<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170488</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-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="4.5637"
                        y3="1.5860"
                        z3="-0.4944"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8956"
                        y3="-0.4290"
                        z3="1.2442"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3704"
                        y3="-0.5842"
                        z3="-0.5677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.7344"
                        y3="-0.7744"
                        z3="-1.0166"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.0401"
                        y3="0.7161"
                        z3="-1.1368"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6062"
                        y3="-1.0327"
                        z3="-0.0189"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2531"
                        y3="1.3256"
                        z3="0.2432"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0927"
                        y3="0.9825"
                        z3="1.1665"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7068"
                        y3="-0.8064"
                        z3="0.3303"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9977"
                        y3="-0.3267"
                        z3="-0.3199"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1986"
                        y3="-0.5249"
                        z3="0.6054"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.5258"
                        y3="-0.1319"
                        z3="-0.0353"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.6414"
                        y3="-1.2855"
                        z3="-0.6713"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.4744"
                        y3="-1.1730"
                        z3="-2.0034"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.9301"
                        y3="0.8682"
                        z3="-1.7571"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2077"
                        y3="1.2249"
                        z3="-1.6381"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5353"
                        y3="-2.1148"
                        z3="0.1444"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.3712"
                        y3="2.4114"
                        z3="0.1664"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.1806"
                        y3="0.9203"
                        z3="0.6660"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1693"
                        y3="1.4720"
                        z3="0.8369"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3065"
                        y3="1.3420"
                        z3="2.1782"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5511"
                        y3="-0.2582"
                        z3="1.2658"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.7797"
                        y3="-1.8765"
                        z3="0.5581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1518"
                        y3="-0.8674"
                        z3="-1.2620"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.8788"
                        y3="0.7280"
                        z3="-0.5937"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0513"
                        y3="0.0523"
                        z3="1.5267"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.2576"
                        y3="-1.5796"
                        z3="0.9009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.7128"
                        y3="-0.7215"
                        z3="-0.9380"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.3498"
                        y3="-0.3047"
                        z3="0.6633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 17 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</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/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,11,7,10,4,12,8,9,6,1,2,3/rA:29ClOOCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/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-27171.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=000170488.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170488</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 0 0 0 0 0 0 0 0 0 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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">12 6 8 6 9 5 6 13 14 7 15 16 17 8 18 19 20 21 10 22 23 11 24 25 12 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7786 1.4296 1.4273 1.4246 1.4199 1.5263 1.5281 1.0969 1.0956 1.5236 1.0954 1.0968 1.0966 1.5221 1.0949 1.0969 1.0959 1.0948 1.5229 1.0954 1.0965 1.5289 1.0971 1.0961 1.5253 1.0971 1.0969 1.0943 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">6 6 5 5 5 6 6 13 4 4 4 7 7 15 2 2 2 3 3 4 5 5 5 8 8 18 2 2 2 7 7 20 3 3 3 10 10 22 9 9 9 11 11 24 10 10 10 12 12 26 1 1 1 11 11 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">8 9 6 13 14 13 14 14 7 15 16 15 16 16 3 4 17 4 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">113.4206 111.4196 111.3693 108.3135 109.3843 109.0391 110.5718 108.0751 110.3248 110.0547 109.694 110.1064 109.5419 107.0596 112.5216 110.8575 107.3505 109.6168 108.1753 108.165 110.6515 110.3815 108.6335 110.3848 109.1184 107.5924 111.175 109.9833 107.5421 111.0549 109.7351 107.2071 108.8901 110.7299 109.545 109.1149 109.8613 108.6888 111.5042 109.2956 108.5287 110.2107 111.168 105.9592 113.3184 109.5455 109.2645 109.5127 108.3069 106.6703 112.0762 107.6883 107.5381 110.8785 110.2704 108.2371</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 8 6 6 6 9 9 9 6 6 6 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">6 6 6 8 8 8 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 4 17 7 20 21 2 4 17 10 22 23 7 15 16 7 15 16 7 15 16 2 3 17 2 3 17 2 3 17 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">64.5114 -58.6446 -176.5856 59.8304 -63.593 179.9784 56.1491 179.9962 -62.2704 179.1714 -60.8572 59.0048 -51.2067 -172.9064 69.5535 68.6934 -53.0064 -170.5465 -173.7316 64.5687 -52.9714 53.8701 -70.9462 171.314 -65.5997 169.584 51.8442 175.709 50.8927 -66.8471 51.7615 174.2502 -68.0046 173.4306 -64.0807 53.6645 -69.0896 53.3991 171.1443 -55.5968 67.2118 -174.437 -178.0836 -55.275 63.0762 63.8777 -173.3137 -54.9626 179.3867 -58.5158 56.6085 58.4203 -179.4822 -64.3579 -60.6423 61.4551 176.5794 176.6977 -60.6871 55.8348 55.1296 177.7448 -65.7333 -62.0479 60.5673 177.0891 60.9313 -59.441 -179.3041 -61.702 177.9256 58.0625 -177.6664 61.9612 -57.9019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 29705 LenC2= 5536 LenP2D= 18350.</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= 162 RedAO= T EigKep= 2.63D-03 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 9 out of a maximum of 170</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00251 0.00306 0.00426 0.00531 0.00649 0.00722 0.01278 0.01324 0.02722 0.03052 0.03447 0.03665 0.04191 0.04630 0.04806 0.04866 0.04912 0.04929 0.05122 0.05253 0.05438 0.05610 0.05674 0.05776 0.06149 0.07151 0.07803 0.07927 0.08001 0.08207 0.08221 0.08672 0.08856 0.09120 0.11168 0.11501 0.11876 0.12114 0.12288 0.12453 0.13593 0.14740 0.15345 0.16019 0.16362 0.19363 0.20085 0.21425 0.22035 0.22099 0.22510 0.22860 0.27124 0.28419 0.29258 0.29577 0.29745 0.29980 0.30083 0.31280 0.33939 0.34004 0.34014 0.34039 0.34054 0.34081 0.34115 0.34128 0.34147 0.34168 0.34190 0.34238 0.34277 0.34316 0.34381 0.34408 0.37749 0.38163 0.40173 0.41709 0.43173</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77292630D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00074945 0.00000073</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="160">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="160">3.59133 2.77072 2.80585 2.76218 2.78702 2.92295 2.90293 2.09181 2.08756 2.92461 2.08946 2.09103 2.09600 2.90716 2.09269 2.09340 2.09608 2.08314 2.89361 2.09546 2.10451 2.91770 2.09284 2.08867 2.88740 2.09254 2.10175 2.08117 2.07945 1.96952 1.97938 1.94253 1.91655 1.94058 1.88070 1.89630 1.88526 1.92030 1.92040 1.90427 1.93076 1.91151 1.87590 1.95039 1.96327 1.79831 1.86640 1.92370 1.96326 1.91850 1.93459 1.91796 1.90749 1.90681 1.87788 1.94632 1.90464 1.81914 1.92413 1.95914 1.90725 1.87387 1.91539 1.90678 1.94175 1.93914 1.88682 1.94998 1.90270 1.90510 1.92110 1.91461 1.86846 1.99198 1.92602 1.91144 1.90669 1.86334 1.85876 1.93996 1.82960 1.82324 1.96691 1.96431 1.92989 1.14232 -0.95739 -3.07588 0.99404 -1.13583 3.11154 1.11964 -3.00805 -0.86893 -3.07088 -0.95817 1.10771 -0.93126 -3.06293 1.16620 1.14974 -0.98193 -3.03598 -3.04799 1.10352 -0.95053 0.92779 -1.21972 2.94923 -1.17446 2.96121 0.84698 3.07020 0.92268 -1.19155 0.96240 3.07304 -1.13673 3.08792 -1.08463 0.98879 -1.13067 0.97996 3.05338 -0.99200 1.12658 -3.02594 -3.11886 -1.00027 1.13039 1.11387 -3.05073 -0.92007 -3.11446 -0.98733 1.04813 1.07270 -3.08335 -1.04790 -1.03046 1.09667 3.13212 -3.13791 -0.98306 1.05772 1.02877 -3.09956 -1.05879 -1.02281 1.13204 -3.11037 1.14997 -0.89798 -3.09498 -1.01530 -3.06324 1.02294 -3.01877 1.21647 -0.98053</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="160">-0.00002 0.00002 0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="160">-0.00012 0.00011 0.00009 0.00017 0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00007 0.00003 0.00003 0.00011 -0.00011 0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00009 0.00010 -0.00009 -0.00005 0.00001 0.00012 -0.00004 -0.00003 0.00006 -0.00008 0.00004 0.00004 0.00004 -0.00004 -0.00003 -0.00007 0.00001 0.00009 0.00002 -0.00004 -0.00004 0.00004 -0.00001 0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00006 0.00003 -0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00021 0.00027 0.00012 -0.00029 -0.00020 -0.00027 0.00035 0.00039 0.00051 0.00075 0.00079 0.00077 -0.00019 -0.00024 -0.00024 -0.00008 -0.00013 -0.00013 -0.00001 -0.00006 -0.00007 -0.00004 0.00004 -0.00001 -0.00011 -0.00003 -0.00008 -0.00013 -0.00005 -0.00010 0.00021 0.00007 0.00014 0.00025 0.00011 0.00018 0.00026 0.00012 0.00019 0.00004 -0.00003 0.00004 0.00015 0.00008 0.00015 0.00012 0.00005 0.00012 -0.00035 -0.00031 -0.00032 -0.00034 -0.00030 -0.00031 -0.00039 -0.00035 -0.00037 -0.00062 -0.00059 -0.00056 -0.00067 -0.00064 -0.00061 -0.00065 -0.00061 -0.00059 -0.00025 -0.00022 -0.00025 -0.00025 -0.00022 -0.00025 -0.00023 -0.00020 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="160">-0.00004 -0.00003 -0.00001 0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00008 0.00002 -0.00005 -0.00001 -0.00002 0.00008 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00007 0.00000 0.00003 0.00001 -0.00006 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00009 0.00010 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00006 -0.00003 0.00006 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00006 0.00001 0.00006 0.00007 0.00006 -0.00005 -0.00007 -0.00005 0.00001 -0.00005 -0.00007 0.00004 -0.00009 -0.00004 -0.00002 0.00004 0.00001 0.00046 0.00039 0.00046 0.00008 0.00007 0.00005 0.00004 0.00003 0.00001 -0.00003 -0.00004 -0.00005 0.00002 -0.00003 0.00005 0.00008 0.00003 0.00011 0.00008 0.00003 0.00011 -0.00007 -0.00001 -0.00006 -0.00005 0.00002 -0.00003 -0.00005 0.00002 -0.00003 -0.00002 0.00004 0.00010 -0.00007 -0.00001 0.00005 -0.00007 -0.00001 0.00005 -0.00056 -0.00057 -0.00056 -0.00053 -0.00053 -0.00052 -0.00056 -0.00056 -0.00056 -0.00040 -0.00043 -0.00045 -0.00044 -0.00047 -0.00049 -0.00041 -0.00044 -0.00046 -0.00007 -0.00017 0.00000 -0.00003 -0.00014 0.00003 -0.00007 -0.00018 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="160">-0.00016 0.00008 0.00008 0.00023 0.00006 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00013 -0.00004 -0.00002 0.00002 0.00009 -0.00004 0.00000 -0.00002 0.00005 -0.00004 0.00003 -0.00004 0.00001 -0.00008 0.00013 -0.00009 -0.00003 -0.00006 0.00012 0.00000 -0.00002 0.00000 -0.00005 0.00005 0.00002 0.00005 -0.00005 -0.00012 0.00003 -0.00001 0.00009 0.00002 -0.00004 -0.00004 -0.00002 0.00000 0.00008 0.00000 0.00008 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00005 0.00003 0.00003 -0.00003 0.00001 0.00007 0.00007 0.00006 -0.00009 -0.00008 -0.00001 0.00022 0.00022 0.00006 -0.00026 -0.00030 -0.00032 0.00033 0.00042 0.00052 0.00121 0.00118 0.00123 -0.00011 -0.00017 -0.00019 -0.00004 -0.00010 -0.00012 -0.00004 -0.00010 -0.00012 -0.00002 0.00002 0.00004 -0.00003 0.00001 0.00003 -0.00005 -0.00002 0.00000 0.00014 0.00006 0.00008 0.00020 0.00013 0.00015 0.00022 0.00014 0.00016 0.00002 0.00001 0.00015 0.00008 0.00007 0.00020 0.00005 0.00004 0.00018 -0.00092 -0.00088 -0.00089 -0.00086 -0.00083 -0.00083 -0.00095 -0.00092 -0.00092 -0.00102 -0.00102 -0.00101 -0.00111 -0.00111 -0.00110 -0.00106 -0.00106 -0.00105 -0.00032 -0.00040 -0.00025 -0.00029 -0.00036 -0.00022 -0.00030 -0.00038 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="160">3.59118 2.77081 2.80594 2.76241 2.78708 2.92291 2.90287 2.09180 2.08756 2.92459 2.08946 2.09102 2.09595 2.90718 2.09269 2.09338 2.09606 2.08313 2.89358 2.09546 2.10449 2.91767 2.09284 2.08867 2.88741 2.09253 2.10176 2.08117 2.07945 1.96949 1.97926 1.94249 1.91653 1.94060 1.88079 1.89626 1.88526 1.92028 1.92045 1.90423 1.93080 1.91147 1.87591 1.95031 1.96340 1.79822 1.86637 1.92364 1.96338 1.91849 1.93458 1.91796 1.90744 1.90686 1.87790 1.94637 1.90458 1.81902 1.92416 1.95914 1.90734 1.87388 1.91535 1.90674 1.94174 1.93913 1.88691 1.94998 1.90278 1.90507 1.92109 1.91460 1.86843 1.99199 1.92597 1.91147 1.90671 1.86331 1.85877 1.94003 1.82967 1.82330 1.96682 1.96423 1.92988 1.14254 -0.95717 -3.07583 0.99379 -1.13612 3.11123 1.11997 -3.00763 -0.86841 -3.06967 -0.95699 1.10894 -0.93137 -3.06310 1.16601 1.14971 -0.98203 -3.03610 -3.04804 1.10342 -0.95065 0.92777 -1.21971 2.94927 -1.17449 2.96122 0.84701 3.07014 0.92266 -1.19154 0.96254 3.07310 -1.13665 3.08812 -1.08450 0.98894 -1.13045 0.98010 3.05354 -0.99198 1.12659 -3.02579 -3.11878 -1.00021 1.13059 1.11392 -3.05069 -0.91989 -3.11538 -0.98820 1.04724 1.07184 -3.08418 -1.04874 -1.03142 1.09575 3.13120 -3.13893 -0.98407 1.05671 1.02766 -3.10067 -1.05989 -1.02388 1.13098 -3.11142 1.14965 -0.89838 -3.09523 -1.01558 -3.06361 1.02272 -3.01907 1.21609 -0.98077</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">0.000054 0.000007 0.004350 0.000749</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.679759e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">12 6 8 6 9 5 6 13 14 7 15 16 17 8 18 19 20 21 10 22 23 11 24 25 12 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.9005 1.4662 1.4848 1.4617 1.4748 1.5468 1.5362 1.1069 1.1047 1.5476 1.1057 1.1065 1.1092 1.5384 1.1074 1.1078 1.1092 1.1023 1.5312 1.1089 1.1137 1.544 1.1075 1.1053 1.5279 1.1073 1.1122 1.1013 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">6 6 5 5 5 6 6 13 4 4 4 7 7 15 2 2 2 3 3 4 5 5 5 8 8 18 2 2 2 7 7 20 3 3 3 10 10 22 9 9 9 11 11 24 10 10 10 12 12 26 1 1 1 11 11 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">8 9 6 13 14 13 14 14 7 15 16 15 16 16 3 4 17 4 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">112.8453 113.4104 111.2988 109.8104 111.1869 107.7564 108.6498 108.0177 110.0251 110.0309 109.1065 110.6246 109.5215 107.4811 111.7491 112.4869 103.0353 106.9369 110.2198 112.4864 109.9217 110.844 109.8911 109.2912 109.2522 107.5944 111.5156 109.1277 104.2292 110.2443 112.2507 109.2773 107.3646 109.744 109.2505 111.2543 111.1043 108.107 111.7257 109.0166 109.1542 110.0708 109.6988 107.0551 114.1321 110.3527 109.5177 109.2452 106.7613 106.499 111.1514 104.8282 104.464 112.6956 112.5465 110.5745</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">8 8 8 6 6 6 9 9 9 6 6 6 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">6 6 6 8 8 8 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 4 17 7 20 21 2 4 17 10 22 23 7 15 16 7 15 16 7 15 16 2 3 17 2 3 17 2 3 17 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">65.45 -54.8545 -176.2352 56.9545 -65.0781 178.2783 64.1506 -172.3488 -49.7859 -175.9485 -54.8991 63.4671 -53.3571 -175.4928 66.8186 65.8755 -56.2602 -173.9488 -174.6372 63.2271 -54.4616 53.1586 -69.885 168.9786 -67.2918 169.6646 48.5282 175.9093 52.8657 -68.2707 55.1415 176.0719 -65.1298 176.9247 -62.1449 56.6533 -64.7827 56.1477 174.9459 -56.8376 64.5484 -173.3735 -178.6975 -57.3115 64.7666 63.8199 -174.7941 -52.7159 -178.4454 -56.5696 60.0532 61.461 -176.6631 -60.0404 -59.0413 62.8346 179.4573 -179.789 -56.325 60.6029 58.9441 -177.5919 -60.664 -58.603 64.8611 -178.2111 65.8882 -51.4504 -177.3293 -58.1723 -175.5109 58.6102 -172.963 69.6984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.5637"
                                 y3="1.5860"
                                 z3="-0.4944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.8956"
                                 y3="-0.4290"
                                 z3="1.2442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.3704"
                                 y3="-0.5842"
                                 z3="-0.5677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.7344"
                                 y3="-0.7744"
                                 z3="-1.0166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.0401"
                                 y3="0.7161"
                                 z3="-1.1368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.6062"
                                 y3="-1.0327"
                                 z3="-0.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.2531"
                                 y3="1.3256"
                                 z3="0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0927"
                                 y3="0.9825"
                                 z3="1.1665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7068"
                                 y3="-0.8064"
                                 z3="0.3303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9977"
                                 y3="-0.3267"
                                 z3="-0.3199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1986"
                                 y3="-0.5249"
                                 z3="0.6054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.5258"
                                 y3="-0.1319"
                                 z3="-0.0353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.6414"
                                 y3="-1.2855"
                                 z3="-0.6713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.4744"
                                 y3="-1.1730"
                                 z3="-2.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.9301"
                                 y3="0.8682"
                                 z3="-1.7571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.2077"
                                 y3="1.2249"
                                 z3="-1.6381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.5353"
                                 y3="-2.1148"
                                 z3="0.1444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.3712"
                                 y3="2.4114"
                                 z3="0.1664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.1806"
                                 y3="0.9203"
                                 z3="0.6660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.1693"
                                 y3="1.4720"
                                 z3="0.8369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.3065"
                                 y3="1.3420"
                                 z3="2.1782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.5511"
                                 y3="-0.2582"
                                 z3="1.2658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.7797"
                                 y3="-1.8765"
                                 z3="0.5581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.1518"
                                 y3="-0.8674"
                                 z3="-1.2620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.8788"
                                 y3="0.7280"
                                 z3="-0.5937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0513"
                                 y3="0.0523"
                                 z3="1.5267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.2576"
                                 y3="-1.5796"
                                 z3="0.9009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.7128"
                                 y3="-0.7215"
                                 z3="-0.9380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.3498"
                                 y3="-0.3047"
                                 z3="0.6633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 17 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,11,7,10,4,12,8,9,6,1,2,3/rA:29ClOOCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7206694 0.2717793 0.2618941</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="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">0.74380 1.22408 0.97350 1.01238 1.07963 0.92047 1.80293 1.78414 1.80183 0.22748 0.22862 0.22769 0.92352 0.68947 0.90871 0.97851 0.54743 0.94714 1.13228 0.85946 0.93969 0.88605 1.32698 1.01705 1.11241 0.47086 0.17603 0.30560 1.13229 0.85941 0.93761 0.90981 0.97176 1.31497 1.16864 0.13376 0.43942 0.38282 1.17422 0.81419 0.72577 0.61384 0.89582 0.88857 0.91008 0.14133 0.10815 0.17479 1.17423 0.81427 0.72402 0.60421 0.93099 0.86891 0.88502 0.21991 0.08148 0.11432 1.17448 0.81398 0.76186 0.49460 0.80258 0.92715 0.78352 0.02372 0.15511 0.07718 1.17423 0.81426 0.72631 0.59320 0.89294 0.92080 0.87653 0.13692 0.19417 0.07178 1.17432 0.81419 0.74498 0.59083 0.93918 0.72467 0.96010 0.13585 0.05608 0.18622 1.17431 0.81415 0.74472 0.59302 0.80205 0.95345 0.87022 -0.00354 0.17552 0.10980 1.17423 0.81421 0.72566 0.60195 0.85734 0.93778 0.89315 0.04906 0.19740 0.13293 1.17426 0.81427 0.72558 0.58391 0.85549 0.92326 0.89975 0.02655 0.20435 0.13964 1.17432 0.81414 0.72846 0.77597 0.94119 0.75094 0.95540 0.17710 0.06864 0.25908 0.51575 0.27671 0.51524 0.26432 0.52027 0.26073 0.51641 0.25752 0.52578 0.25721 0.51735 0.27601 0.51698 0.27451 0.51989 0.27634 0.52142 0.25974 0.52019 0.26951 0.52279 0.29911 0.51630 0.27906 0.51365 0.25496 0.51546 0.25903 0.51583 0.27925 0.51448 0.22522 0.51586 0.21336</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4849 -1.3908 0.3867</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5228</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.2298 -79.5899 -83.5978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4179 5.6841 2.8953</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2427 0.8826 -3.1253 -11.4179 5.6841 2.8953</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-117.4556 -36.7137 7.8569 -44.1762 -50.7127 9.0955 -28.0879 -6.3991 4.2793 -2.2095</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4557.2747 -566.1109 -396.4856 -325.7646 109.1395 -122.9242 7.6268 34.4905 26.1867 -892.7895 -825.2971 -164.5990 32.3554 8.6167 -53.0591</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="4.545126"
                                 y3="1.816128"
                                 z3="-0.083074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.980308"
                                 y3="-0.321484"
                                 z3="1.357378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.401844"
                                 y3="-0.612573"
                                 z3="-0.458727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.748408"
                                 y3="-0.813477"
                                 z3="-0.966503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.000133"
                                 y3="0.693805"
                                 z3="-1.205648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.678584"
                                 y3="-1.036105"
                                 z3="0.113178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.322362"
                                 y3="1.396546"
                                 z3="0.135063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.195991"
                                 y3="1.132729"
                                 z3="1.149151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.757386"
                                 y3="-0.931326"
                                 z3="0.395493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.998688"
                                 y3="-0.341864"
                                 z3="-0.280058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.284529"
                                 y3="-0.652405"
                                 z3="0.516219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.558255"
                                 y3="-0.084119"
                                 z3="-0.107715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.681461"
                                 y3="-1.299706"
                                 z3="-0.622541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.423314"
                                 y3="-1.316188"
                                 z3="-1.894904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.828199"
                                 y3="0.829934"
                                 z3="-1.925607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.094102"
                                 y3="1.146018"
                                 z3="-1.651747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.619873"
                                 y3="-2.094272"
                                 z3="0.440376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.435899"
                                 y3="2.488553"
                                 z3="-0.00975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.277983"
                                 y3="1.011606"
                                 z3="0.542232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.249612"
                                 y3="1.594241"
                                 z3="0.800299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.43982"
                                 y3="1.516988"
                                 z3="2.153176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.607357"
                                 y3="-0.501041"
                                 z3="1.406403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.844125"
                                 y3="-2.036746"
                                 z3="0.499223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.079236"
                                 y3="-0.750244"
                                 z3="-1.306343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.874596"
                                 y3="0.752284"
                                 z3="-0.375364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.191831"
                                 y3="-0.284002"
                                 z3="1.556341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.423662"
                                 y3="-1.753874"
                                 z3="0.58248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.666631"
                                 y3="-0.351467"
                                 z3="-1.17057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.462969"
                                 y3="-0.360038"
                                 z3="0.454639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 17 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,11,7,10,4,12,8,9,6,1,2,3/rA:29ClOOCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 7.016094 0.000000 5.523786 2.423740 0.000000 7.803263 2.496489 2.409266 0.000000 7.710429 2.939381 3.002602 1.546756 0.000000 6.848965 1.466204 1.461684 1.536163 2.545266 0.000000 7.881687 2.499358 3.594241 2.535167 1.547638 2.936030 0.000000 6.886804 1.484794 2.974948 2.927263 2.526732 2.458616 1.538403 0.000000 4.703669 2.965147 1.474825 3.762913 4.395868 2.454513 4.704376 3.681136 0.000000 3.343662 4.302792 2.422346 4.819600 5.188212 3.762836 5.613196 4.670374 1.531230 0.000000 2.835827 5.341869 3.813325 6.214559 6.653877 4.994213 6.927805 5.798569 2.545353 1.543982 0.000000 1.900452 6.704897 5.000506 7.393025 7.677230 6.312943 8.022184 6.977125 3.926523 2.578278 1.527947 0.000000 8.813409 2.787637 3.354828 1.106940 2.185934 2.149949 2.823595 3.355928 4.568967 5.770515 7.088074 8.344796 0.000000 7.851960 3.429727 2.577599 1.104687 2.201787 2.159968 3.505421 3.913456 3.938386 4.807404 6.231660 7.311248 1.789445 0.000000 8.630184 3.939347 3.996558 2.187837 1.105697 3.501369 2.196197 3.494270 5.432968 6.167135 7.664904 8.629765 2.500975 2.565246 0.000000 6.854862 3.349828 2.716556 2.176534 1.106523 2.837125 2.182676 2.802782 4.078914 4.565770 6.071579 6.939102 3.092012 2.495990 1.783817 0.000000 7.319319 2.028196 2.118351 2.212088 3.519642 1.109154 3.895830 3.353775 2.646850 4.084598 5.112523 6.519999 2.451790 2.589298 4.361829 3.886046 0.000000 8.009638 3.447332 4.361658 3.505913 2.200270 3.940366 1.107403 2.172253 5.426182 6.133439 7.436829 8.398497 3.845351 4.365225 2.564259 2.509776 4.950035 0.000000 8.881751 2.778651 4.320223 2.819008 2.188374 3.336777 1.107780 2.172029 5.399209 6.473379 7.743461 8.927606 2.656068 3.846823 2.515062 3.098539 4.089303 1.787502 0.000000 5.865881 2.124678 2.678411 3.341419 2.810504 2.752249 2.185844 1.109200 3.251215 3.932826 5.068190 6.113321 4.038972 4.136700 3.829340 2.631843 3.724481 2.497164 3.094688 0.000000 7.340284 2.055341 3.938326 3.906237 3.503324 3.355497 2.205939 1.102350 4.393839 5.392246 6.336723 7.526502 4.144882 4.941064 4.363039 3.838565 4.080097 2.571841 2.495876 1.803563 0.000000 4.805605 2.594350 2.123590 4.121827 4.611339 2.680345 4.545308 3.254864 1.108870 2.192097 2.825348 4.251585 4.811282 4.555003 5.705080 4.400337 2.903815 5.224087 5.186659 2.864594 3.730334 0.000000 5.374115 3.414084 2.120937 4.068296 5.014061 2.741236 5.411073 4.439626 1.113658 2.193836 2.805755 4.239798 4.720435 4.114268 5.994019 4.836304 2.465372 6.249479 5.960728 4.202195 5.113597 1.799284 0.000000 3.763411 4.874335 2.625484 4.840004 5.281610 4.027154 5.988624 5.277557 2.162481 1.107485 2.187244 2.833014 5.827102 4.575986 6.146401 4.596941 4.305908 6.525924 6.850954 4.584297 6.126213 3.096372 2.537845 0.000000 2.889451 4.360695 2.655553 4.916627 4.945278 4.007755 5.261556 4.363320 2.162619 1.105279 2.180822 2.823691 5.928029 5.005957 5.910259 4.187451 4.580352 5.599077 6.226030 3.442637 5.058900 2.520201 3.099267 1.779379 0.000000 2.988249 5.176100 4.133153 6.475455 6.850190 5.135107 6.875971 5.585836 2.773647 2.190730 1.107324 2.162440 7.281574 6.671308 7.914900 6.346485 5.260698 7.352994 7.648865 4.881169 5.942665 2.597902 3.114696 3.106478 2.557436 0.000000 3.800731 5.644032 4.125673 6.432585 7.103075 5.173814 7.458831 6.343035 2.796529 2.183642 1.112197 2.133483 7.220881 6.365228 8.096669 6.621696 5.057006 8.087182 8.183204 5.752982 6.895364 3.190614 2.596336 2.526343 3.098047 1.778390 0.000000 2.428144 7.111485 5.124874 7.432221 7.737771 6.509877 8.281560 7.394561 4.250998 2.812654 2.201370 1.101310 8.419628 7.191847 8.609758 6.941290 6.719572 8.663961 9.208571 6.532383 8.064742 4.810496 4.498881 2.621463 3.105814 3.100908 2.566106 0.000000 2.422244 7.497919 5.940879 8.345775 8.688569 7.181605 8.964918 7.833924 4.740504 3.541377 2.198834 1.100400 9.255479 8.284203 9.664751 7.988391 7.292079 9.355212 9.837439 6.999816 8.298333 4.950021 4.913965 3.834445 3.847413 2.525390 2.473438 1.809843 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5666482 0.2677600 0.2535879</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= 157 157 157 157 157 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6105 NPrTT= 29705 LenC2= 5511 LenP2D= 18141.</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= 162 RedAO= T EigKep= 2.80D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-962.651945415485</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.723776455691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071831040207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.891910922594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168134466903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.892423378464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000512455870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896473857287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004050478823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896507312467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033455180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896521143692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013831225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896391312175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000129831517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896391416107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896391555428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896391638180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896391644103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896391644369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896391644417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.896391644405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-962.896391644</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.599534923106e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.923866178439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.172524405267e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89430782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99284 IEndB=       99284 NGot=   939524096 MDV=   852258607</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258607 LenY=   852231922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.90772360e-01 -5.47190075e-01 1.52135159e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002549328 0.040048847 -0.010565777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406091 -0.023100052 0.022793946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006772929 0.015366678 -0.022909127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277697 0.003571328 -0.007200600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505682 0.004704911 -0.005604234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019427061 -0.014873779 -0.016320473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004364662 0.003129416 -0.000755236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006108077 0.023612826 0.002691416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025501380 0.000851265 0.006241372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004188902 -0.000923696 -0.003137763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001182760 0.004373692 -0.002822182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090072 -0.035878764 0.011659127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002507916 -0.005865314 0.003776446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003257971 -0.005262562 -0.003745036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005069792 0.000917514 -0.004604488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005294326 0.002518409 -0.003155776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000208441 -0.007645036 0.011136003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524990 0.007789604 0.001018094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005826912 -0.001742567 0.004807951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007269018 0.005086687 -0.005335524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126269 -0.002548015 0.007133359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002071390 0.001858099 0.009137408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000538510 -0.010924570 0.005383886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139767 -0.004414743 -0.005760235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924401 0.006341598 -0.000158640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017950 0.003610656 0.006179648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002221325 -0.008055750 0.002006689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313669 -0.002497578 -0.005087368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004583641 -0.000049106 0.003197115</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040048847</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009923167</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">-962.911092551363</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911101402433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008851070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911101391783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911101426887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911101430137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911101430660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911101430672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911101430660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-962.911101431</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.590674443567e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.890305328341e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.156458277480e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89430782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99284 IEndB=       99284 NGot=   939524096 MDV=   852258607</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258607 LenY=   852231922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-100.680045 -18.760749 -18.757033 -9.986058 -9.956744 -9.938763 -9.933675 -9.914116 -9.896218 -9.893357 -9.892569 -9.891558 -9.158751 -6.984337 -6.971039 -6.970768 -0.956428 -0.900282 -0.770103 -0.722693 -0.713369 -0.684658 -0.644237 -0.581737 -0.569572 -0.554968 -0.527667 -0.490248 -0.450376 -0.442428 -0.432140 -0.419232 -0.405226 -0.394324 -0.385736 -0.374517 -0.372689 -0.355552 -0.334444 -0.332780 -0.323293 -0.316888 -0.309754 -0.296303 -0.291306 -0.286669 -0.279619 -0.248343 -0.245594 -0.241449 -0.213974 -0.207465 -0.024880 0.059230 0.066781 0.083507 0.090488 0.103631 0.110349 0.115414 0.118797 0.125844 0.133727 0.143864 0.145824 0.154082 0.158379 0.159787 0.165515 0.174862 0.179857 0.193906 0.196566 0.203000 0.205729 0.209510 0.217059 0.224533 0.227515 0.236815 0.243380 0.265266 0.278847 0.284056 0.290287 0.293854 0.306115 0.310225 0.322451 0.326970 0.341556 0.353259 0.364395 0.379698 0.386771 0.388337 0.408258 0.422110 0.428805 0.446835 0.453751 0.462101 0.477109 0.484817 0.501870 0.566402 0.591026 0.597968 0.618682 0.686840 0.710740 0.736865 0.777354 0.836440 0.851329 0.853782 0.874768 0.903825 0.908004 0.917543 0.950792 0.955863 0.974942 1.001843 1.009397 1.016480 1.029381 1.055451 1.080065 1.095189 1.114473 1.118965 1.135870 1.151930 1.162741 1.180059 1.184417 1.188030 1.207946 1.226387 1.298817 1.356076 1.377407 1.442308 1.700503 1.827807 5.908909 5.919834 5.935432 8.659486 22.438505 22.475876 22.536437 22.565158 22.590330 22.617793 22.646830 22.664286 22.669320 41.530565 41.572197 217.531362</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">137.017159 29.117225 29.117471 15.961055 15.958483 15.958993 15.959194 15.958044 15.957140 15.956578 15.957850 15.958313 21.398243 20.479914 20.497158 20.497565 2.348639 2.634407 2.108126 1.582346 1.740604 1.685144 1.833862 1.633945 1.570581 1.583471 1.315143 1.430649 1.183390 1.303233 1.112954 1.104019 1.212162 1.149850 1.222460 1.336703 1.389417 1.284125 1.342602 1.497988 1.386817 1.526805 1.574925 1.221116 1.646165 1.207055 1.434796 2.321597 2.298483 2.051393 2.218316 2.290049 2.383235 1.803234 2.009276 1.067256 1.181136 1.179776 1.139798 1.245087 1.182896 1.146434 1.421565 1.496765 1.216053 1.442358 1.346400 1.485564 1.467180 1.219153 1.347331 1.402315 1.342941 1.514131 1.558366 1.397920 1.258494 1.567638 1.242143 1.684415 1.596876 1.449557 1.309788 1.293977 1.408576 1.521746 1.422302 1.512663 1.497079 1.748345 1.593350 1.523985 1.646611 1.886626 1.825331 1.962712 1.957760 2.130922 2.099839 2.098353 2.540307 2.102764 2.381951 2.255157 2.047523 2.018825 1.814931 1.820079 2.927155 2.508219 3.225427 3.182282 2.689490 2.840843 2.858002 2.724290 2.923055 2.913904 2.883792 2.942175 2.988418 3.253662 3.026902 3.054583 3.033024 2.831522 2.957097 2.611880 2.690342 2.652571 2.647482 2.625295 2.721417 2.641740 2.755667 2.788767 2.920542 2.782445 2.823725 2.735693 2.944043 2.723656 2.890961 2.908068 5.229926 5.174936 16.521963 16.544566 16.544587 34.755638 57.406410 57.412192 57.403722 57.407939 57.401768 57.391556 57.382692 57.379212 57.374140 105.844399 105.847798 561.699560</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.590674443567D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1186.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 11:40:20 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
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                               size="162">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">0.74382 1.22405 0.97383 1.01262 1.07900 0.93043 1.80265 1.78201 1.80286 0.22789 0.22942 0.22800 0.91549 0.65421 0.91726 0.99511 0.57302 0.99413 1.13242 0.85933 0.94828 0.89996 1.31790 0.98639 1.10159 0.47930 0.19173 0.33230 1.13240 0.85934 0.94254 0.92542 0.94791 1.29703 1.16629 0.15688 0.45401 0.40030 1.17426 0.81421 0.72526 0.62647 0.89480 0.88273 0.89629 0.14746 0.11452 0.14963 1.17429 0.81429 0.72339 0.62226 0.92679 0.85438 0.87767 0.20633 0.07792 0.12837 1.17460 0.81398 0.76376 0.52016 0.77792 0.89695 0.79289 0.03290 0.14374 0.08368 1.17428 0.81428 0.72540 0.60983 0.88765 0.91116 0.86530 0.14122 0.18547 0.07033 1.17442 0.81418 0.74536 0.61260 0.92927 0.70427 0.94562 0.14352 0.06656 0.17295 1.17442 0.81416 0.74400 0.61450 0.77418 0.93226 0.87549 0.00185 0.16564 0.13159 1.17427 0.81423 0.72578 0.61319 0.84712 0.93027 0.89317 0.04717 0.18469 0.13955 1.17429 0.81429 0.72546 0.59696 0.85322 0.90328 0.90562 0.03255 0.17713 0.15573 1.17449 0.81410 0.73321 0.78513 0.93780 0.67110 0.96418 0.17454 0.08477 0.24676 0.51168 0.28588 0.51107 0.27239 0.51558 0.27008 0.51155 0.26488 0.51949 0.27420 0.51198 0.28730 0.51231 0.28138 0.51300 0.28354 0.51750 0.26801 0.51290 0.27425 0.51514 0.30577 0.51151 0.28601 0.50930 0.26205 0.51022 0.26239 0.50895 0.28873 0.51072 0.23184 0.51197 0.22158</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.085781 -0.249217 -0.282141 -0.425635 -0.405697 -0.000570 -0.384924 -0.308763 -0.228090 -0.369428 -0.338536 -0.586069 0.202446 0.216539 0.214336 0.223572 0.206304 0.200720 0.206306 0.203457 0.214493 0.212850 0.179086 0.202482 0.228643 0.227394 0.202323 0.257448 0.266450</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">-1.35975478e-01 -7.74270264e-01 -1.11061274e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3456 -1.9680 -0.2823</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0180</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.0194 -79.9333 -83.4819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4926 3.5163 1.8370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4588 0.5449 -3.0037 -13.4926 3.5163 1.8370</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-110.5259 -47.0508 -11.4522 -49.6295 -61.9997 -8.4763 -24.3705 -9.8496 0.3064 -4.3780</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4616.2469 -661.7929 -383.1860 -391.9306 0.5635 -152.4346 -8.3536 -21.9921 8.2761 -940.4956 -833.8113 -179.0253 14.2484 -11.0937 -61.3507</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-962.9111014</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.356E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.395E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8280727,0.4051406,-2.2332133,-10.0313928,2.6142653,1.3657467</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H17Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1359755 -0.7742703 -0.1110613</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="4.54512592"
                        y3="1.81612812"
                        z3="-0.08307376">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000552 -0.000015068 -0.000005010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011629 -0.000014120 0.000039465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037158 0.000021928 -0.000034186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011554 -0.000009486 0.000012564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010853 -0.000007918 0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000067507 -0.000019293 -0.000006006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001792 -0.000009429 -0.000004418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001707 0.000046932 -0.000021950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017220 -0.000015639 0.000026673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001356 -0.000006744 0.000010518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000966 0.000003301 0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002757 0.000021774 -0.000002614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001711 0.000002707 -0.000002823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001139 -0.000006227 0.000002417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004963 -0.000005534 -0.000001611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000670 -0.000008552 -0.000000522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008529 0.000014786 0.000006941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000085 -0.000002783 -0.000008018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004011 0.000001331 -0.000007197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005168 -0.000009065 -0.000000926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005273 -0.000006864 -0.000007293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001924 0.000003745 -0.000003246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003048 0.000010527 -0.000006638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008960 0.000001765 0.000003922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005379 -0.000002335 -0.000004299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001362 0.000006906 -0.000003407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001118 0.000003650 0.000008449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002154 -0.000003356 0.000006813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005803 0.000003061 0.000002055</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.98030775"
                        y3="-0.32148446"
                        z3="1.35737815"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.40184389"
                        y3="-0.61257342"
                        z3="-0.45872677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.74840805"
                        y3="-0.81347725"
                        z3="-0.96650265"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.00013295"
                        y3="0.69380462"
                        z3="-1.20564794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6785844"
                        y3="-1.03610526"
                        z3="0.1131778"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.32236151"
                        y3="1.39654604"
                        z3="0.1350628"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.19599111"
                        y3="1.13272875"
                        z3="1.14915069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75738629"
                        y3="-0.93132648"
                        z3="0.39549292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.99868813"
                        y3="-0.34186412"
                        z3="-0.28005796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28452895"
                        y3="-0.65240506"
                        z3="0.51621933"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.55825544"
                        y3="-0.08411869"
                        z3="-0.10771454"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.68146076"
                        y3="-1.29970595"
                        z3="-0.62254124"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.42331356"
                        y3="-1.31618795"
                        z3="-1.89490393"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.82819943"
                        y3="0.82993361"
                        z3="-1.92560661"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0941018"
                        y3="1.14601818"
                        z3="-1.65174721"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.61987299"
                        y3="-2.09427157"
                        z3="0.44037619"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.43589943"
                        y3="2.48855349"
                        z3="-0.00974983"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.27798261"
                        y3="1.0116058"
                        z3="0.54223163"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24961162"
                        y3="1.59424057"
                        z3="0.80029896"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.43981997"
                        y3="1.51698766"
                        z3="2.15317633"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.60735666"
                        y3="-0.50104069"
                        z3="1.40640289"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.84412497"
                        y3="-2.03674556"
                        z3="0.49922285"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.07923611"
                        y3="-0.75024365"
                        z3="-1.30634316"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.87459602"
                        y3="0.75228387"
                        z3="-0.375364"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.19183118"
                        y3="-0.28400249"
                        z3="1.55634062"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.42366218"
                        y3="-1.75387351"
                        z3="0.58248005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.66663108"
                        y3="-0.35146696"
                        z3="-1.17057046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.46296892"
                        y3="-0.36003762"
                        z3="0.45463887"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,11,7,10,4,12,8,9,6,1,2,3/rA:29ClOOCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170488</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H17ClO2)]</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="4.54513"
                        y3="1.81613"
                        z3="-0.08307"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.98031"
                        y3="-0.32148"
                        z3="1.35738"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.40184"
                        y3="-0.61257"
                        z3="-0.45873"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.74841"
                        y3="-0.81348"
                        z3="-0.9665"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.00013"
                        y3="0.69381"
                        z3="-1.20565"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.67858"
                        y3="-1.03611"
                        z3="0.11318"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.32236"
                        y3="1.39655"
                        z3="0.13506"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.19599"
                        y3="1.13273"
                        z3="1.14915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75739"
                        y3="-0.93133"
                        z3="0.39549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.99869"
                        y3="-0.34186"
                        z3="-0.28006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28453"
                        y3="-0.65241"
                        z3="0.51622"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.55825"
                        y3="-0.08412"
                        z3="-0.10772"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.68146"
                        y3="-1.29971"
                        z3="-0.62254"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.42331"
                        y3="-1.31619"
                        z3="-1.8949"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.8282"
                        y3="0.82993"
                        z3="-1.92561"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0941"
                        y3="1.14602"
                        z3="-1.65175"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.61987"
                        y3="-2.09427"
                        z3="0.44038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.4359"
                        y3="2.48855"
                        z3="-0.00975"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.27798"
                        y3="1.01161"
                        z3="0.54223"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24961"
                        y3="1.59424"
                        z3="0.8003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.43982"
                        y3="1.51699"
                        z3="2.15318"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.60736"
                        y3="-0.50104"
                        z3="1.4064"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.84413"
                        y3="-2.03675"
                        z3="0.49922"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.07924"
                        y3="-0.75024"
                        z3="-1.30634"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.8746"
                        y3="0.75228"
                        z3="-0.37536"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.19183"
                        y3="-0.2840"
                        z3="1.55634"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.42366"
                        y3="-1.75387"
                        z3="0.58248"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.66663"
                        y3="-0.35147"
                        z3="-1.17057"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.46297"
                        y3="-0.36004"
                        z3="0.45464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 17 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</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/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,11,7,10,4,12,8,9,6,1,2,3/rA:29ClOOCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/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-4598.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=000170488-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170488</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 0 0 0 0 0 0 0 0 0 0 0 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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000155 0.000045 0.096573 0.031376</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">-5.471951e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">811.8684982936</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.545126"
                                 y3="1.816128"
                                 z3="-0.083074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.980308"
                                 y3="-0.321484"
                                 z3="1.357378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.401844"
                                 y3="-0.612573"
                                 z3="-0.458727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.748408"
                                 y3="-0.813477"
                                 z3="-0.966503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.000133"
                                 y3="0.693805"
                                 z3="-1.205648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.678584"
                                 y3="-1.036105"
                                 z3="0.113178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.322362"
                                 y3="1.396546"
                                 z3="0.135063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.195991"
                                 y3="1.132729"
                                 z3="1.149151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.757386"
                                 y3="-0.931326"
                                 z3="0.395493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.998688"
                                 y3="-0.341864"
                                 z3="-0.280058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.284529"
                                 y3="-0.652405"
                                 z3="0.516219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.558255"
                                 y3="-0.084119"
                                 z3="-0.107715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.681461"
                                 y3="-1.299706"
                                 z3="-0.622541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.423314"
                                 y3="-1.316188"
                                 z3="-1.894904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.828199"
                                 y3="0.829934"
                                 z3="-1.925607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.094102"
                                 y3="1.146018"
                                 z3="-1.651747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.619873"
                                 y3="-2.094272"
                                 z3="0.440376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.435899"
                                 y3="2.488553"
                                 z3="-0.00975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.277983"
                                 y3="1.011606"
                                 z3="0.542232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.249612"
                                 y3="1.594241"
                                 z3="0.800299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.43982"
                                 y3="1.516988"
                                 z3="2.153176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.607357"
                                 y3="-0.501041"
                                 z3="1.406403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.844125"
                                 y3="-2.036746"
                                 z3="0.499223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.079236"
                                 y3="-0.750244"
                                 z3="-1.306343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.874596"
                                 y3="0.752284"
                                 z3="-0.375364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.191831"
                                 y3="-0.284002"
                                 z3="1.556341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.423662"
                                 y3="-1.753874"
                                 z3="0.58248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.666631"
                                 y3="-0.351467"
                                 z3="-1.17057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.462969"
                                 y3="-0.360038"
                                 z3="0.454639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 17 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,11,7,10,4,12,8,9,6,1,2,3/rA:29ClOOCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 7.016094 0.000000 5.523786 2.423741 0.000000 7.803263 2.496489 2.409266 0.000000 7.710429 2.939380 3.002602 1.546756 0.000000 6.848964 1.466204 1.461684 1.536163 2.545267 0.000000 7.881688 2.499358 3.594241 2.535167 1.547638 2.936031 0.000000 6.886804 1.484794 2.974948 2.927264 2.526732 2.458616 1.538404 0.000000 4.703669 2.965147 1.474825 3.762913 4.395868 2.454512 4.704376 3.681136 0.000000 3.343662 4.302792 2.422346 4.819600 5.188211 3.762836 5.613196 4.670374 1.531230 0.000000 2.835827 5.341869 3.813326 6.214559 6.653877 4.994212 6.927805 5.798569 2.545353 1.543982 0.000000 1.900452 6.704897 5.000505 7.393024 7.677229 6.312942 8.022184 6.977125 3.926523 2.578278 1.527947 0.000000 8.813409 2.787637 3.354829 1.106940 2.185934 2.149950 2.823595 3.355928 4.568967 5.770515 7.088074 8.344796 0.000000 7.851961 3.429727 2.577600 1.104687 2.201787 2.159968 3.505421 3.913456 3.938387 4.807404 6.231661 7.311248 1.789445 0.000000 8.630184 3.939347 3.996558 2.187837 1.105697 3.501370 2.196197 3.494270 5.432967 6.167135 7.664903 8.629764 2.500976 2.565245 0.000000 6.854862 3.349828 2.716556 2.176533 1.106523 2.837125 2.182677 2.802782 4.078913 4.565770 6.071579 6.939101 3.092012 2.495990 1.783816 0.000000 7.319320 2.028197 2.118351 2.212089 3.519643 1.109154 3.895830 3.353775 2.646851 4.084598 5.112523 6.519999 2.451790 2.589298 4.361830 3.886046 0.000000 8.009637 3.447331 4.361657 3.505912 2.200269 3.940366 1.107403 2.172253 5.426180 6.133438 7.436828 8.398496 3.845350 4.365225 2.564259 2.509776 4.950035 0.000000 8.881752 2.778651 4.320223 2.819009 2.188374 3.336777 1.107780 2.172029 5.399209 6.473379 7.743462 8.927606 2.656068 3.846824 2.515063 3.098539 4.089303 1.787502 0.000000 5.865882 2.124678 2.678411 3.341420 2.810504 2.752249 2.185844 1.109200 3.251215 3.932827 5.068190 6.113322 4.038972 4.136701 3.829339 2.631843 3.724482 2.497163 3.094688 0.000000 7.340284 2.055341 3.938326 3.906237 3.503324 3.355496 2.205939 1.102349 4.393839 5.392246 6.336724 7.526502 4.144881 4.941064 4.363039 3.838565 4.080098 2.571840 2.495876 1.803563 0.000000 4.805605 2.594350 2.123590 4.121827 4.611339 2.680345 4.545309 3.254865 1.108870 2.192097 2.825348 4.251585 4.811283 4.555004 5.705080 4.400337 2.903816 5.224087 5.186660 2.864595 3.730335 0.000000 5.374115 3.414085 2.120937 4.068296 5.014062 2.741236 5.411074 4.439627 1.113659 2.193837 2.805755 4.239798 4.720435 4.114269 5.994019 4.836304 2.465372 6.249479 5.960729 4.202196 5.113598 1.799284 0.000000 3.763411 4.874335 2.625484 4.840004 5.281610 4.027154 5.988624 5.277557 2.162481 1.107485 2.187244 2.833014 5.827103 4.575987 6.146400 4.596941 4.305908 6.525923 6.850955 4.584297 6.126213 3.096372 2.537845 0.000000 2.889451 4.360695 2.655553 4.916627 4.945278 4.007755 5.261557 4.363320 2.162619 1.105279 2.180822 2.823691 5.928029 5.005957 5.910258 4.187451 4.580352 5.599077 6.226031 3.442637 5.058900 2.520201 3.099268 1.779379 0.000000 2.988249 5.176100 4.133154 6.475456 6.850190 5.135107 6.875971 5.585835 2.773647 2.190730 1.107324 2.162441 7.281574 6.671308 7.914900 6.346485 5.260699 7.352993 7.648865 4.881169 5.942665 2.597902 3.114696 3.106479 2.557436 0.000000 3.800731 5.644032 4.125673 6.432584 7.103075 5.173814 7.458832 6.343035 2.796529 2.183643 1.112197 2.133484 7.220881 6.365228 8.096669 6.621696 5.057006 8.087181 8.183204 5.752983 6.895364 3.190613 2.596336 2.526343 3.098048 1.778391 0.000000 2.428143 7.111485 5.124874 7.432220 7.737771 6.509876 8.281560 7.394560 4.250998 2.812654 2.201369 1.101309 8.419628 7.191847 8.609758 6.941290 6.719572 8.663960 9.208571 6.532384 8.064742 4.810496 4.498881 2.621463 3.105814 3.100908 2.566106 0.000000 2.422245 7.497919 5.940879 8.345775 8.688569 7.181604 8.964918 7.833924 4.740504 3.541377 2.198834 1.100400 9.255479 8.284204 9.664751 7.988391 7.292079 9.355211 9.837440 6.999816 8.298333 4.950021 4.913966 3.834445 3.847413 2.525390 2.473438 1.809843 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H17ClO2</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="4.254638"
                                 y3="1.336614"
                                 z3="-0.176921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.396109"
                                 y3="-0.299053"
                                 z3="1.345487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.856409"
                                 y3="-0.737258"
                                 z3="-0.474353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.215126"
                                 y3="-0.778753"
                                 z3="-0.96353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.359968"
                                 y3="0.73789"
                                 z3="-1.230495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.155844"
                                 y3="-1.057047"
                                 z3="0.11363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.620803"
                                 y3="1.487346"
                                 z3="0.098212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.508572"
                                 y3="1.162668"
                                 z3="1.110246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.283444"
                                 y3="-1.122123"
                                 z3="0.378715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.55864"
                                 y3="-0.636291"
                                 z3="-0.315912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.824923"
                                 y3="-1.023162"
                                 z3="0.478278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.131333"
                                 y3="-0.559794"
                                 z3="-0.164531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-4.177993"
                                 y3="-1.190085"
                                 z3="-0.604352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.933963"
                                 y3="-1.32109"
                                 z3="-1.883937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.181589"
                                 y3="0.919408"
                                 z3="-1.94782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.427266"
                                 y3="1.115297"
                                 z3="-1.690956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.170652"
                                 y3="-2.110278"
                                 z3="0.461058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.656868"
                                 y3="2.581733"
                                 z3="-0.06719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.598439"
                                 y3="1.179847"
                                 z3="0.518746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.534222"
                                 y3="1.548301"
                                 z3="0.746579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.716598"
                                 y3="1.582483"
                                 z3="2.10807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.172326"
                                 y3="-0.663014"
                                 z3="1.381942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.291507"
                                 y3="-2.228743"
                                 z3="0.503471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.601912"
                                 y3="-1.068859"
                                 z3="-1.334507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.512578"
                                 y3="0.461931"
                                 z3="-0.431794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.766773"
                                 y3="-0.629325"
                                 z3="1.511563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.885242"
                                 y3="-2.130318"
                                 z3="0.56517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.212192"
                                 y3="-0.854414"
                                 z3="-1.222615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.018186"
                                 y3="-0.889219"
                                 z3="0.397476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 17 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,11,7,10,4,12,8,9,6,1,2,3/rA:29ClOOCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5666482 0.2677600 0.2535879</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= 6105 NPrTT= 29705 LenC2= 5511 LenP2D= 18141.</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= 162 RedAO= T EigKep= 2.80D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-962.684151582966</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.744674270415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060522687449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.903752904229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159078633814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.904526717610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000773813382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.910875173593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006348455982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.910939487569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064313976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.910960256614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020769045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.910961516287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001259673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911062691899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101175612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911063009775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911062959905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911063069028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911063069923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911063069964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911063070000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.911063070017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-962.911063070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.590674967666e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.890305196831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.156458138700e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89431054.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99556 IEndB=       99556 NGot=   939524096 MDV=   852258335</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258335 LenY=   852231650</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523640 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=89340025.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.36D-15 1.11D-09 XBig12= 1.11D+02 3.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.36D-15 1.11D-09 XBig12= 1.13D+01 7.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.36D-15 1.11D-09 XBig12= 5.64D-02 2.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.36D-15 1.11D-09 XBig12= 8.98D-06 3.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 6.36D-15 1.11D-09 XBig12= 6.42D-10 2.27D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.36D-15 1.11D-09 XBig12= 2.51D-14 2.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 391 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 109.75 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">124.801 -1.911 112.538 1.494 1.110 91.925</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">161.701 2.307 189.904 -2.542 -0.496 151.931</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">PT1138.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 11:45:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-100.68005 -18.76075 -18.75704 -9.98606 -9.95674 -9.93876 -9.93367 -9.91412 -9.89622 -9.89336 -9.89256 -9.89155 -9.15876 -6.98434 -6.97105 -6.97077 -0.95643 -0.90028 -0.77010 -0.72269 -0.71337 -0.68466 -0.64424 -0.58174 -0.56957 -0.55497 -0.52767 -0.49025 -0.45038 -0.44243 -0.43214 -0.41923 -0.40523 -0.39432 -0.38574 -0.37452 -0.37269 -0.35555 -0.33444 -0.33278 -0.32329 -0.31689 -0.30976 -0.29630 -0.29131 -0.28667 -0.27962 -0.24834 -0.24559 -0.24145 -0.21398 -0.20747</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.02488 0.05923 0.06678 0.08350 0.09049 0.10363 0.11035 0.11542 0.11880 0.12584 0.13373 0.14386 0.14582 0.15408 0.15838 0.15979 0.16552 0.17487 0.17986 0.19390 0.19657 0.20300 0.20573 0.20951 0.21706 0.22454 0.22751 0.23681 0.24338 0.26527 0.27884 0.28405 0.29028 0.29386 0.30611 0.31023 0.32245 0.32697 0.34156 0.35327 0.36439 0.37970 0.38678 0.38834 0.40827 0.42212 0.42881 0.44684 0.45375 0.46210 0.47711 0.48482 0.50187 0.56639 0.59102 0.59797 0.61866 0.68684 0.71073 0.73684 0.77735 0.83644 0.85133 0.85378 0.87478 0.90383 0.90801 0.91754 0.95079 0.95587 0.97495 1.00184 1.00940 1.01648 1.02937 1.05545 1.08007 1.09519 1.11448 1.11897 1.13587 1.15193 1.16275 1.18006 1.18442 1.18803 1.20795 1.22638 1.29882 1.35608 1.37740 1.44231 1.70052 1.82781 5.90890 5.91985 5.93543 8.65948 22.43850 22.47588 22.53644 22.56516 22.59033 22.61779 22.64683 22.66429 22.66932 41.53056 41.57219 217.53136</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.085793 -0.249254 -0.282132 -0.425489 -0.405695 -0.000600 -0.384877 -0.308676 -0.228144 -0.369340 -0.338602 -0.586037 0.202385 0.216503 0.214324 0.223548 0.206337 0.200706 0.206277 0.203433 0.214467 0.212869 0.179074 0.202474 0.228608 0.227407 0.202343 0.257435 0.266448</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.085793 -0.249254 -0.282132 -0.006602 0.032177 0.205737 0.022107 0.109225 0.163799 0.061742 0.091148 -0.062153</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">-1.92023805e-01 -7.64498236e-01 -9.50673233e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.24801487e+02 -1.91081210e+00 1.12537546e+02 1.49442621e+00 1.11013510e+00 9.19245099e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.0149 -2.5404 0.0009 0.0013 0.0024 14.5430 22.8764 34.1578 66.8861</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">18.6876 32.0058 66.8846 74.5714 97.8923 137.6279 148.4883 196.6580 224.5513 259.8600 301.8534 337.6053 398.9089 423.6165 448.7694 505.8428 542.8503 596.2873 666.6974 761.7239 768.9081 794.3632 833.4335 847.5197 864.5529 879.7393 883.9240 937.1753 972.0995 1005.4228 1009.8412 1028.2890 1051.4760 1053.5162 1083.4112 1103.3118 1110.6985 1120.5247 1157.6046 1171.3442 1182.9482 1189.3480 1251.2055 1254.3080 1270.6136 1273.9281 1278.6929 1302.5092 1309.5816 1327.9125 1342.5607 1348.7877 1352.6849 1363.4215 1366.3498 1389.3359 1444.6330 1449.4608 1450.6058 1455.2346 1456.4448 1473.3094 1475.7847 1494.1669 2927.5725 2958.6176 2978.8309 2982.5136 2985.1520 2994.5459 2996.4315 3006.3283 3006.9325 3026.7509 3042.3507 3050.6393 3056.9227 3070.2894 3071.0947 3081.6334 3131.6412</array>
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                        y3="-2.094272"
                        z3="0.440376"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.435899"
                        y3="2.488553"
                        z3="-0.00975"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.277983"
                        y3="1.011606"
                        z3="0.542232"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.249612"
                        y3="1.594241"
                        z3="0.800299"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.43982"
                        y3="1.516988"
                        z3="2.153176"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.607357"
                        y3="-0.501041"
                        z3="1.406403"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.844125"
                        y3="-2.036746"
                        z3="0.499223"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.079236"
                        y3="-0.750244"
                        z3="-1.306343"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.874596"
                        y3="0.752284"
                        z3="-0.375364"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.191831"
                        y3="-0.284002"
                        z3="1.556341"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.423662"
                        y3="-1.753874"
                        z3="0.58248"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.666631"
                        y3="-0.351467"
                        z3="-1.17057"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.462969"
                        y3="-0.360038"
                        z3="0.454639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17ClO2/c10-6-2-4-8-12-9-5-1-3-7-11-9/h9H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,11,7,10,4,12,8,9,6,1,2,3/rA:29ClOOCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s11;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
