<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014840</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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="3.3876"
                        y3="-2.1182"
                        z3="-1.8093"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.0371"
                        y3="2.3396"
                        z3="-0.3533"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.9169"
                        y3="0.1429"
                        z3="-0.0428"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.8733"
                        y3="-1.2294"
                        z3="1.2299"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.6213"
                        y3="-1.4473"
                        z3="0.5339"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.6785"
                        y3="-2.6658"
                        z3="-0.1256"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.6789"
                        y3="-1.2242"
                        z3="-0.3499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.2558"
                        y3="2.3819"
                        z3="-0.8210"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.0010"
                        y3="0.9351"
                        z3="-1.2194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1277"
                        y3="2.9350"
                        z3="0.0453"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0828"
                        y3="-1.8945"
                        z3="0.8814"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.9934"
                        y3="-1.8733"
                        z3="-0.7555"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3650"
                        y3="4.3928"
                        z3="0.4051"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7352"
                        y3="-1.7214"
                        z3="0.6503"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4485"
                        y3="-0.9161"
                        z3="1.1177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6582"
                        y3="-0.5745"
                        z3="0.3076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.5513"
                        y3="-0.7700"
                        z3="-0.7459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.8091"
                        y3="0.5227"
                        z3="1.1556"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.5955"
                        y3="0.1317"
                        z3="-0.9513"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.8533"
                        y3="1.4243"
                        z3="0.9501"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.7465"
                        y3="1.2288"
                        z3="-0.1032"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9550"
                        y3="-1.2995"
                        z3="-1.1714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.3679"
                        y3="2.9915"
                        z3="-1.7249"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.1966"
                        y3="2.4433"
                        z3="-0.2602"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.8252"
                        y3="0.6013"
                        z3="-1.8568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.0654"
                        y3="0.8646"
                        z3="-1.7869"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.1730"
                        y3="2.8487"
                        z3="-0.4867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0356"
                        y3="2.3543"
                        z3="0.9704"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9283"
                        y3="-2.9698"
                        z3="0.7330"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.7559"
                        y3="-1.7784"
                        z3="1.7385"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.8751"
                        y3="-2.9548"
                        z3="-0.8785"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.3692"
                        y3="-1.4761"
                        z3="-1.7029"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7696"
                        y3="-1.6906"
                        z3="-0.0042"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2968"
                        y3="4.5115"
                        z3="0.9672"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.5446"
                        y3="4.7688"
                        z3="1.0244"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.4240"
                        y3="5.0144"
                        z3="-0.4940"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5156"
                        y3="-0.9942"
                        z3="2.2078"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.2617"
                        y3="0.1172"
                        z3="0.7991"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.1557"
                        y3="0.6980"
                        z3="2.0051"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.2933"
                        y3="-0.0199"
                        z3="-1.7723"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.9634"
                        y3="2.2711"
                        z3="1.6227"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" 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 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.06409999999977</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/C15H20Cl2O4/c1-3-4-7-19-11(2)9-21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,20,18,9,19,11,15,7,21,17,16,14,2,1,6,3,5,4/CRV:5.3,6.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41ClClOOOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s8;s8;s4s7;s7;s10;s4s6;s5s14;s5;s1s16;s16;s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5469.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=000014840.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">000014840</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 1 1 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 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 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 1 1 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">17 21 7 9 11 14 15 16 14 11 12 22 9 10 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 15 37 38 17 18 19 20 39 21 40 21 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7249 1.7211 1.4212 1.4209 1.4236 1.3687 1.4137 1.3741 1.2236 1.5234 1.5211 1.0975 1.5221 1.5261 1.096 1.097 1.0941 1.0965 1.5202 1.0963 1.0961 1.0964 1.096 1.0949 1.0939 1.0956 1.0947 1.0945 1.0946 1.506 1.095 1.0973 1.3949 1.3949 1.3948 1.3948 1.086 1.3949 1.0881 1.3948 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 11 15 3 3 3 11 11 12 9 9 9 10 10 23 3 3 3 8 8 25 8 8 8 13 13 27 4 4 4 7 7 29 7 7 7 31 31 32 10 10 10 34 34 35 4 4 6 5 5 5 14 14 37 5 5 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 14 16 11 12 22 12 22 22 10 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 7 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 15 15 14 37 38 37 38 38 17 18 18 16 19 19 20 39 39 21 40 40 21 41 41 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">111.5475 115.7763 117.0885 108.3078 108.8673 109.7662 111.4635 108.4639 109.9454 111.674 109.265 109.3035 110.0099 108.8732 107.6239 108.8509 110.9101 110.0113 108.4441 109.8405 108.762 111.501 109.86 110.4377 109.0428 108.7474 107.1378 108.9498 111.8143 106.3109 112.1644 110.1919 107.2344 110.9834 111.8933 110.9917 107.3674 108.5607 106.8565 111.0016 110.2641 111.0121 108.0737 108.3189 108.0633 125.7694 109.2641 124.9665 108.8423 109.4811 112.0344 108.6027 106.2372 111.5095 121.2321 118.7596 120.0083 120.9574 119.0476 119.995 119.9913 122.5097 117.4741 119.9967 120.0748 119.9285 120.0046 119.2238 120.7701 120.0299 119.9658 120.0041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">9 9 9 7 7 7 14 14 14 11 11 16 16 16 15 15 3 3 3 12 12 12 22 22 22 3 3 3 11 11 11 22 22 22 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 4 4 4 6 6 6 5 5 18 18 5 5 17 17 1 1 16 16 16 16 39 39 17 17 40 40 18 18 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 14 14 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">7 7 7 9 9 9 11 11 11 14 14 15 15 15 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">11 12 22 8 25 26 7 29 30 6 15 14 37 38 17 18 4 29 30 4 29 30 4 29 30 31 32 33 31 32 33 31 32 33 3 25 26 3 25 26 3 25 26 13 27 28 13 27 28 13 27 28 34 35 36 34 35 36 34 35 36 5 37 38 5 37 38 1 19 1 19 20 39 20 39 21 40 21 40 21 41 21 41 2 20 2 20 2 19 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">158.6407 -80.0021 40.3869 179.9996 60.7691 -59.6009 -90.0035 34.5432 151.264 0.0091 -179.9692 150.6669 -90.7618 33.4835 -150.0517 29.9925 -59.0331 176.6263 57.2405 -178.7748 56.8847 -62.5011 60.0462 -64.2943 176.3199 -172.8877 67.2 -52.0698 -53.4776 -173.3899 67.3403 66.8338 -53.0785 -172.3483 60.6494 -178.5922 -59.8554 -177.4153 -56.6569 62.0799 -59.8828 60.8756 179.6124 178.2378 57.2308 -60.7356 56.7326 -64.2744 177.7592 -60.9788 178.0142 60.0479 60.3427 -179.9231 -60.1952 -178.1746 -58.4404 61.2875 -61.665 58.0691 177.797 178.9068 59.785 -60.2788 -1.0716 -120.1934 119.7427 0.0471 -179.9469 -179.9976 0.0084 179.9483 1.8104 -0.0082 -178.146 -179.9943 -0.0335 -0.0002 179.9606 -0.0003 -179.5697 178.2297 -1.3397 179.8363 -0.0083 -0.1245 -179.9691 -179.8362 0.0085 -0.2735 179.5712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</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= 15225 NPrTT= 75190 LenC2= 12252 LenP2D= 36993.</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= 266 RedAO= T EigKep= 4.91D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 16 out of a maximum of 214</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">0.00028 0.00237 0.00375 0.00412 0.00445 0.00481 0.00494 0.00952 0.01288 0.01399 0.01971 0.02124 0.02154 0.02156 0.02157 0.02157 0.02158 0.02160 0.02166 0.02182 0.02496 0.03563 0.03623 0.04313 0.04612 0.04879 0.04908 0.05068 0.05153 0.05434 0.05522 0.05550 0.05608 0.05626 0.05692 0.05869 0.06704 0.07300 0.07676 0.08378 0.08484 0.11061 0.11202 0.11732 0.12224 0.12263 0.13593 0.13821 0.14336 0.15652 0.15857 0.15988 0.15997 0.16002 0.16009 0.16016 0.16026 0.16164 0.16311 0.18171 0.19513 0.21891 0.22062 0.22115 0.22385 0.22495 0.22934 0.24498 0.24844 0.24940 0.25002 0.25010 0.25154 0.25354 0.25797 0.27937 0.29842 0.30047 0.30274 0.30395 0.31006 0.31553 0.33143 0.33468 0.33953 0.33976 0.34045 0.34080 0.34087 0.34102 0.34122 0.34172 0.34195 0.34242 0.34275 0.34281 0.34290 0.34303 0.34366 0.34380 0.34629 0.35054 0.35205 0.35458 0.40277 0.42168 0.42486 0.42715 0.42936 0.44137 0.46464 0.46559 0.47118 0.48518 0.50784 0.54993 0.93816</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.49467619D-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">0.00284933 0.00000325 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000157 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">3.41733 3.44186 2.77963 2.78267 2.81757 2.63720 2.75218 2.63984 2.35047 2.89662 2.91469 2.10095 2.89800 2.92057 2.09640 2.09361 2.09992 2.10533 2.91653 2.09762 2.09062 2.08659 2.08046 2.08888 2.08584 2.08784 2.09087 2.08935 2.09155 2.88529 2.09557 2.09462 2.68620 2.67999 2.65548 2.67015 2.06626 2.66418 2.06478 2.65429 2.06586 2.00109 2.02963 2.03866 1.84168 1.95820 1.91242 1.92964 1.90851 1.91197 1.97455 1.89411 1.89369 1.91903 1.91332 1.86578 1.87477 1.92271 1.91365 1.93323 1.92972 1.88997 1.96577 1.90373 1.89097 1.91257 1.92429 1.86354 1.95398 1.89971 1.81356 1.92844 1.92310 1.94240 1.93455 1.93024 1.93185 1.87998 1.90016 1.88549 1.93554 1.94529 1.94153 1.88025 1.87834 1.88001 2.18204 1.86680 2.23430 1.88928 1.94248 1.94616 1.89788 1.89600 1.89102 2.03465 2.18051 2.06803 2.08674 2.07702 2.11943 2.10761 2.10516 2.07042 2.06988 2.09806 2.11524 2.07876 2.09957 2.10486 2.07352 2.08700 2.12266 2.82443 -1.35630 0.77146 -2.85835 1.31766 -0.76064 -1.42000 0.71697 2.78818 -0.01835 3.13243 3.13779 -1.06067 1.05316 -3.13569 0.00519 -1.18291 2.97976 0.82612 2.97921 0.85870 -1.29494 0.87269 -1.24783 2.88172 3.12094 1.03706 -1.05197 -1.11154 3.08776 0.99874 0.99292 -1.09096 3.10320 1.13542 -3.04724 -0.95206 -3.01305 -0.91252 1.18265 -0.99173 1.10880 -3.07921 -3.09260 1.06311 -0.95923 1.06983 -1.05764 -3.07998 -0.97649 -3.10397 1.15688 1.05546 -3.13294 -1.03441 -3.10526 -1.01048 1.08806 -1.05900 1.03577 3.13431 -3.07540 1.09518 -0.95945 0.07574 -2.03686 2.19169 -0.00075 3.14032 3.14151 -0.00061 -3.14015 0.00072 0.00072 3.14159 3.14097 -0.00046 -0.00010 -3.14153 -0.00012 3.14110 -3.14101 0.00021 -3.14004 0.00072 0.00140 -3.14103 3.14014 -0.00062 -0.00108 3.14135</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">0.00011 0.00004 0.00005 -0.00004 -0.00002 -0.00003 0.00002 0.00006 0.00005 0.00001 0.00005 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00010 0.00001 -0.00003 0.00007 -0.00001 0.00003 -0.00014 0.00001 0.00004 0.00002 -0.00006 0.00005 -0.00003 0.00003 -0.00001 0.00004 0.00007 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00003 0.00003 0.00002 -0.00003 0.00016 0.00002 -0.00008 -0.00013 -0.00002 0.00006 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00004 0.00006 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00007 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00003 -0.00003 0.00000 0.00003 -0.00026 -0.00040 -0.00033 -0.00136 -0.00140 -0.00137 0.00038 0.00033 0.00037 0.00015 0.00034 0.00084 0.00077 0.00077 -0.00054 -0.00063 0.00007 0.00003 0.00006 0.00012 0.00008 0.00011 0.00015 0.00011 0.00014 -0.00075 -0.00072 -0.00073 -0.00076 -0.00073 -0.00075 -0.00081 -0.00078 -0.00080 -0.00005 0.00004 -0.00004 -0.00012 -0.00003 -0.00011 -0.00014 -0.00005 -0.00013 0.00003 0.00003 0.00007 0.00012 0.00012 0.00015 0.00013 0.00013 0.00017 0.00047 0.00050 0.00049 0.00043 0.00046 0.00046 0.00042 0.00045 0.00045 0.00155 0.00162 0.00163 0.00174 0.00181 0.00183 -0.00002 -0.00006 0.00007 0.00003 0.00006 0.00005 -0.00004 -0.00004 -0.00003 -0.00007 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00004 -0.00003 0.00000 0.00007 0.00003 0.00006 0.00003</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00008 0.00004 0.00002 -0.00006 -0.00007 -0.00004 0.00002 0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00000 0.00001 0.00008 -0.00004 0.00005 -0.00019 0.00005 0.00005 0.00002 -0.00004 0.00005 -0.00006 0.00003 0.00001 0.00002 0.00009 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00003 0.00011 -0.00002 0.00002 -0.00010 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00007 -0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00045 -0.00064 -0.00058 -0.00218 -0.00221 -0.00222 0.00069 0.00062 0.00061 0.00013 0.00034 0.00089 0.00084 0.00082 -0.00066 -0.00071 -0.00001 0.00001 0.00008 0.00009 0.00011 0.00019 0.00012 0.00014 0.00021 -0.00055 -0.00054 -0.00053 -0.00059 -0.00059 -0.00058 -0.00061 -0.00061 -0.00060 -0.00004 0.00006 0.00000 -0.00014 -0.00004 -0.00010 -0.00013 -0.00003 -0.00008 -0.00005 -0.00003 -0.00001 0.00003 0.00005 0.00008 0.00004 0.00006 0.00009 0.00052 0.00054 0.00052 0.00048 0.00050 0.00049 0.00045 0.00047 0.00046 0.00174 0.00179 0.00178 0.00196 0.00202 0.00200 0.00001 0.00001 0.00006 0.00006 0.00000 -0.00006 -0.00005 -0.00011 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00007 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">3.41740 3.44190 2.77965 2.78261 2.81750 2.63715 2.75220 2.63988 2.35049 2.89662 2.91473 2.10093 2.89797 2.92059 2.09640 2.09361 2.09994 2.10533 2.91651 2.09762 2.09061 2.08660 2.08047 2.08887 2.08584 2.08783 2.09087 2.08935 2.09156 2.88527 2.09559 2.09460 2.68619 2.67999 2.65547 2.67014 2.06626 2.66418 2.06477 2.65428 2.06586 2.00100 2.02964 2.03868 1.84176 1.95816 1.91246 1.92945 1.90857 1.91202 1.97457 1.89407 1.89374 1.91897 1.91335 1.86579 1.87479 1.92279 1.91361 1.93320 1.92970 1.88995 1.96575 1.90370 1.89102 1.91257 1.92431 1.86351 1.95410 1.89969 1.81358 1.92834 1.92311 1.94239 1.93455 1.93023 1.93185 1.87998 1.90017 1.88548 1.93557 1.94530 1.94151 1.88024 1.87833 1.88001 2.18200 1.86687 2.23427 1.88928 1.94245 1.94618 1.89785 1.89605 1.89102 2.03465 2.18052 2.06802 2.08672 2.07700 2.11946 2.10760 2.10514 2.07044 2.06985 2.09809 2.11525 2.07875 2.09959 2.10484 2.07351 2.08699 2.12268 2.82399 -1.35694 0.77088 -2.86053 1.31545 -0.76285 -1.41932 0.71759 2.78879 -0.01822 3.13277 3.13869 -1.05983 1.05399 -3.13635 0.00447 -1.18292 2.97977 0.82621 2.97930 0.85881 -1.29476 0.87280 -1.24769 2.88193 3.12039 1.03651 -1.05250 -1.11213 3.08718 0.99816 0.99231 -1.09157 3.10261 1.13537 -3.04718 -0.95206 -3.01319 -0.91256 1.18256 -0.99186 1.10877 -3.07930 -3.09265 1.06308 -0.95924 1.06987 -1.05759 -3.07990 -0.97645 -3.10391 1.15696 1.05598 -3.13241 -1.03388 -3.10478 -1.00998 1.08854 -1.05855 1.03624 3.13477 -3.07367 1.09698 -0.95767 0.07770 -2.03485 2.19369 -0.00074 3.14032 3.14157 -0.00055 -3.14014 0.00067 0.00066 3.14147 3.14094 -0.00049 -0.00012 -3.14156 -0.00011 3.14108 -3.14093 0.00025 -3.14005 0.00071 0.00138 -3.14104 3.14016 -0.00060 -0.00102 3.14140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000022 0.000004 0.012745 0.002850</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.722946e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">17 21 7 9 11 14 15 16 14 11 12 22 9 10 23 24 25 26 13 27 28 29 30 31 32 33 34 35 36 15 37 38 17 18 19 20 39 21 40 21 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8084 1.8214 1.4709 1.4725 1.491 1.3955 1.4564 1.3969 1.2438 1.5328 1.5424 1.1118 1.5336 1.5455 1.1094 1.1079 1.1112 1.1141 1.5434 1.11 1.1063 1.1042 1.1009 1.1054 1.1038 1.1048 1.1064 1.1056 1.1068 1.5268 1.1089 1.1084 1.4215 1.4182 1.4052 1.413 1.0934 1.4098 1.0926 1.4046 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 11 15 3 3 3 11 11 12 9 9 9 10 10 23 3 3 3 8 8 25 8 8 8 13 13 27 4 4 4 7 7 29 7 7 7 31 31 32 10 10 10 34 34 35 4 4 6 5 5 5 14 14 37 5 5 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 14 16 11 12 22 12 22 22 10 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 7 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 15 15 14 37 38 37 38 38 17 18 18 16 19 19 20 39 39 21 40 40 21 41 41 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">114.654 116.2895 116.8067 105.5205 112.1965 109.5734 110.56 109.3498 109.5478 113.1335 108.5245 108.5007 109.9523 109.6252 106.9013 107.4165 110.1631 109.6439 110.7657 110.5648 108.2872 112.6301 109.0756 108.3445 109.5821 110.2538 106.7729 111.9549 108.8454 103.9093 110.4915 110.1854 111.2915 110.8418 110.5944 110.6867 107.715 108.8714 108.0309 110.8985 111.457 111.2414 107.7302 107.621 107.7167 125.0218 106.9596 128.0162 108.2477 111.296 111.507 108.7403 108.6329 108.3475 116.577 124.9338 118.4892 119.5611 119.0043 121.4346 120.757 120.6168 118.6261 118.5956 120.2098 121.1946 119.1041 120.2963 120.5996 118.8042 119.5764 121.6194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">9 9 9 7 7 7 14 14 14 11 11 16 16 16 15 15 3 3 3 12 12 12 22 22 22 3 3 3 11 11 11 22 22 22 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 4 4 4 6 6 6 5 5 18 18 5 5 17 17 1 1 16 16 16 16 39 39 17 17 40 40 18 18 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 14 14 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 7 7 9 9 9 11 11 11 14 14 15 15 15 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">11 12 22 8 25 26 7 29 30 6 15 14 37 38 17 18 4 29 30 4 29 30 4 29 30 31 32 33 31 32 33 31 32 33 3 25 26 3 25 26 3 25 26 13 27 28 13 27 28 13 27 28 34 35 36 34 35 36 34 35 36 5 37 38 5 37 38 1 19 1 19 20 39 20 39 21 40 21 40 21 41 21 41 2 20 2 20 2 19 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">161.8281 -77.7102 44.2015 -163.7712 75.4963 -43.5812 -81.3603 41.0791 159.7512 -1.0514 179.4749 179.7822 -60.7717 60.3417 -179.6619 0.2971 -67.7757 170.7277 47.3333 170.6962 49.1996 -74.1948 50.0013 -71.4953 165.1103 178.8165 59.4189 -60.2732 -63.6867 176.9157 57.2237 56.8902 -62.5074 177.8005 65.0545 -174.5941 -54.5492 -172.6352 -52.2838 67.7611 -56.8221 63.5293 -176.4258 -177.1929 60.9118 -54.9599 61.297 -60.5983 -176.4699 -55.9489 -177.8443 66.2841 60.4736 -179.5044 -59.2671 -177.9181 -57.8962 62.3412 -60.6765 59.3455 179.5829 -176.2076 62.7493 -54.9726 4.3395 -116.7036 125.5745 -0.043 179.9269 179.9952 -0.0349 -179.9172 0.0413 0.0411 179.9997 179.9645 -0.0265 -0.0056 -179.9966 -0.007 179.9716 -179.9664 0.0122 -179.9109 0.0415 0.0801 -179.9676 179.9167 -0.0353 -0.0618</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="3.3876"
                                 y3="-2.1182"
                                 z3="-1.8093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.0371"
                                 y3="2.3396"
                                 z3="-0.3533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.9169"
                                 y3="0.1429"
                                 z3="-0.0428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.8733"
                                 y3="-1.2294"
                                 z3="1.2299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.6213"
                                 y3="-1.4473"
                                 z3="0.5339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.6785"
                                 y3="-2.6658"
                                 z3="-0.1256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.6789"
                                 y3="-1.2242"
                                 z3="-0.3499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.2558"
                                 y3="2.3819"
                                 z3="-0.8210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.0010"
                                 y3="0.9351"
                                 z3="-1.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1277"
                                 y3="2.9350"
                                 z3="0.0453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0828"
                                 y3="-1.8945"
                                 z3="0.8814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.9934"
                                 y3="-1.8733"
                                 z3="-0.7555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3650"
                                 y3="4.3928"
                                 z3="0.4051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7352"
                                 y3="-1.7214"
                                 z3="0.6503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4485"
                                 y3="-0.9161"
                                 z3="1.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.6582"
                                 y3="-0.5745"
                                 z3="0.3076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.5513"
                                 y3="-0.7700"
                                 z3="-0.7459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.8091"
                                 y3="0.5227"
                                 z3="1.1556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.5955"
                                 y3="0.1317"
                                 z3="-0.9513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.8533"
                                 y3="1.4243"
                                 z3="0.9501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.7465"
                                 y3="1.2288"
                                 z3="-0.1032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9550"
                                 y3="-1.2995"
                                 z3="-1.1714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.3679"
                                 y3="2.9915"
                                 z3="-1.7249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.1966"
                                 y3="2.4433"
                                 z3="-0.2602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.8252"
                                 y3="0.6013"
                                 z3="-1.8568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.0654"
                                 y3="0.8646"
                                 z3="-1.7869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.1730"
                                 y3="2.8487"
                                 z3="-0.4867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0356"
                                 y3="2.3543"
                                 z3="0.9704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.9283"
                                 y3="-2.9698"
                                 z3="0.7330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.7559"
                                 y3="-1.7784"
                                 z3="1.7385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.8751"
                                 y3="-2.9548"
                                 z3="-0.8785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.3692"
                                 y3="-1.4761"
                                 z3="-1.7029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.7696"
                                 y3="-1.6906"
                                 z3="-0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2968"
                                 y3="4.5115"
                                 z3="0.9672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.5446"
                                 y3="4.7688"
                                 z3="1.0244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4240"
                                 y3="5.0144"
                                 z3="-0.4940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5156"
                                 y3="-0.9942"
                                 z3="2.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.2617"
                                 y3="0.1172"
                                 z3="0.7991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.1557"
                                 y3="0.6980"
                                 z3="2.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.2933"
                                 y3="-0.0199"
                                 z3="-1.7723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.9634"
                                 y3="2.2711"
                                 z3="1.6227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" 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 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.06409999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20Cl2O4/c1-3-4-7-19-11(2)9-21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,20,18,9,19,11,15,7,21,17,16,14,2,1,6,3,5,4/CRV:5.3,6.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41ClClOOOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s8;s8;s4s7;s7;s10;s4s6;s5s14;s5;s1s16;s16;s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.386257 0.000000 7.847854 10.198236 0.000000 6.140340 8.821491 2.771150 0.000000 3.010068 5.884473 5.790767 3.569892 0.000000 4.434848 8.378852 4.287527 2.308283 2.684914 0.000000 7.270798 10.348978 1.421238 2.399164 5.378010 3.336304 0.000000 8.924640 10.303607 2.394487 4.787900 7.144147 6.225747 3.682215 0.000000 8.016360 10.172817 1.420930 3.900159 6.352964 5.020148 2.349969 1.522129 0.000000 8.451243 9.192766 2.902830 4.507663 6.480454 6.115288 4.214137 1.526108 2.522245 0.000000 7.011133 10.130383 2.387649 1.423622 4.738069 2.718384 1.523397 4.749915 3.641852 4.901546 0.000000 8.450540 11.814492 2.394129 3.753857 6.752650 4.432064 1.521102 4.319152 3.014494 5.219374 2.516005 0.000000 9.638169 9.653512 4.308928 5.874912 7.680270 7.571179 5.676200 2.518048 3.872878 1.520180 6.311627 6.577438 0.000000 4.817111 7.960087 3.752228 1.368675 2.375241 1.223571 3.148488 5.603251 4.606324 5.269928 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3254331 0.1046804 0.0868478</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <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="266">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="266">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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="266">0.74382 1.22403 0.97456 1.00961 1.09293 0.91818 1.80337 1.79043 1.79473 0.22690 0.22793 0.22768 0.93563 0.77113 0.82493 0.94068 0.68279 0.77140 0.74381 1.22405 0.97431 1.00997 1.08788 0.92280 1.79159 1.79460 1.80281 0.22789 0.22765 0.22712 0.78543 0.82355 0.92646 0.71054 0.77299 0.94635 1.13227 0.85945 0.93595 0.91290 1.35223 0.99117 1.11483 0.46217 0.16909 0.32670 1.13230 0.85935 0.94714 0.87918 0.99619 1.22502 1.23855 0.11730 0.39692 0.41658 1.13219 0.85948 0.93782 0.88664 1.00535 1.18058 1.29241 0.16895 0.35412 0.40212 1.13251 0.85915 0.97868 0.84318 1.31131 1.04666 1.03236 0.42347 0.26137 0.29582 1.17436 0.81405 0.74959 0.49127 0.92490 0.74247 0.91727 0.09044 -0.03538 0.07657 1.17425 0.81419 0.72792 0.60392 0.90339 0.86966 0.90917 0.16028 0.07429 0.15502 1.17433 0.81413 0.74616 0.58717 0.96181 0.86634 0.79295 0.18440 0.05428 0.07980 1.17425 0.81430 0.72693 0.58224 0.88516 0.87852 0.91574 0.14170 0.06124 0.17349 1.17431 0.81408 0.74678 0.62140 0.76332 0.92933 0.93910 0.05967 0.16079 0.15708 1.17418 0.81431 0.72645 0.67795 0.88635 0.92071 0.93260 0.15091 0.21190 0.23070 1.17422 0.81434 0.72667 0.67013 0.92124 0.88185 0.91998 0.22730 0.13704 0.22098 1.17453 0.81390 0.80539 0.20208 0.86182 0.82951 0.78946 0.07717 0.10745 0.12887 1.17425 0.81409 0.74499 0.64325 0.77138 0.94105 0.94359 0.05828 0.15816 0.16567 1.17434 0.81397 0.77442 0.21073 0.82625 0.84548 0.90771 -0.01214 0.06349 -0.11282 1.17429 0.81394 0.74156 0.68372 0.92861 0.84027 0.85243 0.15164 0.06831 0.08934 1.17428 0.81412 0.75101 0.50689 0.89392 0.88297 0.88299 0.13903 0.07585 0.18786 1.17433 0.81403 0.75101 0.49699 0.88024 0.86600 0.89333 0.12859 0.01150 0.16369 1.17434 0.81404 0.75033 0.52066 0.86287 0.90052 0.87191 0.04645 0.18741 0.09891 1.17433 0.81402 0.75044 0.61221 0.83268 0.85942 0.92095 0.05694 0.04941 0.09910 0.52206 0.25886 0.51688 0.29204 0.51591 0.27645 0.52556 0.28304 0.52185 0.29506 0.51982 0.29524 0.51596 0.24728 0.51148 0.25584 0.51539 0.24263 0.51244 0.26562 0.51512 0.25810 0.51089 0.25802 0.51548 0.27167 0.51612 0.26696 0.51597 0.27840 0.51401 0.23838 0.51003 0.24464 0.51808 0.21832 0.51057 0.21172 0.51558 0.22824</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1360 1.6580 1.0152</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6897</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.6678 -146.6682 -132.6568</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3434 6.1490 -2.9510</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3298 -7.6706 6.3408 6.3434 6.1490 -2.9510</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-216.3676 -24.0388 52.1227 -73.4489 -49.1595 -11.3282 -40.5236 -10.2727 28.7931 16.4945</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11740.3206 -3505.5086 -866.9552 -128.8347 102.9790 -31.5917 -92.3249 135.7152 -73.5670 -2507.3913 -2006.1548 -688.4450 -23.2064 61.2200 -18.7871</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="3.641169"
                                 y3="-1.989819"
                                 z3="-1.963524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.875907"
                                 y3="1.789338"
                                 z3="0.500605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.275083"
                                 y3="0.109016"
                                 z3="0.017063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.836982"
                                 y3="-1.082176"
                                 z3="1.132727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.566519"
                                 y3="-1.02069"
                                 z3="-0.093517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.789471"
                                 y3="-2.451367"
                                 z3="-0.453139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.868143"
                                 y3="-1.262608"
                                 z3="-0.324459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.617452"
                                 y3="2.409838"
                                 z3="-0.661875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.622868"
                                 y3="0.952358"
                                 z3="-1.138859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.218106"
                                 y3="2.901292"
                                 z3="-0.227279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.129808"
                                 y3="-1.790917"
                                 z3="0.910573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.07535"
                                 y3="-2.162134"
                                 z3="-0.659828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.238102"
                                 y3="4.346027"
                                 z3="0.315215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.753648"
                                 y3="-1.518568"
                                 z3="0.368859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.44122"
                                 y3="-0.649167"
                                 z3="0.753094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.761732"
                                 y3="-0.325749"
                                 z3="0.106414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.854674"
                                 y3="-0.687152"
                                 z3="-0.72753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.954399"
                                 y3="0.698683"
                                 z3="1.068016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.103583"
                                 y3="-0.052999"
                                 z3="-0.61474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.204072"
                                 y3="1.346018"
                                 z3="1.193699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.26025"
                                 y3="0.961897"
                                 z3="0.3512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.169824"
                                 y3="-1.239523"
                                 z3="-1.189251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.006192"
                                 y3="3.049977"
                                 z3="-1.480289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.324994"
                                 y3="2.505112"
                                 z3="0.185318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.623273"
                                 y3="0.670105"
                                 z3="-1.53174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.873922"
                                 y3="0.803285"
                                 z3="-1.950067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.526492"
                                 y3="2.838602"
                                 z3="-1.09323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.829332"
                                 y3="2.208452"
                                 z3="0.542621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.930865"
                                 y3="-2.872245"
                                 z3="0.808819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.7098"
                                 y3="-1.575098"
                                 z3="1.821113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.743164"
                                 y3="-3.180354"
                                 z3="-0.93325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.639475"
                                 y3="-1.751852"
                                 z3="-1.51526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.762932"
                                 y3="-2.230016"
                                 z3="0.202311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.893262"
                                 y3="4.425103"
                                 z3="1.203318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.226947"
                                 y3="4.680683"
                                 z3="0.61187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.617793"
                                 y3="5.054751"
                                 z3="-0.445412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.671949"
                                 y3="-0.814364"
                                 z3="1.825097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.163484"
                                 y3="0.4151"
                                 z3="0.615949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.137486"
                                 y3="1.004253"
                                 z3="1.727444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.930125"
                                 y3="-0.346677"
                                 z3="-1.266225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.344113"
                                 y3="2.135085"
                                 z3="1.937247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" 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 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" 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 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.06409999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20Cl2O4/c1-3-4-7-19-11(2)9-21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,20,18,9,19,11,15,7,21,17,16,14,2,1,6,3,5,4/CRV:5.3,6.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41ClClOOOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s8;s8;s4s7;s7;s10;s4s6;s5s14;s5;s1s16;s16;s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.551351 0.000000 8.425846 11.287245 0.000000 6.357729 9.195631 2.933936 0.000000 2.956401 6.036459 5.950864 3.618187 0.000000 4.703707 8.811994 4.350418 2.342420 2.779722 0.000000 7.720436 11.199542 1.470914 2.506305 5.444944 3.302715 0.000000 9.447544 11.568652 2.423213 4.811005 7.094580 6.190987 3.763267 0.000000 8.810833 11.645180 1.472527 4.130446 6.579831 5.172087 2.477686 1.533555 0.000000 8.601578 10.181127 2.995615 4.430026 6.188091 5.882196 4.215454 1.545500 2.569567 0.000000 7.358405 10.634879 2.391602 1.490995 4.863840 2.788024 1.532826 4.725677 3.735633 4.829009 0.000000 8.815158 12.640937 2.501345 3.855721 6.762989 4.300596 1.542390 4.594846 3.183437 5.410613 2.527665 0.000000 9.626004 10.433802 4.372241 5.665408 7.214783 7.265722 5.680046 2.570241 3.943208 1.543360 6.166706 6.832448 0.000000 4.997650 8.316833 3.895291 1.395545 2.417613 1.243816 3.200982 5.605691 4.832137 5.095497 2.452298 4.488817 6.369368 0.000000 4.406476 6.885874 4.833229 2.349856 1.456392 2.493496 4.484199 6.078636 5.638205 5.192066 3.752417 5.892194 6.219414 1.526828 0.000000 2.797710 4.642781 7.050800 4.772177 1.396943 4.176410 6.709591 7.907343 7.597143 6.803205 6.124021 8.085746 7.607043 3.721504 2.430550 0.000000 1.808371 4.095018 8.202515 6.000962 2.397680 4.975523 7.754709 9.020675 8.644414 7.946784 7.258420 9.051269 8.759433 4.809361 3.720935 1.421477 0.000000 4.109736 4.109709 7.329231 5.112043 2.496320 5.123797 7.234137 7.953208 7.896178 6.680501 6.575749 8.697504 7.226126 4.376601 2.869137 1.418189 2.440290 0.000000 2.776534 2.789146 9.401320 7.230788 3.703906 6.364462 9.057554 10.028276 9.792308 8.839031 8.551940 10.395246 9.476284 6.117395 4.895306 2.465506 1.405221 2.831199 0.000000 4.627388 2.795643 8.649319 6.511081 3.770267 6.485960 8.618027 9.077123 9.138416 7.715359 7.981623 10.092093 8.072034 5.784911 4.281816 2.461165 2.819038 1.412982 2.456995 0.000000 4.085584 1.821354 9.579229 7.426959 4.215693 6.992600 9.419793 10.034533 9.994817 8.716559 8.847822 10.844646 9.147438 6.505381 5.097067 2.821443 2.420467 2.429003 1.409822 1.404588 0.000000 6.895800 10.627621 2.120224 2.681940 4.866361 2.770650 1.111777 3.961262 2.630251 4.251361 2.171381 2.182322 5.785019 2.888507 4.142567 6.139795 7.061293 6.808671 8.377778 8.169321 8.847902 0.000000 10.020474 12.111872 3.380213 5.826357 7.854553 7.007179 4.607547 1.109368 2.159518 2.188469 5.715881 5.276745 2.833677 6.509614 6.953126 8.617065 9.646125 8.682941 10.610617 9.740773 10.635519 4.675122 0.000000 10.257387 12.225945 2.621430 5.092390 7.746094 6.748723 4.071608 1.107893 2.158117 2.183157 4.878596 4.749713 2.785850 6.092691 6.597049 8.568263 9.761666 8.520017 10.767508 9.652120 10.698430 4.533926 1.781224 0.000000 9.648394 12.712695 2.128668 4.950340 7.524651 5.854280 2.876349 2.189752 1.111230 3.530530 4.270701 3.013640 4.755280 5.667081 6.613548 8.601371 9.608349 8.963035 10.790236 10.220644 11.049057 3.127841 2.459111 2.530713 0.000000 8.017369 11.069640 2.124275 4.148217 6.030926 4.727303 2.628792 2.189358 1.114092 2.792799 3.932792 3.449907 4.252856 4.528193 5.295012 7.038163 7.965375 7.466307 9.116574 8.685149 9.420939 2.290778 2.559365 3.092198 1.803597 0.000000 7.881059 9.594080 3.426509 4.561009 5.713694 5.604527 4.383031 2.177618 2.820423 1.110013 5.080518 5.629553 2.182301 4.926013 4.937687 6.278342 7.299585 6.268206 8.173638 7.263494 8.138903 4.129673 2.518612 3.094755 3.805880 2.586939 0.000000 8.110094 9.714376 2.602699 3.487293 5.491406 5.183288 3.725482 2.165350 2.760781 1.106308 4.027484 5.058903 2.188157 4.269582 4.348194 6.154060 7.394169 6.000583 8.329753 7.115930 8.187300 3.873480 3.088535 2.538503 3.804680 3.046170 1.778991 0.000000 7.187223 10.862694 3.364775 2.122697 4.946608 2.520960 2.180308 5.736542 4.613449 5.872796 1.104175 2.694438 7.241649 2.601207 4.039323 6.275641 7.292361 6.888762 8.632903 8.297541 9.055628 2.591363 6.679799 5.919169 5.027476 4.691517 6.032833 5.088678 0.000000 8.278418 11.185722 2.531873 2.055309 5.640277 3.803733 2.173983 4.782132 3.997894 4.947297 1.100932 2.892128 6.127801 3.294096 4.385086 6.810418 8.031519 7.081581 9.269622 8.459074 9.437096 3.076763 5.828483 4.683245 4.465863 4.461552 5.419812 4.089623 1.820458 0.000000 8.530878 12.718357 3.455741 4.137209 6.721711 4.048903 2.194091 5.598187 4.139571 6.309565 2.816582 1.105386 7.776264 4.513674 6.010699 8.096489 8.954395 8.848981 10.336354 10.250121 10.903042 2.511525 6.259829 5.823593 3.994848 4.202247 6.416155 5.905944 2.532620 3.351298 0.000000 9.294509 13.162011 2.769911 4.681800 7.381213 5.013976 2.189744 4.369492 2.913403 5.401266 3.490647 1.103781 6.804510 5.241720 6.583023 8.674323 9.586081 9.302317 10.913768 10.669145 11.386487 2.543214 4.843535 4.594845 2.422067 3.136074 5.562467 5.274067 3.740748 3.858273 1.784020 0.000000 9.653271 13.265913 2.778322 4.194793 7.434436 5.021346 2.191709 4.856664 3.636755 5.743780 2.761844 1.104835 7.044987 5.062294 6.426036 8.735292 9.784854 9.236806 11.112521 10.635413 11.476977 3.105113 5.593042 4.755366 3.381883 4.171571 6.151735 5.331211 2.966633 2.695326 1.797934 1.787158 0.000000 10.389791 11.109279 4.492393 5.879064 7.819697 7.724196 5.889380 2.839839 4.251832 2.196462 6.269567 6.946966 1.106442 6.773531 6.688696 8.250015 9.481236 7.797114 10.212833 8.663006 9.823782 6.191586 3.214239 2.602412 4.957165 4.802268 3.107922 2.545979 7.371101 6.034712 7.945453 6.970990 6.984861 0.000000 9.250029 9.551660 5.044680 5.799474 6.884302 7.353007 6.236421 3.534639 4.765070 2.202907 6.541100 7.520289 1.105637 6.376548 5.962077 7.085673 8.221542 6.550629 8.811866 7.267498 8.363937 6.259544 3.841944 3.809586 5.675811 4.930544 2.527915 2.545504 7.588214 6.541859 8.397299 7.586009 7.773588 1.786543 0.000000 10.228546 11.030667 5.010610 6.582073 7.994492 8.021301 6.323475 2.835796 4.280265 2.201072 6.995713 7.365723 1.106801 7.216293 7.102583 8.363769 9.427980 8.028668 10.108422 8.810389 9.808450 6.353886 2.649102 3.132573 4.942386 4.517140 2.553806 3.114370 8.054950 7.007175 8.325947 7.180642 7.621613 1.786239 1.786680 0.000000 4.954958 6.857306 5.347405 2.616455 2.126948 3.163208 5.043209 6.675198 6.319923 5.757679 4.030306 6.404902 6.648148 2.156121 1.108926 2.749510 4.081890 2.841137 5.115844 4.188293 5.136144 4.901660 7.622335 7.047773 7.287099 6.126467 5.664875 4.800118 4.271763 4.447298 6.521490 7.202148 6.785661 6.977089 6.330170 7.616010 0.000000 4.952939 6.852624 4.489235 2.551619 2.129165 3.204326 4.466889 5.335651 5.126125 4.281043 3.974807 5.976213 5.207054 2.154358 1.108427 2.749432 4.079801 2.841477 5.112562 4.186496 5.132845 4.136117 6.169469 5.888716 6.177714 4.799560 4.003826 3.489762 4.518720 4.518367 6.277141 6.550730 6.503087 5.734311 4.889721 6.078726 1.797820 0.000000 4.984854 4.957230 6.696857 4.528054 2.782498 5.026264 6.739180 7.301623 7.343076 6.008499 6.018691 8.231043 6.485275 4.070508 2.561342 2.187767 3.440418 1.093419 3.924454 2.161588 3.412843 6.458264 8.093619 7.766552 8.423972 7.049929 5.750976 5.246254 6.446649 6.391602 8.481366 8.865233 8.671973 6.953190 5.814544 7.365533 2.337670 2.340770 0.000000 2.902665 2.928951 10.295668 8.162346 4.568435 7.088287 9.885946 10.918563 10.633409 9.763137 9.429034 11.170679 10.420116 6.979947 5.856384 3.453012 2.171086 3.923825 1.092635 3.449015 2.185671 9.143969 11.453651 11.701170 11.601093 9.894918 9.038269 9.302080 9.444651 10.196511 11.048063 11.657280 11.934452 11.196762 9.764191 11.000541 6.117468 6.113676 5.017089 0.000000 5.720575 2.931461 9.059946 7.014554 4.668827 7.287193 9.170648 9.334912 9.553430 7.903126 8.504532 10.674135 8.062831 6.464997 4.938305 3.451316 3.912238 2.179477 3.446323 1.093207 2.175137 8.810347 9.997239 9.833504 10.654990 9.188091 7.542144 7.308124 8.903483 8.868172 10.912023 11.256114 11.145244 8.581211 7.170462 8.808715 4.711329 4.709760 2.488374 4.351644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3603425 0.0902463 0.0777609</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= 248 248 248 248 248 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="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= 15225 NPrTT= 75190 LenC2= 11988 LenP2D= 36043.</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= 266 RedAO= T EigKep= 5.92D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 248 248 248 248 248 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">-1802.79664654860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.81736347552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020716926922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.10380488476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286441409236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1801.86381443738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.239990447372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.10720064826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.243386210879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.24944258449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142241936227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25209012645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002647541965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25253311229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000442985837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25265631192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123199628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25266730636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010994446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289567801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228371645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289887674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003198729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289777354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001103202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289942269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001649156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289952572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289952967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289952993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289952994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.25289952992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1803.25289953</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">1.798036272416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.048813418318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.547534315629e+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=      234092 IEndB=      234092 NGot=   402653184 MDV=   402506755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506755 LenY=   402435558</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">-1.23380292e+00 6.52294951e-01 3.99406479e-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 1 1 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">-0.005460215 -0.031020317 -0.023142264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034160300 0.029008885 -0.007240793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002359422 0.012646580 0.024800650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016337148 0.013061589 0.018900964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008337136 -0.025982920 -0.021251427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004368561 -0.027070200 -0.021821170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006303876 -0.021936510 -0.000674164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370650 -0.005456171 0.004730228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007657735 0.021017976 -0.010601920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000408091 0.003255222 0.002545277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030142765 -0.005323806 -0.000151494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004293189 -0.010815350 -0.003067092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003002206 0.004320025 0.002130441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013952146 0.007912605 0.007630726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011793527 0.003989793 0.008091135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011898230 0.004450507 0.013560918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007157518 0.014085947 0.009137547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009308324 0.014162136 0.005680434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008197021 -0.000148978 -0.006644577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000393543 0.009152130 0.008529832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023263145 -0.018341969 0.005937060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007195165 -0.002505579 -0.007389194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000908977 0.003760644 -0.006679705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006798293 -0.000076559 0.002028183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007219117 -0.005001018 -0.008767647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009231201 -0.001072843 -0.007304574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007200796 -0.002406643 -0.004312672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109958 -0.006523999 0.002650763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003199453 -0.004123723 -0.005565083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002927928 0.004230175 0.003851572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559853 -0.007509139 -0.001728921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001031294 0.001911730 -0.006018144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002287697 0.000833682 0.006010449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006250800 0.001794797 0.003560930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004320850 0.005007397 0.004423421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001091761 0.005598142 -0.005502316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003382929 0.005536017 0.009110970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666757 0.008713428 0.003399259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004577242 -0.002043857 0.002393970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815232 -0.001524303 -0.003435783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002097488 0.004434479 0.002194213</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034160300</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010666851</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28177930628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28182659147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047285190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28182636479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000226685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28182677927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28182688351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28182689646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28182689741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28182689747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28182689746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1803.28182690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.796446041876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.946617592838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.497505086769e+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=      234092 IEndB=      234092 NGot=   402653184 MDV=   402506755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506755 LenY=   402435558</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"/>
                  </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="266">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-100.710063 -100.708391 -18.818936 -18.818565 -18.777790 -18.762448 -10.046546 -9.995305 -9.989618 -9.980358 -9.977535 -9.964789 -9.963409 -9.944156 -9.938108 -9.936589 -9.935683 -9.898830 -9.894215 -9.888031 -9.881122 -9.189047 -9.187203 -7.014941 -7.013448 -7.000951 -7.000721 -6.999216 -6.998384 -1.025409 -0.999827 -0.949106 -0.931982 -0.830626 -0.795638 -0.760879 -0.740661 -0.719419 -0.702681 -0.695157 -0.668195 -0.647857 -0.637854 -0.586077 -0.570946 -0.554369 -0.545297 -0.517303 -0.515694 -0.506006 -0.478386 -0.463632 -0.458805 -0.448320 -0.439542 -0.425065 -0.420534 -0.419045 -0.412096 -0.402949 -0.394178 -0.388745 -0.382181 -0.375056 -0.370045 -0.364502 -0.363043 -0.353508 -0.349843 -0.343609 -0.328238 -0.325341 -0.320112 -0.314747 -0.309358 -0.300956 -0.300161 -0.286364 -0.281545 -0.277166 -0.274884 -0.270937 -0.268234 -0.261523 -0.243200 -0.239617 -0.209268 -0.208064 -0.066345 -0.058611 -0.049898 -0.038893 -0.003867 0.021055 0.050272 0.058167 0.073853 0.078409 0.084939 0.090005 0.096621 0.101047 0.104846 0.112783 0.118406 0.125067 0.127217 0.132171 0.140824 0.143769 0.146007 0.147818 0.154704 0.165294 0.166786 0.169656 0.176995 0.181554 0.186681 0.188856 0.194432 0.199792 0.207337 0.210564 0.215869 0.219521 0.222669 0.231763 0.241750 0.256367 0.258839 0.262820 0.272215 0.275946 0.277840 0.281490 0.286099 0.290921 0.295798 0.303470 0.317439 0.323604 0.328942 0.332808 0.336027 0.339409 0.346868 0.348651 0.351636 0.357774 0.365502 0.370843 0.381360 0.384758 0.385880 0.389238 0.397452 0.398906 0.402086 0.413684 0.421743 0.426661 0.441391 0.445730 0.467139 0.479427 0.486324 0.490613 0.499010 0.508066 0.520176 0.527338 0.537823 0.572928 0.586173 0.588356 0.601488 0.612845 0.640190 0.657262 0.663076 0.679031 0.689238 0.705434 0.720859 0.736758 0.749625 0.775264 0.783619 0.802104 0.822491 0.833396 0.843769 0.849492 0.867976 0.871677 0.893060 0.900092 0.901814 0.916236 0.934009 0.941867 0.952893 0.959443 0.974247 0.978875 0.990805 1.018517 1.028250 1.036901 1.046631 1.061157 1.065790 1.073388 1.083866 1.099762 1.109667 1.114297 1.128342 1.142391 1.144408 1.183477 1.185873 1.213716 1.235381 1.245747 1.254527 1.261957 1.299811 1.323268 1.383597 1.414215 1.421681 1.653005 1.729178 1.757186 1.786111 5.865111 5.876888 5.895439 5.901153 5.909092 5.913881 8.771478 8.856430 22.231235 22.393144 22.447652 22.487668 22.501715 22.548982 22.567712 22.573930 22.591864 22.615206 22.628693 22.641180 22.663109 22.669830 22.751488 41.499436 41.517432 41.540800 41.542120 217.666062 217.767237</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">137.016898 137.016887 29.115621 29.115601 29.116807 29.117806 15.956137 15.956374 15.956648 15.955467 15.956524 15.957670 15.959729 15.959381 15.954129 15.954944 15.954715 15.956285 15.957505 15.958976 15.957825 21.398130 21.398395 20.478967 20.478736 20.497739 20.497625 20.497820 20.498545 2.467900 2.549267 2.773275 2.508802 1.858942 2.552682 2.389289 1.580284 1.663168 1.606815 1.977117 1.994464 1.475768 1.716946 1.575898 1.577603 1.837063 1.618292 1.592795 1.275584 1.542995 1.448349 1.179435 1.318176 1.727141 1.726637 1.457644 1.486163 1.599936 1.460830 1.620989 1.144988 1.338991 1.514470 1.162720 1.278704 1.604903 1.695868 1.631834 1.364372 1.235243 1.459521 1.468170 1.217986 2.046245 2.192286 1.878664 1.517014 1.244473 1.107243 2.403003 2.031293 2.095493 2.458650 2.091522 2.433933 1.680088 1.950103 2.217106 1.685514 2.041116 1.811980 2.678901 2.715647 2.372453 1.669969 1.722874 1.679396 1.907103 1.229883 1.366391 1.522800 1.337331 1.251559 1.358596 1.571836 1.326068 1.447079 1.301005 1.212884 1.515876 1.641693 1.420032 1.367073 1.017441 1.253823 1.458573 1.472822 1.104679 1.271648 1.066334 1.372933 1.627916 1.894505 1.474794 1.656481 1.357327 1.428668 1.537804 1.166977 1.671390 1.725367 1.491362 1.581913 1.360246 1.455878 1.594950 1.306980 1.550237 1.628615 1.492583 1.421719 1.684017 1.487225 1.554612 1.413340 1.877876 2.177006 1.527911 2.049198 1.868172 1.652179 1.743219 1.612283 1.554761 1.674841 2.067763 2.470825 2.196606 2.394245 1.868181 2.138989 2.028622 2.327521 2.070774 1.997172 2.020726 2.900867 2.287150 2.016365 2.293471 2.657605 1.732736 2.923073 1.956821 2.451563 2.838196 2.027782 2.132738 3.029781 2.396849 3.100955 3.030873 2.972973 2.936795 2.611160 2.412394 2.794118 2.654696 2.814069 2.719656 2.678101 2.853258 2.822201 2.945122 2.758244 2.877420 2.845667 2.920721 2.860736 2.942497 2.894641 2.877161 2.962422 2.882381 3.019986 3.035972 2.969980 2.937145 2.884667 2.882317 2.526752 2.921467 2.780204 2.799793 2.687692 2.885351 2.621731 2.656771 2.777916 2.854802 3.474066 2.885504 2.861883 2.745261 2.760458 2.926678 2.854303 2.752975 3.133405 2.811475 3.068085 2.837443 3.188844 5.119972 5.048327 5.291484 5.392979 16.519163 16.516654 16.536438 16.560314 16.568235 16.523832 34.835983 34.894518 57.407616 57.408764 57.410072 57.404954 57.414351 57.407144 57.394776 57.387452 57.400236 57.394975 57.380888 57.390682 57.396545 57.372486 57.383457 105.848266 105.843801 105.844318 105.843362 561.879794 561.990312</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.796446041876D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6615.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-19T23:49:39.000+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">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <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 H H 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">-0.002442 -0.050819 -0.287308 -0.247900 -0.223163 -0.193600 0.050344 -0.377396 -0.250923 -0.345754 -0.335643 -0.709177 -0.686983 0.212267 -0.394985 0.490134 -0.301024 -0.296812 -0.195305 -0.231671 -0.104808 0.225263 0.188131 0.208080 0.194114 0.176821 0.183194 0.230006 0.222037 0.247573 0.226254 0.230622 0.223735 0.211648 0.213618 0.205579 0.247208 0.250250 0.259086 0.281934 0.257815</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                            dictRef="x:d"
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6683 7.0415 -4.0110</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14010.6662 -3125.8101 -853.5430 -171.2400 -164.5482 -6.8135 -217.6324 -103.4947 -187.3574 -2771.1221 -2359.3228 -632.2390 -74.2685 -16.2534 1.6382</array>
                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1803.2818269</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.244E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.557E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4629807,-2.4495363,2.912517,3.4707531,5.2351528,-2.98211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20Cl2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5319628 0.5682729 0.5658956</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="3.6411686"
                        y3="-1.98981902"
                        z3="-1.96352356">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000740 -0.000007741 -0.000007149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016010 0.000010822 -0.000001201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007505 0.000003596 -0.000006900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012262 -0.000020837 0.000002139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001720 0.000010514 -0.000007407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000414 0.000004246 0.000005367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006830 0.000007336 -0.000002476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009622 -0.000008516 0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001786 -0.000007001 0.000005280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000736 0.000002793 0.000001468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014565 0.000016730 -0.000004541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001614 -0.000006519 0.000009266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001947 -0.000003798 -0.000002494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002904 0.000002906 0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002855 -0.000003854 0.000007188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006967 -0.000010895 -0.000007936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005212 0.000018321 0.000021795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001477 0.000003347 -0.000000526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011340 -0.000002763 -0.000009322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005787 0.000005305 0.000000030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000030064 -0.000011273 -0.000004563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004065 -0.000001833 0.000002239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001716 -0.000001550 -0.000000558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000439 0.000000271 -0.000001271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001218 -0.000004255 -0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001788 0.000003014 0.000004853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000612 -0.000002825 0.000000024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000108 0.000001898 -0.000002420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001327 -0.000000687 0.000004200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002229 -0.000003074 0.000005244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002017 -0.000001722 0.000003073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001423 -0.000003003 0.000003452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002337 0.000001964 0.000003410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001271 0.000000958 -0.000002270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001863 0.000000870 -0.000003068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001877 -0.000001505 -0.000001706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001669 0.000003032 -0.000001659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000082 -0.000001425 -0.000003095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002562 0.000003067 -0.000002015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001000 0.000002476 0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000815 0.000001611 -0.000004119</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.87590745"
                        y3="1.78933824"
                        z3="0.50060534"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.27508347"
                        y3="0.10901553"
                        z3="0.01706342"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.83698248"
                        y3="-1.08217573"
                        z3="1.13272686"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.56651932"
                        y3="-1.02068991"
                        z3="-0.09351706"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.78947147"
                        y3="-2.45136654"
                        z3="-0.45313893"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.86814337"
                        y3="-1.26260799"
                        z3="-0.32445944"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.61745232"
                        y3="2.40983838"
                        z3="-0.66187505"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.62286787"
                        y3="0.95235803"
                        z3="-1.13885852"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.21810559"
                        y3="2.90129176"
                        z3="-0.22727947"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.12980827"
                        y3="-1.79091718"
                        z3="0.9105731"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.07534953"
                        y3="-2.16213403"
                        z3="-0.65982769"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2381022"
                        y3="4.34602664"
                        z3="0.31521522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.75364828"
                        y3="-1.51856765"
                        z3="0.36885891"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.44121975"
                        y3="-0.64916698"
                        z3="0.75309412"/>
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                        id="a16"
                        x3="2.76173206"
                        y3="-0.32574894"
                        z3="0.1064144"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.85467365"
                        y3="-0.68715161"
                        z3="-0.72752982"/>
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                        id="a18"
                        x3="2.95439919"
                        y3="0.69868284"
                        z3="1.06801618"/>
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                        id="a19"
                        x3="5.10358296"
                        y3="-0.05299912"
                        z3="-0.61474032"/>
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                        id="a20"
                        x3="4.20407153"
                        y3="1.34601751"
                        z3="1.1936993"/>
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                        id="a21"
                        x3="5.26024963"
                        y3="0.96189675"
                        z3="0.35119975"/>
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                        id="a22"
                        x3="-3.16982365"
                        y3="-1.23952344"
                        z3="-1.18925063"/>
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                        id="a23"
                        x3="-5.00619225"
                        y3="3.04997699"
                        z3="-1.48028935"/>
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                        id="a24"
                        x3="-5.32499359"
                        y3="2.5051115"
                        z3="0.18531789"/>
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                        id="a25"
                        x3="-5.62327267"
                        y3="0.67010456"
                        z3="-1.53173964"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.87392245"
                        y3="0.80328531"
                        z3="-1.95006705"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52649199"
                        y3="2.83860161"
                        z3="-1.09322995"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.82933222"
                        y3="2.20845185"
                        z3="0.54262075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.93086458"
                        y3="-2.87224456"
                        z3="0.80881907"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.70980009"
                        y3="-1.57509831"
                        z3="1.82111289"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.74316407"
                        y3="-3.18035366"
                        z3="-0.93324987"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.63947459"
                        y3="-1.75185195"
                        z3="-1.5152604"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7629316"
                        y3="-2.23001567"
                        z3="0.20231127"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.89326235"
                        y3="4.4251032"
                        z3="1.20331765"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.22694732"
                        y3="4.68068268"
                        z3="0.61187016"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.61779323"
                        y3="5.05475113"
                        z3="-0.44541175"/>
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                        id="a37"
                        x3="0.67194892"
                        y3="-0.81436368"
                        z3="1.82509688"/>
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                        id="a38"
                        x3="0.16348411"
                        y3="0.41510015"
                        z3="0.61594937"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.13748569"
                        y3="1.00425279"
                        z3="1.72744393"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.9301254"
                        y3="-0.34667684"
                        z3="-1.2662245"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.34411325"
                        y3="2.13508535"
                        z3="1.93724655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" 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 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" 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 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.06409999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20Cl2O4/c1-3-4-7-19-11(2)9-21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,20,18,9,19,11,15,7,21,17,16,14,2,1,6,3,5,4/CRV:5.3,6.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41ClClOOOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s8;s8;s4s7;s7;s10;s4s6;s5s14;s5;s1s16;s16;s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014840</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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(C15H20Cl2O4)]</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="3.64117"
                        y3="-1.98982"
                        z3="-1.96352"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.87591"
                        y3="1.78934"
                        z3="0.50061"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.27508"
                        y3="0.10902"
                        z3="0.01706"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.83698"
                        y3="-1.08218"
                        z3="1.13273"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.56652"
                        y3="-1.02069"
                        z3="-0.09352"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.78947"
                        y3="-2.45137"
                        z3="-0.45314"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.86814"
                        y3="-1.26261"
                        z3="-0.32446"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.61745"
                        y3="2.40984"
                        z3="-0.66188"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.62287"
                        y3="0.95236"
                        z3="-1.13886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.21811"
                        y3="2.90129"
                        z3="-0.22728"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.12981"
                        y3="-1.79092"
                        z3="0.91057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.07535"
                        y3="-2.16213"
                        z3="-0.65983"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2381"
                        y3="4.34603"
                        z3="0.31522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.75365"
                        y3="-1.51857"
                        z3="0.36886"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.44122"
                        y3="-0.64917"
                        z3="0.75309"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.76173"
                        y3="-0.32575"
                        z3="0.10641"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.85467"
                        y3="-0.68715"
                        z3="-0.72753"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9544"
                        y3="0.69868"
                        z3="1.06802"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.10358"
                        y3="-0.0530"
                        z3="-0.61474"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.20407"
                        y3="1.34602"
                        z3="1.1937"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.26025"
                        y3="0.9619"
                        z3="0.3512"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.16982"
                        y3="-1.23952"
                        z3="-1.18925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.00619"
                        y3="3.04998"
                        z3="-1.48029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.32499"
                        y3="2.50511"
                        z3="0.18532"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.62327"
                        y3="0.67011"
                        z3="-1.53174"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.87392"
                        y3="0.80329"
                        z3="-1.95007"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52649"
                        y3="2.8386"
                        z3="-1.09323"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.82933"
                        y3="2.20845"
                        z3="0.54262"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.93087"
                        y3="-2.87225"
                        z3="0.80882"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.7098"
                        y3="-1.5751"
                        z3="1.82111"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.74316"
                        y3="-3.18035"
                        z3="-0.93325"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.63948"
                        y3="-1.75185"
                        z3="-1.51526"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.76293"
                        y3="-2.23002"
                        z3="0.20231"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.89326"
                        y3="4.4251"
                        z3="1.20332"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.22695"
                        y3="4.68068"
                        z3="0.61187"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.61779"
                        y3="5.05475"
                        z3="-0.44541"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.67195"
                        y3="-0.81436"
                        z3="1.8251"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.16348"
                        y3="0.4151"
                        z3="0.61595"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.13749"
                        y3="1.00425"
                        z3="1.72744"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.93013"
                        y3="-0.34668"
                        z3="-1.26623"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.34411"
                        y3="2.13509"
                        z3="1.93725"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" 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 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" 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 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">315.06409999999977</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/C15H20Cl2O4/c1-3-4-7-19-11(2)9-21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,20,18,9,19,11,15,7,21,17,16,14,2,1,6,3,5,4/CRV:5.3,6.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41ClClOOOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s8;s8;s4s7;s7;s10;s4s6;s5s14;s5;s1s16;s16;s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6375.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=000014840-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">000014840</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 1 1 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 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 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 1 1 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">0.000324 0.000063 0.084076 0.026923</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">-2.430926e-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">1849.3846116073</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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="3.641169"
                                 y3="-1.989819"
                                 z3="-1.963524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.875907"
                                 y3="1.789338"
                                 z3="0.500605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.275083"
                                 y3="0.109016"
                                 z3="0.017063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.836982"
                                 y3="-1.082176"
                                 z3="1.132727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.566519"
                                 y3="-1.02069"
                                 z3="-0.093517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.789471"
                                 y3="-2.451367"
                                 z3="-0.453139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.868143"
                                 y3="-1.262608"
                                 z3="-0.324459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.617452"
                                 y3="2.409838"
                                 z3="-0.661875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.622868"
                                 y3="0.952358"
                                 z3="-1.138859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.218106"
                                 y3="2.901292"
                                 z3="-0.227279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.129808"
                                 y3="-1.790917"
                                 z3="0.910573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.07535"
                                 y3="-2.162134"
                                 z3="-0.659828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.238102"
                                 y3="4.346027"
                                 z3="0.315215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.753648"
                                 y3="-1.518568"
                                 z3="0.368859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.44122"
                                 y3="-0.649167"
                                 z3="0.753094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.761732"
                                 y3="-0.325749"
                                 z3="0.106414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.854674"
                                 y3="-0.687152"
                                 z3="-0.72753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.954399"
                                 y3="0.698683"
                                 z3="1.068016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.103583"
                                 y3="-0.052999"
                                 z3="-0.61474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.204072"
                                 y3="1.346018"
                                 z3="1.193699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.26025"
                                 y3="0.961897"
                                 z3="0.3512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.169824"
                                 y3="-1.239523"
                                 z3="-1.189251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.006192"
                                 y3="3.049977"
                                 z3="-1.480289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.324994"
                                 y3="2.505112"
                                 z3="0.185318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.623273"
                                 y3="0.670105"
                                 z3="-1.53174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.873922"
                                 y3="0.803285"
                                 z3="-1.950067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.526492"
                                 y3="2.838602"
                                 z3="-1.09323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.829332"
                                 y3="2.208452"
                                 z3="0.542621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.930865"
                                 y3="-2.872245"
                                 z3="0.808819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.7098"
                                 y3="-1.575098"
                                 z3="1.821113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.743164"
                                 y3="-3.180354"
                                 z3="-0.93325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.639475"
                                 y3="-1.751852"
                                 z3="-1.51526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.762932"
                                 y3="-2.230016"
                                 z3="0.202311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.893262"
                                 y3="4.425103"
                                 z3="1.203318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.226947"
                                 y3="4.680683"
                                 z3="0.61187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.617793"
                                 y3="5.054751"
                                 z3="-0.445412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.671949"
                                 y3="-0.814364"
                                 z3="1.825097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.163484"
                                 y3="0.4151"
                                 z3="0.615949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.137486"
                                 y3="1.004253"
                                 z3="1.727444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.930125"
                                 y3="-0.346677"
                                 z3="-1.266225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.344113"
                                 y3="2.135085"
                                 z3="1.937247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" 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 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" 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 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.06409999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20Cl2O4/c1-3-4-7-19-11(2)9-21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,20,18,9,19,11,15,7,21,17,16,14,2,1,6,3,5,4/CRV:5.3,6.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41ClClOOOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s8;s8;s4s7;s7;s10;s4s6;s5s14;s5;s1s16;s16;s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.551350 0.000000 8.425846 11.287244 0.000000 6.357730 9.195630 2.933936 0.000000 2.956401 6.036459 5.950864 3.618187 0.000000 4.703707 8.811993 4.350419 2.342421 2.779722 0.000000 7.720436 11.199541 1.470915 2.506304 5.444943 3.302715 0.000000 9.447544 11.568651 2.423212 4.811005 7.094579 6.190987 3.763266 0.000000 8.810833 11.645179 1.472527 4.130447 6.579831 5.172087 2.477687 1.533555 0.000000 8.601579 10.181127 2.995615 4.430027 6.188091 5.882197 4.215454 1.545500 2.569568 0.000000 7.358405 10.634878 2.391602 1.490995 4.863839 2.788025 1.532825 4.725677 3.735633 4.829009 0.000000 8.815158 12.640937 2.501346 3.855722 6.762989 4.300597 1.542390 4.594845 3.183437 5.410613 2.527666 0.000000 9.626005 10.433801 4.372240 5.665408 7.214783 7.265723 5.680046 2.570241 3.943209 1.543360 6.166706 6.832448 0.000000 4.997650 8.316833 3.895291 1.395545 2.417612 1.243816 3.200982 5.605691 4.832137 5.095498 2.452298 4.488817 6.369369 0.000000 4.406476 6.885874 4.833228 2.349856 1.456392 2.493496 4.484199 6.078636 5.638205 5.192067 3.752417 5.892195 6.219414 1.526828 0.000000 2.797710 4.642781 7.050799 4.772177 1.396943 4.176409 6.709590 7.907342 7.597143 6.803206 6.124021 8.085746 7.607043 3.721504 2.430549 0.000000 1.808371 4.095017 8.202515 6.000962 2.397681 4.975523 7.754709 9.020675 8.644415 7.946785 7.258420 9.051270 8.759434 4.809361 3.720935 1.421477 0.000000 4.109736 4.109709 7.329230 5.112042 2.496320 5.123796 7.234136 7.953207 7.896178 6.680501 6.575749 8.697505 7.226126 4.376601 2.869136 1.418189 2.440291 0.000000 2.776535 2.789145 9.401319 7.230788 3.703906 6.364461 9.057554 10.028275 9.792308 8.839031 8.551939 10.395247 9.476284 6.117394 4.895305 2.465506 1.405221 2.831199 0.000000 4.627389 2.795642 8.649319 6.511081 3.770268 6.485960 8.618027 9.077123 9.138417 7.715360 7.981624 10.092094 8.072035 5.784912 4.281816 2.461166 2.819039 1.412983 2.456994 0.000000 4.085584 1.821353 9.579229 7.426959 4.215694 6.992600 9.419793 10.034533 9.994818 8.716560 8.847822 10.844647 9.147438 6.505381 5.097067 2.821444 2.420468 2.429003 1.409822 1.404587 0.000000 6.895801 10.627621 2.120224 2.681941 4.866361 2.770651 1.111777 3.961261 2.630251 4.251361 2.171381 2.182322 5.785019 2.888508 4.142567 6.139795 7.061294 6.808671 8.377778 8.169322 8.847903 0.000000 10.020475 12.111871 3.380212 5.826357 7.854553 7.007179 4.607547 1.109368 2.159518 2.188468 5.715881 5.276745 2.833676 6.509615 6.953126 8.617064 9.646125 8.682940 10.610617 9.740773 10.635519 4.675121 0.000000 10.257388 12.225945 2.621431 5.092391 7.746095 6.748724 4.071609 1.107894 2.158117 2.183156 4.878596 4.749714 2.785850 6.092692 6.597050 8.568263 9.761667 8.520017 10.767509 9.652120 10.698431 4.533926 1.781224 0.000000 9.648395 12.712695 2.128668 4.950341 7.524652 5.854281 2.876350 2.189752 1.111230 3.530530 4.270701 3.013640 4.755280 5.667082 6.613548 8.601371 9.608349 8.963035 10.790237 10.220645 11.049058 3.127841 2.459111 2.530713 0.000000 8.017369 11.069639 2.124274 4.148217 6.030925 4.727303 2.628792 2.189358 1.114092 2.792799 3.932792 3.449907 4.252857 4.528193 5.295011 7.038163 7.965375 7.466307 9.116574 8.685149 9.420939 2.290777 2.559365 3.092199 1.803597 0.000000 7.881060 9.594080 3.426509 4.561010 5.713694 5.604528 4.383031 2.177618 2.820424 1.110014 5.080518 5.629554 2.182301 4.926014 4.937688 6.278342 7.299586 6.268206 8.173638 7.263494 8.138904 4.129673 2.518612 3.094756 3.805880 2.586939 0.000000 8.110094 9.714375 2.602698 3.487294 5.491406 5.183289 3.725482 2.165350 2.760782 1.106309 4.027484 5.058903 2.188158 4.269583 4.348195 6.154059 7.394169 6.000582 8.329753 7.115930 8.187300 3.873480 3.088535 2.538504 3.804680 3.046171 1.778991 0.000000 7.187224 10.862694 3.364776 2.122697 4.946608 2.520961 2.180307 5.736542 4.613449 5.872796 1.104175 2.694438 7.241650 2.601207 4.039324 6.275641 7.292362 6.888762 8.632904 8.297542 9.055629 2.591364 6.679799 5.919170 5.027477 4.691517 6.032834 5.088679 0.000000 8.278419 11.185721 2.531873 2.055309 5.640276 3.803734 2.173983 4.782131 3.997895 4.947296 1.100932 2.892128 6.127801 3.294097 4.385086 6.810418 8.031519 7.081581 9.269622 8.459074 9.437096 3.076764 5.828482 4.683246 4.465864 4.461551 5.419812 4.089623 1.820459 0.000000 8.530878 12.718356 3.455742 4.137210 6.721711 4.048903 2.194092 5.598187 4.139572 6.309565 2.816582 1.105386 7.776264 4.513675 6.010699 8.096489 8.954395 8.848981 10.336355 10.250121 10.903043 2.511525 6.259829 5.823594 3.994849 4.202247 6.416156 5.905944 2.532620 3.351299 0.000000 9.294510 13.162011 2.769911 4.681800 7.381213 5.013977 2.189745 4.369492 2.913403 5.401266 3.490648 1.103781 6.804510 5.241720 6.583023 8.674323 9.586082 9.302317 10.913768 10.669146 11.386488 2.543214 4.843535 4.594846 2.422067 3.136074 5.562467 5.274067 3.740747 3.858273 1.784020 0.000000 9.653272 13.265913 2.778324 4.194794 7.434436 5.021347 2.191709 4.856664 3.636755 5.743780 2.761844 1.104835 7.044988 5.062294 6.426037 8.735292 9.784855 9.236806 11.112521 10.635414 11.476978 3.105114 5.593042 4.755367 3.381884 4.171571 6.151736 5.331212 2.966633 2.695327 1.797934 1.787158 0.000000 10.389791 11.109278 4.492393 5.879064 7.819696 7.724196 5.889379 2.839840 4.251832 2.196462 6.269567 6.946966 1.106442 6.773531 6.688696 8.250014 9.481236 7.797113 10.212833 8.663006 9.823781 6.191586 3.214239 2.602412 4.957166 4.802268 3.107922 2.545979 7.371101 6.034711 7.945454 6.970990 6.984861 0.000000 9.250029 9.551660 5.044680 5.799475 6.884302 7.353007 6.236421 3.534640 4.765070 2.202907 6.541100 7.520290 1.105637 6.376549 5.962077 7.085673 8.221542 6.550629 8.811866 7.267498 8.363937 6.259544 3.841944 3.809587 5.675811 4.930544 2.527915 2.545504 7.588215 6.541859 8.397300 7.586009 7.773589 1.786543 0.000000 10.228546 11.030667 5.010610 6.582073 7.994492 8.021301 6.323474 2.835796 4.280266 2.201072 6.995713 7.365723 1.106801 7.216293 7.102583 8.363769 9.427980 8.028667 10.108421 8.810389 9.808450 6.353885 2.649102 3.132573 4.942386 4.517140 2.553805 3.114370 8.054951 7.007175 8.325947 7.180642 7.621614 1.786239 1.786680 0.000000 4.954958 6.857305 5.347405 2.616455 2.126947 3.163208 5.043208 6.675198 6.319923 5.757680 4.030306 6.404903 6.648148 2.156121 1.108926 2.749511 4.081890 2.841137 5.115844 4.188294 5.136145 4.901660 7.622335 7.047774 7.287100 6.126467 5.664876 4.800118 4.271764 4.447298 6.521490 7.202148 6.785661 6.977089 6.330171 7.616010 0.000000 4.952939 6.852624 4.489235 2.551619 2.129165 3.204326 4.466888 5.335650 5.126126 4.281044 3.974806 5.976213 5.207054 2.154358 1.108427 2.749432 4.079801 2.841477 5.112562 4.186497 5.132845 4.136117 6.169468 5.888717 6.177714 4.799560 4.003826 3.489762 4.518720 4.518367 6.277141 6.550730 6.503087 5.734310 4.889721 6.078726 1.797820 0.000000 4.984855 4.957230 6.696857 4.528054 2.782498 5.026264 6.739180 7.301623 7.343076 6.008499 6.018691 8.231044 6.485275 4.070508 2.561342 2.187768 3.440419 1.093419 3.924454 2.161588 3.412843 6.458264 8.093619 7.766553 8.423973 7.049929 5.750976 5.246254 6.446650 6.391602 8.481366 8.865234 8.671974 6.953190 5.814544 7.365533 2.337670 2.340770 0.000000 2.902664 2.928951 10.295667 8.162345 4.568435 7.088286 9.885945 10.918562 10.633408 9.763137 9.429033 11.170680 10.420116 6.979946 5.856383 3.453012 2.171086 3.923825 1.092635 3.449015 2.185672 9.143969 11.453651 11.701170 11.601093 9.894917 9.038269 9.302080 9.444652 10.196511 11.048063 11.657280 11.934452 11.196761 9.764190 11.000541 6.117468 6.113676 5.017088 0.000000 5.720575 2.931461 9.059945 7.014553 4.668827 7.287192 9.170648 9.334911 9.553430 7.903126 8.504531 10.674136 8.062831 6.464997 4.938304 3.451316 3.912238 2.179477 3.446323 1.093207 2.175137 8.810347 9.997239 9.833504 10.654990 9.188090 7.542144 7.308124 8.903483 8.868171 10.912023 11.256114 11.145244 8.581211 7.170462 8.808715 4.711328 4.709760 2.488373 4.351644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20Cl2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.218934"
                                 y3="-2.382963"
                                 z3="1.524117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.534866"
                                 y3="1.734558"
                                 z3="-0.16943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.63996"
                                 y3="0.14551"
                                 z3="-0.160965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.196199"
                                 y3="-0.857783"
                                 z3="-1.437452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.186581"
                                 y3="-1.064494"
                                 z3="-0.170431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.190246"
                                 y3="-2.504582"
                                 z3="-0.109654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.253473"
                                 y3="-1.270592"
                                 z3="-0.066768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.969217"
                                 y3="2.290563"
                                 z3="0.91713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.998205"
                                 y3="0.771165"
                                 z3="1.122994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.55758"
                                 y3="2.833375"
                                 z3="0.598999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.500065"
                                 y3="-1.577423"
                                 z3="-1.365916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.475679"
                                 y3="-2.199447"
                                 z3="0.082921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.55303"
                                 y3="4.352397"
                                 z3="0.326035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.130621"
                                 y3="-1.439396"
                                 z3="-0.749109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.079753"
                                 y3="-0.531189"
                                 z3="-0.952476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.392332"
                                 y3="-0.361115"
                                 z3="-0.224036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.467131"
                                 y3="-0.881745"
                                 z3="0.546903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.612101"
                                 y3="0.81725"
                                 z3="-0.981939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.724449"
                                 y3="-0.254594"
                                 z3="0.56881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.870541"
                                 y3="1.459681"
                                 z3="-0.970321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.908197"
                                 y3="0.915662"
                                 z3="-0.195609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.569644"
                                 y3="-1.413303"
                                 z3="0.798136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.364876"
                                 y3="2.777793"
                                 z3="1.831876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.661304"
                                 y3="2.546631"
                                 z3="0.090768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.008048"
                                 y3="0.436234"
                                 z3="1.443728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.264688"
                                 y3="0.468116"
                                 z3="1.904861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.881388"
                                 y3="2.606185"
                                 z3="1.449458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.163267"
                                 y3="2.285563"
                                 z3="-0.27755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.314395"
                                 y3="-2.661959"
                                 z3="-1.458159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.062274"
                                 y3="-1.193097"
                                 z3="-2.23094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.159018"
                                 y3="-3.25468"
                                 z3="0.172855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.049761"
                                 y3="-1.942589"
                                 z3="0.989996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.149295"
                                 y3="-2.101419"
                                 z3="-0.787305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.192227"
                                 y3="4.599204"
                                 z3="-0.542716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.533505"
                                 y3="4.721366"
                                 z3="0.109553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.937936"
                                 y3="4.917381"
                                 z3="1.196465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.326771"
                                 y3="-0.503436"
                                 z3="-2.033183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.188908"
                                 y3="0.494546"
                                 z3="-0.629522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.809736"
                                 y3="1.24776"
                                 z3="-1.587279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.536702"
                                 y3="-0.672105"
                                 z3="1.168627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.031507"
                                 y3="2.367946"
                                 z3="-1.557045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" 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 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" 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 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">315.06409999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20Cl2O4/c1-3-4-7-19-11(2)9-21-15(18)10-20-14-6-5-12(16)8-13(14)17/h5-6,8,11H,3-4,7,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,8,20,18,9,19,11,15,7,21,17,16,14,2,1,6,3,5,4/CRV:5.3,6.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41ClClOOOO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s3s8;s8;s4s7;s7;s10;s4s6;s5s14;s5;s1s16;s16;s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3603425 0.0902463 0.0777609</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= 15225 NPrTT= 75190 LenC2= 11988 LenP2D= 36043.</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= 266 RedAO= T EigKep= 5.92D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 247 247 248 248 248 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">-1802.85987892127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.83896776240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020911158863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.11126765453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272299892128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.11263898193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.998628672604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.18118630354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.068547321607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.27852931964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097343016103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28125433402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002725014380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28157074397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316409948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28161657988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045835917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28162049487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003914989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173615463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115659754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173880498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002650354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173768391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001121072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173916093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001477024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173920242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173920377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173920395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173920397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1803.28173920394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1803.28173920</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">1.796446310632e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.946617861774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.497505200331e+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=      234532 IEndB=      234532 NGot=   402653184 MDV=   402506315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402506315 LenY=   402435118</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= 402652504 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= 670000000 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= 1.57D-14 1.00D-09 XBig12= 3.21D+02 1.03D+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= 1.57D-14 1.00D-09 XBig12= 1.21D+02 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 5.75D-01 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 7.00D-04 3.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.47D-07 3.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.18D-11 3.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.65D-15 6.57D-09.</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 585 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 196.87 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">249.018 -31.805 199.037 -9.763 -26.501 142.550</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">373.790 -49.079 348.241 -29.279 -86.345 258.705</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">PT4147.899S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T00:07:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.71006 -100.70840 -18.81894 -18.81857 -18.77779 -18.76244 -10.04654 -9.99530 -9.98962 -9.98036 -9.97753 -9.96478 -9.96341 -9.94416 -9.93811 -9.93659 -9.93568 -9.89883 -9.89421 -9.88803 -9.88112 -9.18904 -9.18721 -7.01494 -7.01345 -7.00095 -7.00072 -6.99923 -6.99840 -1.02541 -0.99983 -0.94911 -0.93198 -0.83062 -0.79564 -0.76087 -0.74065 -0.71942 -0.70268 -0.69516 -0.66820 -0.64786 -0.63785 -0.58607 -0.57094 -0.55437 -0.54529 -0.51730 -0.51569 -0.50600 -0.47838 -0.46363 -0.45880 -0.44832 -0.43954 -0.42506 -0.42053 -0.41904 -0.41210 -0.40295 -0.39418 -0.38875 -0.38218 -0.37506 -0.37005 -0.36450 -0.36304 -0.35351 -0.34984 -0.34361 -0.32824 -0.32534 -0.32011 -0.31475 -0.30936 -0.30096 -0.30016 -0.28636 -0.28154 -0.27717 -0.27488 -0.27094 -0.26823 -0.26152 -0.24320 -0.23962 -0.20927 -0.20806</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.06635 -0.05861 -0.04990 -0.03889 -0.00387 0.02107 0.05030 0.05817 0.07386 0.07840 0.08494 0.09001 0.09663 0.10104 0.10487 0.11278 0.11840 0.12507 0.12722 0.13218 0.14083 0.14377 0.14601 0.14782 0.15471 0.16530 0.16679 0.16966 0.17700 0.18156 0.18668 0.18887 0.19444 0.19979 0.20734 0.21057 0.21589 0.21953 0.22267 0.23176 0.24179 0.25640 0.25883 0.26283 0.27223 0.27595 0.27785 0.28147 0.28610 0.29092 0.29581 0.30347 0.31744 0.32360 0.32893 0.33282 0.33603 0.33942 0.34687 0.34865 0.35167 0.35778 0.36551 0.37087 0.38136 0.38477 0.38592 0.38925 0.39747 0.39892 0.40209 0.41369 0.42176 0.42667 0.44136 0.44573 0.46711 0.47941 0.48634 0.49061 0.49901 0.50808 0.52020 0.52735 0.53785 0.57293 0.58617 0.58836 0.60155 0.61285 0.64020 0.65728 0.66306 0.67904 0.68923 0.70542 0.72088 0.73677 0.74965 0.77528 0.78363 0.80212 0.82249 0.83340 0.84377 0.84950 0.86799 0.87168 0.89306 0.90009 0.90181 0.91623 0.93401 0.94188 0.95290 0.95945 0.97427 0.97888 0.99081 1.01853 1.02827 1.03691 1.04663 1.06118 1.06580 1.07340 1.08387 1.09977 1.10967 1.11430 1.12834 1.14241 1.14443 1.18349 1.18589 1.21373 1.23539 1.24574 1.25453 1.26195 1.29982 1.32328 1.38361 1.41422 1.42169 1.65300 1.72919 1.75723 1.78612 5.86512 5.87691 5.89550 5.90118 5.90911 5.91398 8.77150 8.85645 22.23124 22.39315 22.44766 22.48767 22.50172 22.54899 22.56772 22.57393 22.59187 22.61521 22.62870 22.64118 22.66312 22.66984 22.75149 41.49944 41.51744 41.54080 41.54212 217.66607 217.76724</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 H H 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">-0.002465 -0.050877 -0.287346 -0.247998 -0.223189 -0.193594 0.050509 -0.377295 -0.251167 -0.345680 -0.335389 -0.709174 -0.687027 0.212239 -0.394828 0.490066 -0.300940 -0.296711 -0.195405 -0.231792 -0.104673 0.225220 0.188110 0.208061 0.194159 0.176863 0.183192 0.229964 0.221979 0.247463 0.226261 0.230645 0.223727 0.211645 0.213625 0.205586 0.247175 0.250203 0.259049 0.281973 0.257837</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.002465 -0.050877 -0.287346 -0.247998 -0.223189 -0.193594 0.275728 0.018876 0.119854 0.067475 0.134053 -0.028541 -0.056172 0.212239 0.102550 0.490066 -0.300940 -0.037662 0.086568 0.026045 -0.104673</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">1.51604139e+00 6.81722438e-01 -4.76450184e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.49018408e+02 -3.18046718e+01 1.99037132e+02 -9.76345400e+00 -2.65011004e+01 1.42550199e+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">-10.0643 -3.5637 -0.0013 0.0009 0.0016 1.6196 6.2066 10.8080 14.3038</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">5.8017 10.5705 13.6118 28.4783 36.4373 51.1538 61.0864 71.9831 79.6591 119.5675 127.0625 134.4175 156.0177 164.9242 168.7738 188.2957 197.8593 213.2295 229.6064 233.4572 256.3962 285.0890 307.5352 330.7392 338.3223 367.1726 391.5351 419.4763 440.1800 457.4936 494.4751 521.6145 533.2217 548.7966 576.6711 631.3650 661.7166 703.7989 708.8297 729.4743 780.6635 798.8587 805.7128 830.6705 856.4855 864.1959 867.3013 903.5930 919.2244 924.3861 956.9316 961.4501 973.7789 1001.1722 1018.3570 1036.2162 1041.4285 1071.4393 1081.5846 1085.6861 1105.5563 1120.3911 1126.0346 1138.2240 1150.8925 1160.9709 1206.7338 1212.8497 1238.1393 1238.2538 1256.7762 1260.6058 1288.0014 1301.0725 1302.5468 1319.5817 1351.5527 1359.2923 1364.1282 1372.7825 1383.5323 1387.1348 1388.4312 1390.3395 1429.0660 1446.3023 1451.0935 1466.7969 1469.5207 1473.4217 1477.3140 1477.4701 1483.2196 1487.5611 1570.2721 1595.4830 1678.8420 2918.9364 2958.4645 2967.4439 2967.6181 2969.7213 2971.0838 2985.3299 2988.1758 3023.8687 3027.2936 3036.0043 3044.6528 3069.9871 3070.9184 3084.7923 3091.6837 3123.2831 3160.3919 3179.9711 3182.8536</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">7.5586 4.4700 4.1992 3.8908 4.4228 9.5192 5.0319 1.9228 4.6085 3.1688 4.9171 3.1979 10.6627 4.5582 4.3542 1.8175 2.3740 4.9402 1.1753 3.5555 2.1294 2.7748 3.5394 7.7259 3.7094 10.0521 8.3924 4.3125 3.2322 2.3634 4.1009 3.0435 5.0462 4.1157 3.6884 7.8042 5.3463 3.6554 6.4096 1.3572 1.8072 1.4938 6.4612 1.9260 3.1001 1.3905 1.8312 2.1181 1.9139 1.3473 2.5729 1.4780 2.2626 1.8615 5.9655 3.5414 4.2915 2.6467 3.0263 2.5729 1.9924 2.2697 2.7319 2.0530 1.3509 2.0227 1.0780 1.2507 2.5645 1.3190 1.6318 1.1704 1.1124 1.2919 1.2854 1.2004 2.2193 1.6544 1.6770 1.7921 1.3893 1.2385 1.2209 4.2755 1.0996 1.2578 1.0822 1.0602 1.9829 1.0519 1.0427 1.0486 1.0767 1.0842 7.6285 7.6343 10.3664 1.0568 1.0840 1.0572 1.0625 1.0747 1.0432 1.0631 1.0533 1.0945 1.1043 1.0590 1.1017 1.0994 1.1009 1.0996 1.0997 1.1065 1.0878 1.0960 1.0942</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0001 0.0003 0.0005 0.0019 0.0035 0.0147 0.0111 0.0059 0.0172 0.0267 0.0468 0.0340 0.1529 0.0730 0.0731 0.0380 0.0548 0.1323 0.0365 0.1142 0.0825 0.1329 0.1972 0.4979 0.2502 0.7985 0.7580 0.4471 0.3690 0.2914 0.5908 0.4879 0.8453 0.7303 0.7227 1.8329 1.3793 1.0668 1.8974 0.4255 0.6489 0.5617 2.4713 0.7830 1.3399 0.6119 0.8116 1.0189 0.9528 0.6783 1.3881 0.8050 1.2641 1.0993 3.6450 2.2404 2.7423 1.7902 2.0858 1.7868 1.4348 1.6787 2.0409 1.5671 1.0543 1.6063 0.9249 1.0840 2.3163 1.1916 1.5186 1.0958 1.0872 1.2885 1.2849 1.2316 2.3886 1.8010 1.8386 1.9899 1.5669 1.4041 1.3867 4.8695 1.3231 1.5502 1.3426 1.3440 2.5230 1.3455 1.3407 1.3486 1.3955 1.4136 11.0826 11.4499 17.2146 5.3052 5.5901 5.4848 5.5133 5.5843 5.4254 5.5822 5.5414 5.8967 5.9630 5.7512 6.0171 6.1047 6.1167 6.1651 6.1932 6.3594 6.4014 6.5296 6.5311</array>
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                        <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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="41">34.96885 34.96885 15.99491 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">334.07386</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99994 0.00884 0.00613 -0.00895 0.99979 0.01847 -0.00597 -0.01853 0.99981</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.36034 0.09025 0.07776</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">846523.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="117">8.35 15.21 19.58 40.97 52.43 73.60 87.89 103.57 114.61 172.03 182.81 193.40 224.47 237.29 242.83 270.92 284.68 306.79 330.35 335.89 368.90 410.18 442.47 475.86 486.77 528.28 563.33 603.53 633.32 658.23 711.44 750.49 767.19 789.59 829.70 908.39 952.06 1012.61 1019.85 1049.55 1123.20 1149.38 1159.24 1195.15 1232.29 1243.38 1247.85 1300.07 1322.56 1329.98 1376.81 1383.31 1401.05 1440.46 1465.19 1490.88 1498.38 1541.56 1556.16 1562.06 1590.65 1611.99 1620.11 1637.65 1655.88 1670.38 1736.22 1745.02 1781.40 1781.57 1808.22 1813.73 1853.14 1871.95 1874.07 1898.58 1944.58 1955.72 1962.67 1975.13 1990.59 1995.78 1997.64 2000.39 2056.10 2080.90 2087.80 2110.39 2114.31 2119.92 2125.52 2125.75 2134.02 2140.27 2259.27 2295.54 2415.48 4199.69 4256.57 4269.48 4269.74 4272.76 4274.72 4295.22 4299.31 4350.67 4355.59 4368.13 4380.57 4417.02 4418.36 4438.32 4448.24 4493.70 4547.09 4575.26 4579.41</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.322424</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.346146</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.347090</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.262179</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1802.959315</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1802.935593</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1802.934649</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1803.019560</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">84.322</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">178.710</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.313</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.095</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">215.433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">78.360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">99.301</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">9.093</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.398</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.933</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.444</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.422</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.098</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.899</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.107</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.926</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.990</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.598</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.493</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.881</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.449</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.245</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.153</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.016</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.882</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.852</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.686</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.503</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.376</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.256</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.220</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.540</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.092</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.488</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.994</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.428</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.894</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.383</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.826</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.344</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.773</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.262</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.177</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.580</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.142</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.082</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.492</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">27.845609</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.237016</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.663845</scalar>
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                  </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">3.8534 1.7328 -1.2110</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3952</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.2664 -144.5278 -134.6366</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2200 5.2933 2.4906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5439 -5.7175 4.1737 -5.2200 5.2933 2.4906</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">158.8318 1.0144 -4.4624 29.3008 -58.9749 36.3493 17.5936 -5.8476 -13.0713 21.0990</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13679.0441 -3200.4722 -774.6726 51.3928 -21.9443 -59.5718 -14.4161 -31.1063 -6.2694 -2735.6803 -2319.6594 -623.6249 13.2185 1.6899 -19.6598</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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