218 4.970724 1.104618 2.233438 5.293035 5.895184 5.779244 5.932796 6.692307 6.970385 7.624262 7.746705 8.991713 10.362319 3.851149 2.397043 2.799224 4.259798 3.531471 4.211434 5.756821 0.000000 7.292075 9.401893 4.853918 9.323542 11.831217 11.907179 2.999242 4.478797 2.197023 3.237012 5.291639 1.105126 2.209529 4.887677 5.472422 6.087270 5.883339 7.236642 6.906037 8.086431 7.938372 9.805190 11.227421 2.921811 3.055759 2.408973 3.971865 3.977474 4.858797 6.109194 1.775013 0.000000 8.499964 10.567719 5.612006 10.104836 12.313334 12.707677 3.007752 4.486891 3.241426 2.199166 5.308950 2.209475 1.105334 5.481824 4.945706 6.541190 6.618872 7.739406 7.892711 8.849623 8.915691 10.385155 11.875844 2.946628 3.977299 3.980530 2.403827 3.058049 4.934808 5.754810 2.955164 2.332599 0.000000 8.879254 10.453441 6.311098 9.559911 11.346235 11.988821 3.375865 4.682864 3.271351 2.215345 4.974744 2.233070 1.104825 5.848533 5.380807 6.254393 6.669287 7.233774 7.962583 8.437711 8.759320 9.624814 11.067829 3.861360 3.514440 4.255766 2.792788 2.397765 4.287452 5.352344 2.400554 2.960948 1.775038 0.000000 5.583769 7.819664 2.807541 7.803952 10.552942 10.511284 2.788232 2.196113 4.227988 3.515510 3.524234 5.127886 4.770308 2.723536 1.104426 4.283226 3.950476 5.602601 5.109855 6.465025 6.256531 8.381826 9.855912 2.470185 4.778925 4.465603 3.211612 4.056993 4.293949 3.667452 6.132542 5.386994 4.884658 5.670467 0.000000 6.618849 8.278322 4.092944 7.608454 9.848292 10.195630 2.816377 2.203512 4.303117 2.835209 2.878255 5.068005 4.349223 3.482737 1.104427 4.073816 4.350874 5.229783 5.681997 6.372985 6.564102 7.876577 9.369299 3.075742 4.568736 4.919337 2.401240 2.970999 3.504055 2.585308 5.930707 5.632601 4.663579 4.976491 1.795457 0.000000 5.325773 6.905114 3.389130 6.528537 9.083155 9.121322 3.529153 2.211884 4.828268 4.180145 2.778577 5.977436 5.653818 2.750359 1.106028 3.319375 3.331376 4.410284 4.446317 5.294087 5.309709 6.997844 8.433992 3.719753 4.994432 5.133448 4.022598 4.263547 3.794553 2.566918 6.822917 6.479590 6.041956 6.381363 1.788155 1.789201 0.000000 5.745483 4.970954 5.760946 2.775603 4.546106 5.022031 5.397900 4.331003 5.471708 5.908973 2.883509 6.747175 6.977820 4.541883 5.148127 2.170800 3.448349 1.093647 3.943864 2.191139 3.467190 2.558405 4.066214 6.325514 4.644563 5.793438 6.517931 5.213726 3.013979 2.916625 6.892356 7.636960 7.944138 7.226554 6.133495 5.446101 4.854662 0.000000 6.779931 4.901880 7.584848 2.128659 2.600735 3.178972 7.669608 6.468954 7.756677 8.202628 5.108622 9.061569 9.308367 6.455393 7.061954 4.177521 5.153208 2.835437 5.114117 2.753473 4.086593 1.108349 2.152621 8.537263 6.923258 7.971710 8.735126 7.480619 5.342699 4.944963 9.162328 9.931335 10.270230 9.524569 8.022006 7.382160 6.505637 2.335507 0.000000 6.790363 4.903562 7.600114 2.128581 2.591587 3.186136 7.445085 6.515150 7.178463 7.976339 5.118785 8.384381 8.833967 6.476608 7.452290 4.192307 5.168033 2.848038 5.124785 2.761065 4.093285 1.108213 2.153178 8.381921 6.215796 7.358671 8.698129 7.237414 5.026644 5.246223 8.293346 9.260392 9.865973 8.970486 8.394754 7.786476 7.132294 2.346261 1.798160 0.000000 9.520521 6.822707 10.831042 4.371845 0.995039 2.433986 10.878499 9.828860 10.689359 11.336799 8.415036 11.876631 12.254124 9.746379 10.545815 7.472807 8.359342 6.070355 8.043166 5.623867 6.755771 3.246990 1.976922 11.802381 9.722247 10.856119 11.968555 10.521890 8.409961 8.308732 11.739946 12.769318 13.292713 12.310381 11.509786 10.826510 10.024147 5.531530 3.519826 3.514315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3232382 0.1129226 0.0916200</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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 16653 NPrTT= 83156 LenC2= 13576 LenP2D= 41795.</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= 282 RedAO= T EigKep= 2.46D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 265 266 266 266 266 MxSgAt= 41 MxSgA2= 41.</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">-1877.67760228671</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.18590780256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.491694484149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.76616903136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.580261228796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.10323039855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337061367194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.16460340701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061373008460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.18692433411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022320927100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19001238495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003088050831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19055584724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000543462300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19062664073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070793485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19063498869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008347960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19076262689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127638197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19076777684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005149954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19076472411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003052727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19077016810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005443982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19077043838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19077044393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19077044423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19077044435</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">-1878.19077044436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1878.19077044</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">1.872894576341e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.943306832738e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.932220034553e+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=      260588 IEndB=      260588 NGot=   402653184 MDV=   402489043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402489043 LenY=   402409078</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">2.85716365e-01 2.68338366e+00 4.86452921e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 17 8 8 8 8 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003343565 -0.027910766 -0.017733528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025303727 -0.015631201 -0.012060945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036116332 -0.045364573 -0.026566883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026674031 -0.022104754 0.002829716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007414394 0.030596247 -0.007407405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024802016 -0.025267514 0.001980128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006063818 0.008412776 0.001899496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002548332 0.008529691 0.012042142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322415 -0.004328700 -0.018900788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014511936 0.000374048 0.006202557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001755853 -0.010848365 0.008568969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000658086 0.006261693 -0.015551155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012081255 0.009711268 0.000400065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011175059 0.023423295 0.014789131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002170773 -0.007389951 0.005590435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010275929 0.012487540 0.004977042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012629835 0.000331073 0.000765365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005655208 0.005758605 0.003614584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010618733 0.011258501 0.008590537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015089075 0.012164131 0.005471674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001307768 0.001422229 0.003460213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004039775 0.011343089 -0.000338611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011618764 -0.009246681 0.006734552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002271102 -0.005606879 -0.001100009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006985155 -0.000542528 0.008036622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003776876 -0.004634579 -0.003780752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003823799 -0.001530485 0.005722311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007181456 0.000265590 0.005128175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004262099 0.005919023 -0.002580522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002036017 0.001887247 0.006845792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002299847 0.004808395 -0.004200749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001788738 -0.000955148 -0.005792549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006179007 0.000115430 -0.000471889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002373181 0.006401150 0.001319612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003862108 -0.003136900 -0.003211782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001985701 0.005345668 0.001999836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003735926 -0.003413114 0.004510569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004475814 0.004875337 0.003173073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002085063 0.010914135 0.001295318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005118050 0.005584423 -0.003872476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010811108 -0.000278447 -0.002377869</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045364573</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011098845</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">-1878.22495652791</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22499828036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041752452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22500002735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001746986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545234109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452313744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545660870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004267602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545533820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001270496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545677500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001436797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545679564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545679651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545679682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545679675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22545679675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1878.22545680</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">1.871049826092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.808234824837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.865806152525e+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=      260588 IEndB=      260588 NGot=   402653184 MDV=   402489043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402489043 LenY=   402409078</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="282">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-100.713465 -100.712156 -18.836372 -18.833568 -18.795584 -18.755405 -10.067694 -10.010970 -10.004718 -9.993385 -9.988481 -9.987685 -9.949521 -9.938684 -9.936277 -9.927301 -9.919690 -9.903560 -9.893815 -9.893268 -9.891404 -9.889718 -9.888913 -9.192194 -9.190975 -7.018716 -7.017306 -7.004193 -7.003319 -7.003077 -7.001686 -1.045107 -1.015940 -0.966339 -0.951628 -0.845395 -0.802071 -0.784829 -0.768070 -0.746311 -0.727102 -0.696365 -0.688234 -0.639943 -0.636015 -0.630358 -0.619873 -0.584321 -0.556718 -0.548899 -0.518352 -0.508695 -0.503189 -0.488474 -0.477746 -0.474590 -0.455660 -0.439635 -0.433803 -0.431091 -0.425075 -0.414493 -0.407832 -0.403234 -0.395723 -0.392086 -0.380541 -0.375330 -0.367176 -0.361828 -0.358187 -0.352656 -0.350441 -0.344413 -0.333313 -0.326191 -0.319841 -0.312887 -0.302820 -0.296868 -0.293552 -0.293306 -0.287329 -0.284082 -0.283427 -0.277245 -0.273402 -0.271336 -0.261083 -0.259305 -0.234410 -0.222815 -0.200173 -0.099104 -0.077199 -0.065327 -0.050666 -0.013640 0.005111 0.012281 0.039356 0.061158 0.068069 0.075912 0.083393 0.085620 0.091308 0.099509 0.101586 0.107724 0.115478 0.119239 0.123218 0.127782 0.137537 0.140025 0.149595 0.151505 0.157996 0.163151 0.168028 0.173147 0.176136 0.182802 0.197786 0.205159 0.211303 0.214580 0.219252 0.220677 0.231391 0.233227 0.237921 0.245927 0.252636 0.256107 0.264069 0.265380 0.271335 0.272400 0.281581 0.284030 0.291831 0.293301 0.296471 0.309759 0.313343 0.320417 0.327755 0.329818 0.335617 0.341219 0.347797 0.354545 0.356132 0.363452 0.375326 0.377000 0.379422 0.382666 0.389449 0.394869 0.402755 0.417135 0.430347 0.433498 0.440192 0.448974 0.452351 0.465313 0.467154 0.469898 0.478329 0.480097 0.492819 0.506414 0.520585 0.523022 0.535025 0.541178 0.544347 0.571123 0.575603 0.582924 0.597115 0.605040 0.609558 0.611723 0.629976 0.643203 0.653765 0.662673 0.673447 0.680666 0.697376 0.711738 0.719037 0.727473 0.743945 0.753612 0.756861 0.759791 0.782564 0.810245 0.817270 0.824805 0.846787 0.855075 0.859433 0.899559 0.909169 0.919790 0.934199 0.937369 0.951117 0.957463 0.973159 0.982813 1.005093 1.014529 1.024612 1.030245 1.044601 1.051449 1.061476 1.069588 1.083941 1.099081 1.106515 1.117452 1.129581 1.152066 1.158953 1.169669 1.187120 1.190163 1.219590 1.224557 1.245712 1.256750 1.273894 1.293756 1.326113 1.377790 1.466865 1.505651 1.525063 1.551637 1.635884 1.752988 1.786708 5.857592 5.864281 5.891239 5.895193 5.918502 5.969654 8.797185 8.936771 22.271876 22.365919 22.485000 22.521865 22.541619 22.559249 22.585377 22.609827 22.622011 22.640215 22.658693 22.681701 22.692997 22.705455 22.722111 22.733022 22.793641 41.421706 41.488473 41.529643 41.574682 217.700778 217.854301</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">137.016854 137.016797 29.116331 29.115353 29.116921 29.116416 15.956873 15.955984 15.956883 15.955104 15.954184 15.954763 15.952701 15.952656 15.951032 15.957710 15.955301 15.958097 15.955935 15.957342 15.958613 15.958628 15.957169 21.398556 21.398456 20.478502 20.478573 20.497984 20.497429 20.499019 20.499122 2.500139 2.552846 2.864363 2.629892 1.859827 1.852770 2.645711 1.624622 1.767785 1.665349 1.966853 1.798791 1.397368 1.693851 1.432303 1.815535 1.770102 1.767469 1.589874 1.532173 1.533099 1.360892 1.522700 1.156214 1.499560 1.815207 1.249177 2.271399 1.115464 1.400631 1.804868 1.531138 1.658821 1.374618 1.653494 1.253068 1.090633 2.254396 1.679072 1.090037 1.594172 1.769795 1.360920 1.504472 1.875326 1.684367 1.607397 2.403136 1.696378 1.442205 1.306588 1.652983 1.846883 2.247443 1.359006 1.281928 1.264616 2.519103 2.510535 1.808957 1.911280 2.340023 1.927607 2.198414 1.728621 2.743610 1.958675 1.950729 2.932191 1.871797 1.374709 1.240171 1.659794 1.440803 1.142934 1.199881 1.165048 1.447543 1.220147 1.261417 1.388231 1.464765 2.111918 1.257170 1.269005 1.471730 1.632009 1.313309 2.115364 1.276345 1.373020 1.337358 1.539075 1.513977 1.565889 1.318635 1.737497 1.335033 1.427674 1.423345 1.734415 1.384729 1.802796 1.444646 1.261998 1.557313 1.371660 1.653094 1.516831 1.462957 1.327929 1.515985 1.579411 1.432765 1.586806 1.619939 1.507803 1.936029 1.840464 2.392037 1.883198 1.784610 1.925050 1.645405 2.258881 1.901941 1.757971 2.411562 1.524069 1.930778 2.035949 2.004818 1.736112 2.515460 2.088937 2.007621 2.154571 2.326754 2.706992 2.271136 2.262951 2.281023 2.670821 2.506858 2.027545 2.414181 2.433322 2.125843 2.705568 2.426770 2.356317 2.298439 2.662021 2.491308 2.283381 2.624037 2.344009 2.200393 2.927098 2.169210 2.458233 2.927131 1.863990 2.406149 2.556262 2.805120 2.854399 2.635709 2.705754 2.449230 2.629425 2.727750 2.585053 2.624605 2.493145 2.757974 2.833707 2.786376 2.869211 3.074053 2.738467 2.890669 2.950925 3.058946 3.007850 3.019524 3.012472 2.919052 2.746480 2.829613 3.015812 2.608230 2.837515 2.770785 3.001496 2.702861 3.073912 2.666174 2.640585 2.887714 3.018371 3.171171 3.061586 3.016242 2.931532 2.945472 2.875947 2.793315 3.088150 2.789911 2.948055 3.366565 3.328271 3.110485 3.061985 2.934922 4.820418 5.128206 5.241324 5.368956 16.517432 16.520149 16.513899 16.577980 16.579172 16.504673 34.863034 34.930477 57.408870 57.408263 57.415580 57.403425 57.393546 57.409382 57.406599 57.409426 57.409227 57.399147 57.395018 57.387117 57.395378 57.378246 57.398032 57.392006 57.389601 105.854772 105.844025 105.841951 105.841037 561.921912 562.089115</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.871049826092D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13967.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T10:23:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O O O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.100224 0.082078 -0.145977 -0.244669 -0.402321 -0.181906 -0.102445 0.300288 -0.510151 -0.528927 -0.714650 -0.457785 -0.455247 0.002240 -0.806482 0.426570 0.269755 -0.609830 -0.381547 0.584473 -0.486123 -0.337445 0.161369 0.266989 0.226507 0.240122 0.237709 0.223174 0.247652 0.254078 0.212886 0.231005 0.231490 0.211920 0.243916 0.233533 0.224881 0.260484 0.249539 0.247140 0.395482</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.75541 -10.06769 -10.01097 -10.00472 -9.99339 -9.98848 -9.98769 -9.94952 -9.93868 -9.93628 -9.92730 -9.91969 -9.90356 -9.89381 -9.89327 -9.89140 -9.88972 -9.88891 -9.19219 -9.19097 -7.01872 -7.01731 -7.00419 -7.00332 -7.00308 -7.00169 -1.04511 -1.01594 -0.96634 -0.95163 -0.84540 -0.80207 -0.78483 -0.76807 -0.74631 -0.72710 -0.69636 -0.68823 -0.63994 -0.63602 -0.63036 -0.61987 -0.58432 -0.55672 -0.54890 -0.51835 -0.50870 -0.50319 -0.48847 -0.47775 -0.47459 -0.45566 -0.43964 -0.43380 -0.43109 -0.42508 -0.41449 -0.40783 -0.40323 -0.39572 -0.39209 -0.38054 -0.37533 -0.36718 -0.36183 -0.35819 -0.35266 -0.35044 -0.34441 -0.33331 -0.32619 -0.31984 -0.31289 -0.30282 -0.29687 -0.29355 -0.29331 -0.28733 -0.28408 -0.28343 -0.27724 -0.27340 -0.27134 -0.26108 -0.25930 -0.23441 -0.22282 -0.20017</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.09910 -0.07720 -0.06533 -0.05067 -0.01364 0.00511 0.01228 0.03936 0.06116 0.06807 0.07591 0.08339 0.08562 0.09131 0.09951 0.10159 0.10772 0.11548 0.11924 0.12322 0.12778 0.13754 0.14003 0.14960 0.15151 0.15800 0.16315 0.16803 0.17315 0.17614 0.18280 0.19779 0.20516 0.21130 0.21458 0.21925 0.22068 0.23139 0.23323 0.23792 0.24593 0.25264 0.25611 0.26407 0.26538 0.27134 0.27240 0.28158 0.28403 0.29183 0.29330 0.29647 0.30976 0.31334 0.32042 0.32776 0.32982 0.33562 0.34122 0.34780 0.35454 0.35613 0.36345 0.37533 0.37700 0.37942 0.38267 0.38945 0.39487 0.40276 0.41714 0.43035 0.43350 0.44019 0.44897 0.45235 0.46531 0.46715 0.46990 0.47833 0.48010 0.49282 0.50641 0.52059 0.52302 0.53502 0.54118 0.54435 0.57112 0.57560 0.58292 0.59712 0.60504 0.60956 0.61172 0.62998 0.64320 0.65377 0.66267 0.67345 0.68067 0.69738 0.71174 0.71904 0.72747 0.74394 0.75361 0.75686 0.75979 0.78256 0.81025 0.81727 0.82480 0.84679 0.85507 0.85943 0.89956 0.90917 0.91979 0.93420 0.93737 0.95112 0.95746 0.97316 0.98281 1.00509 1.01453 1.02461 1.03025 1.04460 1.05145 1.06148 1.06959 1.08394 1.09908 1.10651 1.11745 1.12958 1.15207 1.15895 1.16967 1.18712 1.19016 1.21959 1.22456 1.24571 1.25675 1.27389 1.29376 1.32611 1.37779 1.46686 1.50565 1.52506 1.55164 1.63588 1.75299 1.78671 5.85759 5.86428 5.89124 5.89519 5.91850 5.96965 8.79718 8.93677 22.27188 22.36592 22.48500 22.52187 22.54162 22.55925 22.58538 22.60983 22.62201 22.64021 22.65869 22.68170 22.69300 22.70546 22.72211 22.73302 22.79364 41.42171 41.48847 41.52964 41.57468 217.70078 217.85430</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">0.74385 1.22398 0.97519 1.00902 1.10077 0.91010 1.80321 1.78538 1.79844 0.22672 0.22868 0.22777 0.93581 0.70219 0.86707 0.90709 0.62606 0.88013 0.74385 1.22399 0.97507 1.00938 1.09814 0.91438 1.79166 1.79599 1.79941 0.22795 0.22765 0.22777 0.78518 0.83984 0.87886 0.71621 0.79740 0.89661 1.13254 0.85911 0.97877 0.85866 1.24378 1.09737 1.02514 0.35170 0.27614 0.34310 1.13234 0.85930 0.94932 0.90239 1.05847 1.10523 1.26702 0.25944 0.26473 0.41861 1.13237 0.85940 0.95317 0.89036 1.07928 1.12300 1.24312 0.29658 0.35781 0.48927 1.13258 0.85909 0.98466 0.84956 1.19954 1.14157 1.02383 0.31844 0.32769 0.33981 1.17437 0.81404 0.72359 0.59146 0.86308 0.89234 0.84892 0.09546 0.06792 -0.01121 1.17436 0.81383 0.72017 0.56808 0.86900 0.84503 0.86202 -0.01966 -0.04535 -0.02119 1.17430 0.81417 0.72150 0.65161 0.88398 0.90082 0.87114 0.13718 0.20037 0.13514 1.17431 0.81414 0.72110 0.65663 0.89017 0.86921 0.89299 0.17750 0.14897 0.16919 1.17423 0.81407 0.71672 0.71420 0.85499 0.90651 0.92668 0.14658 0.18496 0.24797 1.17432 0.81424 0.72369 0.62468 0.86905 0.89517 0.88119 0.13736 0.17546 0.13881 1.17433 0.81424 0.72362 0.62383 0.89867 0.91143 0.83393 0.18311 0.19343 0.07471 1.17464 0.81359 0.78707 0.35846 0.88895 0.84198 0.72722 0.11912 0.12252 0.15633 1.17425 0.81421 0.72356 0.72617 0.91933 0.92326 0.86189 0.23981 0.23013 0.16057 1.17442 0.81364 0.75708 0.44531 0.92253 0.87921 0.77085 -0.12547 -0.14510 0.11861 1.17428 0.81373 0.74614 0.45629 0.90968 0.88839 0.83510 -0.03594 -0.19742 0.12280 1.17424 0.81399 0.73881 0.57645 0.90914 0.91008 0.84350 0.10916 0.23755 0.27104 1.17443 0.81379 0.73293 0.75946 0.92650 0.79930 0.82047 0.08945 0.00512 0.18804 1.17444 0.81390 0.77595 0.26743 0.78157 0.90873 0.84287 0.01053 -0.18789 0.09877 1.17436 0.81390 0.72675 0.75962 0.85235 0.85677 0.86021 0.03551 0.12244 0.21030 1.17432 0.81415 0.74689 0.64037 0.88957 0.78580 0.94625 0.10515 0.07707 0.15753 1.17465 0.81392 0.80745 0.23328 0.91249 0.77989 0.73712 0.13543 0.08988 0.15387 0.51375 0.24717 0.51675 0.28735 0.51484 0.24109 0.51660 0.25494 0.51665 0.27771 0.50950 0.24970 0.51053 0.24503 0.51586 0.27863 0.51587 0.26026 0.51610 0.26123 0.51571 0.28000 0.50867 0.24583 0.51184 0.26069 0.51071 0.26635 0.51464 0.21907 0.50558 0.23950 0.50560 0.23919 0.46995 0.13488</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O O O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.048527 0.050676 -0.166305 -0.216845 -0.424357 -0.176780 -0.059975 0.233706 -0.490211 -0.514211 -0.686909 -0.433970 -0.431303 0.010107 -0.773186 0.388919 0.286935 -0.583970 -0.309511 0.513714 -0.412214 -0.337084 0.162010 0.239078 0.195908 0.244072 0.228468 0.205636 0.240799 0.244442 0.205512 0.223868 0.222661 0.204293 0.245499 0.227465 0.222942 0.266289 0.254924 0.255209 0.395167</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">-1.71056672e-01 2.84809510e+00 1.32417765e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4348 7.2391 3.3657</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9951</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.0487 -153.1877 -146.9430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3927 -6.1710 -2.1202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6778 -4.4612 1.7835 -10.3927 -6.1710 -2.1202</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.7721 128.1362 82.0152 -39.8720 169.5488 85.0030 8.1771 33.5593 29.8415 -11.0366</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9836.0057 -3123.4131 -1123.6017 -1098.5060 -245.6998 -309.8893 -337.6003 98.6097 -317.2205 -2084.4690 -1903.4847 -702.0523 -61.0279 42.9289 -107.4379</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1878.2254568</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.788E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.547E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.9908446,-3.3168162,1.3259716,-7.7267302,-4.5879519,-1.5762846</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H18Cl2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1710567 2.8480951 1.3241776</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.07658742"
                        y3="-3.53771691"
                        z3="-1.40240042">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000157 -0.000002659 -0.000001181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013418 0.000008183 0.000007770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001307 -0.000003500 -0.000000896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008918 -0.000014049 -0.000010872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002123 0.000019275 0.000006180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000462 0.000001487 0.000000826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004365 0.000005954 -0.000012837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002714 -0.000010880 0.000015007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007324 -0.000009629 -0.000006032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008202 -0.000002561 0.000008674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002702 0.000006829 -0.000000739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009475 0.000006233 0.000004794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016235 -0.000001444 -0.000009561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016154 0.000004863 0.000005188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001150 0.000006886 -0.000004352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003498 -0.000002785 -0.000003914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008965 0.000003491 -0.000001931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002085 -0.000001672 -0.000000527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005936 0.000006254 0.000010795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003652 0.000000272 0.000013872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021689 -0.000019775 -0.000018146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001726 0.000021258 0.000009573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004432 -0.000030243 -0.000011062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000260 -0.000001206 0.000000895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000963 0.000004786 0.000007930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002748 0.000001457 -0.000004299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000934 -0.000002214 -0.000000663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000412 0.000002811 0.000002963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000252 0.000001325 -0.000000788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000635 -0.000000695 0.000001798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005619 -0.000002855 -0.000008182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001842 -0.000009073 0.000004114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002895 0.000009698 -0.000000781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009826 0.000002575 0.000000690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002557 0.000000009 0.000004751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000687 0.000003225 -0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000410 -0.000000359 0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000203 0.000003126 -0.000003986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003213 0.000000170 -0.000001451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003448 -0.000001919 -0.000001968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003279 -0.000002652 -0.000002873</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.17773795"
                        y3="-2.57489301"
                        z3="-1.31249678"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.65227977"
                        y3="-2.25611252"
                        z3="-0.43176516"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.5794919"
                        y3="0.01616163"
                        z3="-0.07771659"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.88912899"
                        y3="2.61981624"
                        z3="0.93935269"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.29996881"
                        y3="0.56800264"
                        z3="-0.09551746"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.73524312"
                        y3="0.52436427"
                        z3="-0.06184084"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.54592975"
                        y3="-0.07041435"
                        z3="0.75521318"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.39738677"
                        y3="0.98904807"
                        z3="-1.50465698"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.41536767"
                        y3="1.77729728"
                        z3="0.55263852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.33748898"
                        y3="0.89746493"
                        z3="0.94474365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.62674542"
                        y3="1.84039143"
                        z3="-1.93572744"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.28079478"
                        y3="2.3561206"
                        z3="-0.60578272"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95894015"
                        y3="-1.29169226"
                        z3="-0.01807614"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05167725"
                        y3="-0.60750347"
                        z3="2.12593421"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.12111256"
                        y3="0.13891705"
                        z3="0.43792439"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.48451783"
                        y3="-1.10741563"
                        z3="-0.13028924"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.2189045"
                        y3="0.56008936"
                        z3="0.47991385"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.5169144"
                        y3="-1.94968711"
                        z3="-0.67431241"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.21894986"
                        y3="-0.28528676"
                        z3="-0.06111466"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.86410866"
                        y3="-1.54365296"
                        z3="-0.6413689"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.9892401"
                        y3="1.28561756"
                        z3="0.50589302"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.50485063"
                        y3="1.38714758"
                        z3="0.38670299"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4895836"
                        y3="-0.28644824"
                        z3="-0.14045019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.48332284"
                        y3="1.61639718"
                        z3="-1.50203595"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.21173305"
                        y3="0.13943555"
                        z3="-2.18478869"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.02015594"
                        y3="1.54808352"
                        z3="1.44785174"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.64250964"
                        y3="2.51242219"
                        z3="0.85584152"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.46996761"
                        y3="1.83332821"
                        z3="0.36903581"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.21242085"
                        y3="1.19362609"
                        z3="2.00293262"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.33331287"
                        y3="2.66967565"
                        z3="-2.60383376"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.34463618"
                        y3="1.21488524"
                        z3="-2.49668876"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.32059309"
                        y3="1.98999202"
                        z3="-0.52495438"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.32548974"
                        y3="3.45930646"
                        z3="-0.56551884"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.81999267"
                        y3="-1.38504925"
                        z3="1.96823125"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.49085723"
                        y3="0.20897852"
                        z3="2.72613096"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.22608125"
                        y3="-1.05644398"
                        z3="2.70915113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.47660443"
                        y3="1.52599244"
                        z3="0.92340679"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.71173483"
                        y3="1.3485695"
                        z3="1.57709159"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.5315424"
                        y3="2.14356587"
                        z3="-0.02568439"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.87727572"
                        y3="2.72131936"
                        z3="0.88133077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.08549999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10,20H,2-5,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,18,11,22,16,7,20,23,17,21,19,14,8,2,1,5,6,3,4/E:(2,3)(4,5)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:41ClClO1OOO1CCCCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10s12;s3s8;s8;s11;s14s16;s16;s1s17;s4s18;s2s19s20;s4;s5s6s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s22;s22;s5;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003667</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H18Cl2O4)]</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="-0.07659"
                        y3="-3.53772"
                        z3="-1.4024"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.17774"
                        y3="-2.57489"
                        z3="-1.3125"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.65228"
                        y3="-2.25611"
                        z3="-0.43177"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.57949"
                        y3="0.01616"
                        z3="-0.07772"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.88913"
                        y3="2.61982"
                        z3="0.93935"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.29997"
                        y3="0.5680"
                        z3="-0.09552"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.73524"
                        y3="0.52436"
                        z3="-0.06184"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.54593"
                        y3="-0.07041"
                        z3="0.75521"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.39739"
                        y3="0.98905"
                        z3="-1.50466"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.41537"
                        y3="1.7773"
                        z3="0.55264"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.33749"
                        y3="0.89747"
                        z3="0.94474"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.62675"
                        y3="1.84039"
                        z3="-1.93573"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.2808"
                        y3="2.35612"
                        z3="-0.60578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95894"
                        y3="-1.29169"
                        z3="-0.01808"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05168"
                        y3="-0.6075"
                        z3="2.12593"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.12111"
                        y3="0.13892"
                        z3="0.43792"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.48452"
                        y3="-1.10742"
                        z3="-0.13029"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.21891"
                        y3="0.56009"
                        z3="0.47991"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.51691"
                        y3="-1.94969"
                        z3="-0.67431"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.21895"
                        y3="-0.28529"
                        z3="-0.06112"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.86411"
                        y3="-1.54365"
                        z3="-0.64137"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.98924"
                        y3="1.28562"
                        z3="0.50589"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.50485"
                        y3="1.38715"
                        z3="0.3867"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.48958"
                        y3="-0.28645"
                        z3="-0.14045"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.48332"
                        y3="1.6164"
                        z3="-1.50204"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.21173"
                        y3="0.13944"
                        z3="-2.18479"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.02016"
                        y3="1.54808"
                        z3="1.44785"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.64251"
                        y3="2.51242"
                        z3="0.85584"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.46997"
                        y3="1.83333"
                        z3="0.36904"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.21242"
                        y3="1.19363"
                        z3="2.00293"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.33331"
                        y3="2.66968"
                        z3="-2.60383"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.34464"
                        y3="1.21488"
                        z3="-2.49669"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.32059"
                        y3="1.98999"
                        z3="-0.52495"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.32549"
                        y3="3.45931"
                        z3="-0.56552"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.81999"
                        y3="-1.38505"
                        z3="1.96823"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.49086"
                        y3="0.20898"
                        z3="2.72613"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.22608"
                        y3="-1.05644"
                        z3="2.70915"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.4766"
                        y3="1.52599"
                        z3="0.92341"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.71174"
                        y3="1.34857"
                        z3="1.57709"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.53154"
                        y3="2.14357"
                        z3="-0.02568"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.87728"
                        y3="2.72132"
                        z3="0.88133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.08549999999974</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/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10,20H,2-5,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,18,11,22,16,7,20,23,17,21,19,14,8,2,1,5,6,3,4/E:(2,3)(4,5)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:41ClClO1OOO1CCCCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10s12;s3s8;s8;s11;s14s16;s16;s1s17;s4s18;s2s19s20;s4;s5s6s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s22;s22;s5;/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-25637.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=000003667-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000003667</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 16 16 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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">0.000126 0.000048 0.091639 0.026803</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">-1.340993e-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">2193.1533612951</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.076587"
                                 y3="-3.537717"
                                 z3="-1.4024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.177738"
                                 y3="-2.574893"
                                 z3="-1.312497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.65228"
                                 y3="-2.256113"
                                 z3="-0.431765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.579492"
                                 y3="0.016162"
                                 z3="-0.077717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.889129"
                                 y3="2.619816"
                                 z3="0.939353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.299969"
                                 y3="0.568003"
                                 z3="-0.095517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.735243"
                                 y3="0.524364"
                                 z3="-0.061841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.54593"
                                 y3="-0.070414"
                                 z3="0.755213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.397387"
                                 y3="0.989048"
                                 z3="-1.504657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.415368"
                                 y3="1.777297"
                                 z3="0.552639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.337489"
                                 y3="0.897465"
                                 z3="0.944744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.626745"
                                 y3="1.840391"
                                 z3="-1.935727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.280795"
                                 y3="2.356121"
                                 z3="-0.605783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.95894"
                                 y3="-1.291692"
                                 z3="-0.018076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.051677"
                                 y3="-0.607503"
                                 z3="2.125934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.121113"
                                 y3="0.138917"
                                 z3="0.437924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.484518"
                                 y3="-1.107416"
                                 z3="-0.130289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.218905"
                                 y3="0.560089"
                                 z3="0.479914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.516914"
                                 y3="-1.949687"
                                 z3="-0.674312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.21895"
                                 y3="-0.285287"
                                 z3="-0.061115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.864109"
                                 y3="-1.543653"
                                 z3="-0.641369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.98924"
                                 y3="1.285618"
                                 z3="0.505893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.504851"
                                 y3="1.387148"
                                 z3="0.386703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.489584"
                                 y3="-0.286448"
                                 z3="-0.14045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.483323"
                                 y3="1.616397"
                                 z3="-1.502036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.211733"
                                 y3="0.139436"
                                 z3="-2.184789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.020156"
                                 y3="1.548084"
                                 z3="1.447852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.64251"
                                 y3="2.512422"
                                 z3="0.855842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.469968"
                                 y3="1.833328"
                                 z3="0.369036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.212421"
                                 y3="1.193626"
                                 z3="2.002933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.333313"
                                 y3="2.669676"
                                 z3="-2.603834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.344636"
                                 y3="1.214885"
                                 z3="-2.496689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.320593"
                                 y3="1.989992"
                                 z3="-0.524954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.32549"
                                 y3="3.459306"
                                 z3="-0.565519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.819993"
                                 y3="-1.385049"
                                 z3="1.968231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.490857"
                                 y3="0.208979"
                                 z3="2.726131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.226081"
                                 y3="-1.056444"
                                 z3="2.709151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.476604"
                                 y3="1.525992"
                                 z3="0.923407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.711735"
                                 y3="1.34857"
                                 z3="1.577092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.531542"
                                 y3="2.143566"
                                 z3="-0.025684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.877276"
                                 y3="2.721319"
                                 z3="0.881331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.08549999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10,20H,2-5,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,18,11,22,16,7,20,23,17,21,19,14,8,2,1,5,6,3,4/E:(2,3)(4,5)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:41ClClO1OOO1CCCCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10s12;s3s8;s8;s11;s14s16;s16;s1s17;s4s18;s2s19s20;s4;s5s6s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.248423 0.000000 3.167232 5.904779 0.000000 5.162866 2.898216 6.642557 0.000000 8.785480 6.277537 9.930273 3.625999 0.000000 7.569370 4.594253 9.393160 2.775940 2.334455 0.000000 5.729542 7.678466 3.006777 7.332385 9.900598 10.035363 0.000000 4.853358 6.580898 2.489479 6.182399 8.855589 8.909615 1.560706 0.000000 5.707062 7.481368 3.498193 7.187455 9.740224 9.808245 1.552996 2.637129 0.000000 7.228362 8.948494 4.510646 8.210769 10.346113 10.802821 1.552416 2.636261 2.426950 0.000000 5.213400 6.126964 3.683545 5.098904 7.429033 7.715015 2.627098 1.559821 3.201739 3.225088 0.000000 7.164483 8.988498 4.789756 8.609433 10.929647 11.153404 2.457265 3.901554 1.556254 2.498125 4.472743 0.000000 8.004590 9.816370 5.311504 9.179267 11.279370 11.729102 2.457628 3.901265 2.494812 1.557544 4.481236 1.569239 0.000000 3.332319 5.450467 1.257763 5.691069 8.820927 8.466052 2.540714 1.560145 3.079095 3.972209 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H18Cl2O4</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="0.084905"
                                 y3="3.513955"
                                 z3="-0.209817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.12622"
                                 y3="2.413246"
                                 z3="-0.511634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.693858"
                                 y3="2.14378"
                                 z3="0.447796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.401555"
                                 y3="-0.440869"
                                 z3="-0.089883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.576143"
                                 y3="-3.338968"
                                 z3="0.051728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.084591"
                                 y3="-1.098602"
                                 z3="-0.362908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.928582"
                                 y3="-0.567341"
                                 z3="0.040382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.690829"
                                 y3="-0.29431"
                                 z3="0.951001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.646905"
                                 y3="-0.610959"
                                 z3="-1.486232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.667851"
                                 y3="-1.909005"
                                 z3="0.292203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.536987"
                                 y3="-1.334505"
                                 z3="0.810693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.93184"
                                 y3="-1.238924"
                                 z3="-2.099852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.588172"
                                 y3="-2.084142"
                                 z3="-0.952096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.049504"
                                 y3="1.067671"
                                 z3="0.541412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.137316"
                                 y3="-0.152267"
                                 z3="2.435451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.288989"
                                 y3="-0.523271"
                                 z3="0.50048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.590755"
                                 y3="0.850618"
                                 z3="0.328318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.024939"
                                 y3="-1.004707"
                                 z3="0.371595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.446818"
                                 y3="1.763343"
                                 z3="0.014273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.061366"
                                 y3="-0.089811"
                                 z3="0.061358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.768606"
                                 y3="1.298639"
                                 z3="-0.119171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.748543"
                                 y3="-1.843623"
                                 z3="0.088705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.25306"
                                 y3="-1.981605"
                                 z3="-0.108726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.636078"
                                 y3="0.268024"
                                 z3="0.225425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.77086"
                                 y3="-1.256906"
                                 z3="-1.696909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.425853"
                                 y3="0.388747"
                                 z3="-1.899283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.240466"
                                 y3="-1.918783"
                                 z3="1.236518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.933032"
                                 y3="-2.737913"
                                 z3="0.343223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.73487"
                                 y3="-2.055996"
                                 z3="-0.004858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.40833"
                                 y3="-1.929973"
                                 z3="1.733721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.700267"
                                 y3="-1.852992"
                                 z3="-2.988377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.62326"
                                 y3="-0.442971"
                                 z3="-2.431065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.603197"
                                 y3="-1.705793"
                                 z3="-0.732233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.695915"
                                 y3="-3.148151"
                                 z3="-1.229427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.862258"
                                 y3="0.674874"
                                 z3="2.535725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.611083"
                                 y3="-1.084564"
                                 z3="2.790592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.275687"
                                 y3="0.067097"
                                 z3="3.093306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.234975"
                                 y3="-2.06918"
                                 z3="0.50887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.489156"
                                 y3="-2.19989"
                                 z3="1.105676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.231442"
                                 y3="-2.487218"
                                 z3="-0.650571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.555402"
                                 y3="-3.468377"
                                 z3="-0.068311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a41" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.08549999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10,20H,2-5,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,18,11,22,16,7,20,23,17,21,19,14,8,2,1,5,6,3,4/E:(2,3)(4,5)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:41ClClO1OOO1CCCCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10s12;s3s8;s8;s11;s14s16;s16;s1s17;s4s18;s2s19s20;s4;s5s6s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3232382 0.1129226 0.0916200</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= 16653 NPrTT= 83156 LenC2= 13576 LenP2D= 41795.</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= 282 RedAO= T EigKep= 2.46D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 265 265 266 266 266 MxSgAt= 41 MxSgA2= 41.</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">-1877.75368807240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.13415706571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.619531006698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.71143582543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.577278759721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.98735124513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275915419699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.19534670820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207995463074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.21350249048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018155782282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22302190974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009519419255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22507750809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002055598351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22524158188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164073788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22526126634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019684467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22526311863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001852286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544354874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180430107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544814791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004599176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544510177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003046146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544859652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003494752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544873907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544874042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544874046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544874048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.22544874049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1878.22544874</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">1.871049881457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.808234798546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.865806107053e+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=      261052 IEndB=      261052 NGot=   402653184 MDV=   402488579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402488579 LenY=   402408614</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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 402652488 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= 710000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 5.49D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.58D+02 3.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 9.45D-01 9.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.82D-03 4.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 6.07D-07 6.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 6.57D-11 6.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.06D-14 1.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 596 with 126 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 221.69 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">298.260 1.465 227.683 -13.184 -12.132 139.126</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">496.441 -22.226 468.625 -38.714 -38.432 220.662</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">PT6205.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-12T10:49:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.71347 -100.71215 -18.83637 -18.83357 -18.79559 -18.75540 -10.06770 -10.01097 -10.00472 -9.99339 -9.98849 -9.98769 -9.94953 -9.93868 -9.93629 -9.92730 -9.91968 -9.90355 -9.89381 -9.89327 -9.89141 -9.88972 -9.88891 -9.19220 -9.19097 -7.01872 -7.01730 -7.00420 -7.00331 -7.00308 -7.00168 -1.04511 -1.01594 -0.96634 -0.95162 -0.84540 -0.80207 -0.78483 -0.76807 -0.74631 -0.72710 -0.69637 -0.68823 -0.63994 -0.63602 -0.63036 -0.61987 -0.58432 -0.55672 -0.54890 -0.51835 -0.50870 -0.50319 -0.48848 -0.47775 -0.47459 -0.45566 -0.43963 -0.43380 -0.43109 -0.42507 -0.41449 -0.40783 -0.40323 -0.39572 -0.39209 -0.38054 -0.37533 -0.36718 -0.36183 -0.35818 -0.35266 -0.35044 -0.34441 -0.33331 -0.32619 -0.31984 -0.31289 -0.30282 -0.29687 -0.29355 -0.29331 -0.28733 -0.28408 -0.28343 -0.27724 -0.27340 -0.27133 -0.26108 -0.25930 -0.23441 -0.22282 -0.20017</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.09911 -0.07720 -0.06533 -0.05067 -0.01364 0.00511 0.01228 0.03936 0.06116 0.06807 0.07591 0.08340 0.08562 0.09131 0.09951 0.10159 0.10773 0.11547 0.11924 0.12322 0.12778 0.13753 0.14003 0.14959 0.15151 0.15800 0.16315 0.16804 0.17315 0.17613 0.18280 0.19779 0.20516 0.21129 0.21458 0.21925 0.22067 0.23139 0.23322 0.23792 0.24592 0.25264 0.25610 0.26405 0.26538 0.27133 0.27240 0.28158 0.28403 0.29183 0.29329 0.29646 0.30977 0.31335 0.32042 0.32776 0.32983 0.33562 0.34122 0.34780 0.35452 0.35615 0.36346 0.37532 0.37699 0.37942 0.38266 0.38944 0.39487 0.40276 0.41712 0.43035 0.43348 0.44021 0.44897 0.45237 0.46530 0.46716 0.46989 0.47833 0.48009 0.49281 0.50642 0.52058 0.52301 0.53502 0.54117 0.54437 0.57113 0.57562 0.58293 0.59712 0.60505 0.60956 0.61172 0.62998 0.64320 0.65377 0.66267 0.67344 0.68067 0.69736 0.71174 0.71902 0.72746 0.74395 0.75361 0.75686 0.75978 0.78256 0.81026 0.81726 0.82482 0.84678 0.85508 0.85943 0.89956 0.90917 0.91980 0.93420 0.93738 0.95111 0.95746 0.97316 0.98282 1.00508 1.01451 1.02461 1.03025 1.04460 1.05145 1.06148 1.06959 1.08394 1.09909 1.10651 1.11745 1.12958 1.15206 1.15893 1.16965 1.18711 1.19015 1.21959 1.22456 1.24573 1.25677 1.27390 1.29375 1.32613 1.37779 1.46687 1.50567 1.52506 1.55164 1.63585 1.75297 1.78670 5.85757 5.86425 5.89122 5.89519 5.91850 5.96963 8.79718 8.93677 22.27187 22.36592 22.48500 22.52186 22.54162 22.55925 22.58538 22.60983 22.62201 22.64022 22.65870 22.68170 22.69300 22.70546 22.72211 22.73302 22.79364 41.42170 41.48847 41.52964 41.57469 217.70078 217.85430</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O O O 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">0.048510 0.050679 -0.166321 -0.216880 -0.424370 -0.176783 -0.059855 0.233756 -0.490252 -0.514183 -0.686734 -0.433973 -0.431370 0.010135 -0.773113 0.389127 0.286361 -0.584070 -0.309413 0.513953 -0.412230 -0.337141 0.162035 0.239038 0.195914 0.244077 0.228454 0.205634 0.240748 0.244405 0.205521 0.223870 0.222682 0.204308 0.245488 0.227455 0.222925 0.266297 0.254936 0.255213 0.395166</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O O O O 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="23">0.048510 0.050679 -0.166321 -0.216880 -0.029204 -0.176783 0.179183 0.233756 -0.050260 -0.080095 -0.201582 -0.004582 -0.004381 0.010135 -0.077244 0.389127 0.286361 -0.317773 -0.309413 0.513953 -0.412230 0.173009 0.162035</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">3.22152965e-02 -3.11428472e+00 4.41581009e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98260352e+02 1.46468062e+00 2.27683063e+02 -1.31840315e+01 -1.21321085e+01 1.39125942e+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">-49.1847 -6.5807 -0.0010 -0.0002 0.0011 4.8779 6.0832 9.0574 22.7042</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">-49.1737 7.0195 22.6973 27.5313 51.8350 58.8277 74.2839 79.3475 104.1206 128.5313 137.9977 159.0246 161.8092 186.9923 200.5164 223.2629 233.5112 241.1155 250.5317 263.7282 288.5597 320.3842 328.3775 345.1699 389.6468 412.5913 445.7847 464.6493 508.1132 511.2904 541.8256 557.7082 594.4348 599.5498 617.5761 620.1855 626.9402 651.7216 679.2933 718.4665 728.4076 762.0921 786.7038 808.8528 833.3250 843.2645 850.4200 880.1365 888.1304 899.7521 920.5245 954.7752 959.7754 965.3422 972.6611 984.5042 997.9409 1003.8885 1033.1088 1068.2167 1070.7226 1072.7254 1096.0029 1127.0716 1137.0065 1152.0828 1178.6121 1192.3853 1198.8260 1207.6919 1213.2977 1225.6082 1228.1750 1255.1023 1269.8160 1272.6700 1288.1312 1289.4686 1299.3309 1303.1967 1310.9132 1341.1449 1367.2299 1381.1452 1384.7713 1399.4052 1431.0656 1449.6323 1456.4250 1463.8564 1472.7582 1474.1267 1474.7795 1478.0903 1491.8019 1562.1361 1590.4774 1630.6002 1710.5971 2968.6491 2973.2317 2973.6607 2978.7452 2986.5029 2988.8216 2996.2679 3012.7524 3033.9802 3035.8255 3040.9081 3055.1429 3060.1265 3073.8825 3079.4726 3088.4547 3156.4558 3529.2698</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">1.6163 4.4423 12.9499 7.0162 7.7267 4.4283 6.8491 4.1397 5.1888 2.7956 3.2620 6.0395 5.0258 8.2136 20.8209 2.9318 5.6496 4.7574 2.6873 1.4184 5.0486 4.3924 6.9218 3.3120 8.1415 4.7179 4.8538 2.5837 4.1005 1.7738 4.0779 5.4940 6.2410 5.9200 4.8111 2.9183 1.5236 4.5089 6.8259 5.3125 3.0050 1.5802 4.2510 1.5726 4.6930 1.7131 3.9310 4.0611 2.7880 2.5030 1.8810 1.9149 4.2980 1.4195 1.6111 3.6539 1.8699 1.8769 3.2476 3.6890 2.4918 2.5142 2.8890 1.8860 3.4922 2.2282 1.4425 1.4920 1.5607 1.0756 1.5522 1.9926 1.2496 1.7100 1.3175 1.8822 1.2950 4.1610 1.3073 1.4344 1.4125 1.4892 2.5442 1.2479 4.6915 3.7699 2.3889 1.0875 1.3490 1.0861 1.0750 1.0800 1.0684 1.0578 1.0996 8.3353 8.3472 11.6759 9.5022 1.0738 1.0555 1.0668 1.0351 1.0697 1.0601 1.0605 1.0649 1.1045 1.1007 1.0988 1.0992 1.1010 1.0995 1.1045 1.1006 1.0913 1.0644</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0023 0.0001 0.0039 0.0031 0.0122 0.0090 0.0223 0.0154 0.0331 0.0272 0.0366 0.0900 0.0775 0.1692 0.4932 0.0861 0.1815 0.1630 0.0994 0.0581 0.2477 0.2656 0.4398 0.2325 0.7283 0.4732 0.5683 0.3287 0.6237 0.2732 0.7054 1.0068 1.2993 1.2538 1.0811 0.6613 0.3528 1.1284 1.8558 1.6157 0.9394 0.5407 1.5501 0.6062 1.9201 0.7177 1.6750 1.8535 1.2957 1.1939 0.9391 1.0285 2.3327 0.7794 0.8980 2.0866 1.0972 1.1144 2.0422 2.4801 1.6831 1.7046 2.0446 1.4115 2.6599 1.7425 1.1806 1.2499 1.3216 0.9243 1.3463 1.7635 1.1106 1.5871 1.2516 1.7961 1.2660 4.0763 1.3004 1.4353 1.4302 1.5782 2.8022 1.4025 5.3005 4.3498 2.8824 1.3464 1.6859 1.3713 1.3738 1.3827 1.3691 1.3616 1.4418 11.9842 12.4408 18.2909 16.3821 5.5754 5.4976 5.5579 5.4113 5.6215 5.5797 5.6097 5.6947 5.9901 5.9771 5.9866 6.0450 6.0746 6.1211 6.1710 6.1852 6.4060 7.8113</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0126 0.0391 0.9701 0.0688 0.2248 0.5734 0.7366 0.2046 2.3688 8.3209 0.2110 1.6567 1.2966 0.2774 0.1760 0.2814 0.4377 0.1876 0.2507 0.0907 5.3338 0.3979 0.1102 1.2577 2.2823 10.7171 10.7691 4.6636 14.0418 45.2913 0.1317 13.3249 12.8197 13.9234 4.6352 2.9018 134.8492 35.7352 9.8875 7.8593 15.5753 3.5638 0.7223 0.8191 7.8221 17.2664 26.5121 1.8797 4.6557 14.3939 3.3979 20.7622 83.3156 2.5132 3.3173 10.3202 19.7012 0.0839 465.3631 0.0869 2.9362 4.3639 2.9146 15.3608 127.7469 32.8845 1.1101 11.7683 12.8252 1.1747 0.5317 12.5877 2.3023 116.0654 3.0715 56.4031 11.9319 195.9769 8.0484 7.8568 1.8541 5.3829 0.9361 14.5100 54.5426 83.9408 62.0715 22.8569 17.0913 0.2816 8.6030 13.0663 8.9436 2.4337 4.4689 59.2360 400.7163 86.2115 197.6506 9.4928 35.6788 13.0878 25.9705 63.7657 20.1073 35.3846 65.5671 11.3152 10.1943 26.2566 8.5581 12.1028 39.4450 88.8889 14.5318 10.1520 45.2408</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">17 17 8 8 8 8 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 0.02 0.03 0.00 0.01 0.00 -0.08 0.12 0.04 0.09 -0.14 -0.05 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.04 -0.08 -0.14 -0.01 0.11 -0.06 -0.02 -0.11 0.12 -0.03 -0.01 0.04 0.20 0.00 0.00 0.01 0.00 0.01 0.01 -0.24 0.33 -0.15 -0.12 0.21 0.36 -0.04 -0.47 -0.10 0.44 -0.15 -0.12 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.02 0.06 0.00 -0.03 -0.10 0.03 0.01 0.01 0.05 0.02 0.04 0.05 0.04 0.13 -0.05 -0.01 0.02 0.02 -0.03 -0.08 -0.18 0.03 0.00 -0.02 -0.02 0.05 0.00 -0.03 -0.17 -0.23 0.04 0.09 -0.14 0.02 0.13 0.01 -0.02 -0.09 0.14 -0.04 -0.03 0.01 -0.02 -0.10 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                        <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 17 8 8 8 8 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 1</array>
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                             dictRef="cc:molmass">356.05821</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-1877.965943</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.503</scalar>
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                     <list cmlx:templateRef="rot">
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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               </property>
               <property>
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                             dictRef="g:irspectrum">000003667</scalar>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9953</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7466 2.7409 -0.9081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1720 -1.1588 0.9868 -10.7466 2.7409 -0.9081</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10058.7350 -3188.5516 -908.3790 -859.8157 64.0142 -157.9483 -1.3412 -23.8095 -5.2559 -1959.3754 -1893.2490 -674.1935 1.5201 -14.3710 -33.2970</array>
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                        x3="3.819993"
                        y3="-1.385049"
                        z3="1.968231"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.490857"
                        y3="0.208979"
                        z3="2.726131"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.226081"
                        y3="-1.056444"
                        z3="2.709151"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.476604"
                        y3="1.525992"
                        z3="0.923407"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.711735"
                        y3="1.34857"
                        z3="1.577092"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.531542"
                        y3="2.143566"
                        z3="-0.025684"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.877276"
                        y3="2.721319"
                        z3="0.881331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.08549999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10,20H,2-5,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,18,11,22,16,7,20,23,17,21,19,14,8,2,1,5,6,3,4/E:(2,3)(4,5)/CRV:6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:41ClClO1OOO1CCCCCCCC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s10s12;s3s8;s8;s11;s14s16;s16;s1s17;s4s18;s2s19s20;s4;s5s6s22;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
