<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233456</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.37846"
                        y3="-0.71578"
                        z3="0.29666"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.67393"
                        y3="-0.39782"
                        z3="0.39688"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.65971"
                        y3="-0.9207"
                        z3="0.16098"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.24839"
                        y3="1.31136"
                        z3="0.3499"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.57971"
                        y3="-0.71115"
                        z3="-0.76078"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.86574"
                        y3="0.82971"
                        z3="-0.62774"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39026"
                        y3="0.09363"
                        z3="1.30708"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.86424"
                        y3="-0.25589"
                        z3="-0.56183"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6012"
                        y3="1.26105"
                        z3="-0.41909"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8527"
                        y3="-1.40005"
                        z3="-0.2538"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.28504"
                        y3="0.92431"
                        z3="-0.05493"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.83119"
                        y3="-1.95958"
                        z3="0.46649"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.04365"
                        y3="2.27566"
                        z3="0.82681"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.3612"
                        y3="-1.00615"
                        z3="-1.80309"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.79724"
                        y3="1.35022"
                        z3="-1.59987"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.52503"
                        y3="-0.12513"
                        z3="1.87654"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2182"
                        y3="0.18066"
                        z3="2.02207"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.99268"
                        y3="-0.58382"
                        z3="-1.60982"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.39337"
                        y3="1.77755"
                        z3="0.14969"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.55241"
                        y3="1.76294"
                        z3="-1.3967"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.68442"
                        y3="-2.15664"
                        z3="0.52919"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.45652"
                        y3="-1.8279"
                        z3="-1.07087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.02679"
                        y3="1.23599"
                        z3="-0.80834"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.37496"
                        y3="1.55096"
                        z3="0.84659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C9H13ClO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.5487</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/C9H13ClO/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h5-9H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24ClOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/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-8175.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=000233456.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233456</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 16 12 12 12 12 12 12 12 12 12 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="24">34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 0 0 0 0 0 0 0 0 0 0 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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 10 11 5 7 8 12 6 7 9 13 6 10 14 11 15 16 17 9 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8004 1.4499 1.4503 1.5588 1.554 1.5541 1.0964 1.5585 1.5554 1.5569 1.0951 1.5728 1.5337 1.1051 1.5334 1.1048 1.1 1.0974 1.5462 1.1056 1.1035 1.1 1.1017 1.1024 1.1023 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 16 1 1 1 3 3 9 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 3 3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">11 7 8 12 8 12 12 7 9 13 9 13 13 6 10 14 10 14 14 5 11 15 11 15 15 4 16 17 16 17 17 3 9 18 9 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.7835 102.1521 106.4829 114.6162 101.4302 116.1106 114.4382 102.0803 107.5372 114.3093 101.5017 116.0059 113.9539 103.0783 113.8358 111.3864 105.1382 112.1648 110.855 103.0511 114.0952 111.2243 105.0912 112.0762 110.9161 94.1852 113.3453 113.6695 113.4787 114.0598 107.834 108.7123 110.4673 106.1716 104.1754 113.8298 113.4708 103.0101 110.7345 112.686 112.622 111.9089 106.0429 107.9374 104.0204 106.8974 114.6211 112.5792 110.1144 107.9577 106.8738 103.9899 112.6418 114.6039 110.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">11 11 11 10 10 10 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">5 21 22 6 23 24 6 10 14 6 10 14 6 10 14 4 16 17 4 16 17 4 16 17 1 9 18 1 9 18 1 9 18 5 11 15 5 11 15 5 11 15 3 16 17 3 16 17 3 16 17 8 19 20 8 19 20 8 19 20 4 11 15 4 11 15 4 11 15 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 4 19 20 4 19 20 4 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-20.366 -142.5188 100.9745 20.425 -100.9875 142.5515 -34.8976 78.4143 -155.3577 71.0715 -175.6166 -49.3885 -161.3289 -48.017 78.2111 55.1554 -62.6633 173.7365 -54.6997 -172.5184 63.8814 -179.3906 62.7908 -60.8094 169.8637 -72.3395 51.7601 -83.6494 34.1474 158.247 42.1588 159.9556 -75.9448 35.159 -78.1968 155.4176 -71.1899 175.4544 49.0687 161.2233 47.8675 -78.5181 -55.266 62.443 -173.5281 55.7122 173.4212 -62.5499 179.7866 -62.5044 61.5245 70.6825 -168.681 -50.0922 -36.0728 84.5638 -156.8474 -161.5246 -40.8881 77.7007 -0.1803 119.5922 -119.8524 -119.6947 0.0779 120.6332 119.7453 -120.4822 0.0732 -100.1557 15.2144 142.103 11.918 127.2881 -105.8233 133.3375 -111.2924 15.5962 100.0892 -142.149 -15.2465 -12.0468 105.715 -127.3825 -133.3645 -15.6027 111.2998 117.7353 -1.601 -120.9606 1.1543 -118.1819 122.4585 -123.1764 117.4873 -1.8723</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 22847 LenC2= 4477 LenP2D= 15846.</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= 144 RedAO= T EigKep= 1.09D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 6 out of a maximum of 144</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="66">0.00315 0.00387 0.00610 0.01599 0.01896 0.02115 0.02834 0.02892 0.03537 0.03907 0.04047 0.04104 0.04325 0.04771 0.04862 0.05114 0.05193 0.05356 0.05374 0.05462 0.05798 0.05892 0.06198 0.06326 0.06587 0.06725 0.07127 0.07741 0.07804 0.08560 0.09374 0.09949 0.10867 0.10888 0.11154 0.11303 0.11733 0.13009 0.16334 0.18808 0.19358 0.21828 0.22576 0.24005 0.24301 0.25589 0.26959 0.27168 0.27685 0.28224 0.29844 0.33084 0.33151 0.33183 0.33342 0.33401 0.33433 0.33499 0.33556 0.33698 0.33871 0.34031 0.34186 0.34473 0.36404 0.36960</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.67769966D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00119679 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00002670 0.00002667 0.00002667</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">3.62697 2.79026 2.79398 2.95935 2.94002 2.92228 2.07922 2.94823 2.94197 2.94949 2.08259 3.00186 2.92932 2.08887 2.92973 2.08799 2.08111 2.08527 2.94848 2.07924 2.08332 2.08881 2.08453 2.09970 2.09908 2.08505 1.84368 1.78882 1.84968 1.98798 1.77662 2.05116 1.98312 1.78796 1.88128 1.98591 1.77311 2.03236 1.98052 1.79847 1.99813 1.94110 1.82113 1.97140 1.92788 1.78880 2.01466 1.93637 1.81958 1.96834 1.92968 1.64375 1.97463 1.96005 1.97960 1.97449 1.91911 1.92184 1.93524 1.78872 1.81600 1.99492 2.00973 1.79292 1.93839 1.97038 1.92990 1.95011 1.88227 1.86263 1.85903 1.91751 1.98909 1.92760 1.90568 1.86549 1.91493 1.85676 1.93296 1.98547 1.90561 -0.60441 -2.73553 1.48574 0.59659 -1.50023 2.72376 -0.58857 1.37736 -2.70546 1.26725 -3.05000 -0.84964 -2.82289 -0.85696 1.34340 0.95275 -1.10131 2.99669 -0.95890 -3.01296 1.08504 -3.13671 1.09242 -1.09277 2.94350 -1.26490 0.94149 -1.47505 0.59974 2.80613 0.74749 2.82227 -1.25452 0.63251 -1.33305 2.73778 -1.22927 3.08836 0.87600 2.84136 0.87581 -1.33655 -0.97442 1.07555 -3.00637 0.96962 3.01959 -1.06233 3.13023 -1.10299 1.09828 1.24675 -2.97288 -0.85627 -0.62539 1.43817 -2.72841 -2.82073 -0.75718 1.35943 -0.02607 2.08002 -2.10911 -2.11856 -0.01248 2.08158 2.07012 -2.10698 -0.01293 -1.58162 0.46533 2.61794 0.37081 2.41776 -1.71281 2.49435 -1.74190 0.41072 1.59804 -2.59993 -0.44592 -0.34950 1.73572 -2.39346 -2.46940 -0.38418 1.76982 2.08136 0.01184 -2.08491 0.01576 -2.05376 2.13268 -2.18130 2.03237 -0.06438</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00056 0.00014 0.00012 -0.00004 -0.00001 -0.00011 0.00008 0.00004 0.00001 -0.00019 0.00008 0.00017 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00009 0.00010 0.00000 0.00001 0.00007 0.00007 0.00003 0.00003 0.00009 0.00010 0.00005 0.00002 -0.00001 -0.00008 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00004 -0.00003 -0.00001 0.00003 0.00004 0.00001 -0.00004 0.00004 -0.00005 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00007 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00012 0.00008 0.00005 -0.00005 0.00007 -0.00004 -0.00010 0.00008 0.00005 0.00001 -0.00001 -0.00002 -0.00008 0.00000 -0.00003 0.00008 0.00008 0.00004 0.00004 0.00007 0.00004 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00006 -0.00002 -0.00002 0.00000 0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00007 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00005 0.00000 0.00002 0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00004 0.00007 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">-0.00038 -0.00005 -0.00009 0.00021 -0.00005 0.00026 -0.00012 -0.00020 0.00016 -0.00002 -0.00008 0.00020 -0.00037 -0.00008 -0.00037 -0.00005 -0.00011 -0.00013 0.00006 -0.00004 -0.00008 -0.00009 -0.00008 -0.00001 -0.00004 -0.00008 0.00028 -0.00030 0.00057 0.00012 -0.00048 -0.00016 0.00021 -0.00001 -0.00038 0.00009 -0.00016 0.00010 0.00028 0.00008 0.00032 -0.00029 -0.00005 0.00016 -0.00018 0.00012 -0.00016 -0.00007 0.00015 0.00011 -0.00012 0.00035 -0.00005 0.00004 -0.00004 0.00008 -0.00029 0.00008 0.00015 0.00044 -0.00001 -0.00034 -0.00040 0.00025 -0.00016 -0.00032 0.00023 0.00046 -0.00043 -0.00067 0.00031 0.00000 0.00046 -0.00021 0.00012 -0.00077 0.00007 0.00031 -0.00025 0.00049 0.00016 -0.00074 -0.00109 -0.00141 0.00076 0.00149 0.00109 -0.00026 -0.00012 -0.00035 -0.00072 -0.00058 -0.00081 0.00009 0.00023 0.00000 -0.00002 -0.00014 0.00027 -0.00039 -0.00051 -0.00011 -0.00020 -0.00032 0.00009 0.00093 0.00115 0.00055 0.00060 0.00081 0.00022 0.00019 0.00041 -0.00019 -0.00061 -0.00079 -0.00044 -0.00031 -0.00050 -0.00014 -0.00044 -0.00063 -0.00027 0.00022 0.00034 -0.00003 -0.00023 -0.00012 -0.00049 0.00005 0.00017 -0.00020 0.00077 0.00111 0.00023 0.00096 0.00130 0.00042 0.00079 0.00113 0.00025 0.00050 0.00045 0.00045 0.00012 0.00007 0.00008 0.00029 0.00023 0.00024 0.00010 0.00031 0.00064 0.00033 0.00054 0.00087 0.00039 0.00060 0.00093 -0.00026 -0.00082 -0.00043 -0.00043 -0.00098 -0.00060 -0.00059 -0.00114 -0.00076 -0.00088 -0.00095 -0.00088 -0.00104 -0.00112 -0.00104 -0.00049 -0.00056 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00249 0.00019 0.00017 -0.00031 -0.00001 -0.00031 0.00026 0.00034 -0.00017 -0.00032 0.00019 0.00016 0.00040 0.00009 0.00026 0.00009 0.00012 0.00032 0.00012 0.00007 0.00015 0.00030 0.00013 0.00016 0.00019 0.00015 -0.00105 0.00106 -0.00033 0.00018 -0.00055 0.00022 -0.00056 0.00090 -0.00025 0.00012 -0.00053 0.00015 -0.00037 -0.00001 0.00011 0.00054 -0.00025 -0.00027 -0.00018 -0.00020 0.00086 0.00008 -0.00039 -0.00001 -0.00036 -0.00016 -0.00025 0.00013 -0.00021 0.00020 0.00023 0.00012 0.00038 0.00056 -0.00007 -0.00084 -0.00011 -0.00008 -0.00017 -0.00003 0.00032 -0.00027 0.00023 -0.00022 0.00007 0.00044 -0.00023 0.00026 -0.00029 -0.00018 0.00044 0.00017 -0.00032 0.00015 -0.00022 -0.00259 -0.00223 -0.00216 0.00299 0.00323 0.00316 0.00070 0.00044 0.00075 0.00038 0.00013 0.00043 -0.00047 -0.00073 -0.00042 -0.00119 -0.00079 -0.00100 -0.00098 -0.00059 -0.00080 0.00004 0.00043 0.00022 -0.00081 -0.00035 -0.00109 0.00004 0.00050 -0.00023 -0.00042 0.00004 -0.00069 -0.00037 -0.00016 -0.00045 -0.00007 0.00013 -0.00016 0.00053 0.00073 0.00044 0.00117 0.00074 0.00104 0.00100 0.00057 0.00088 0.00024 -0.00019 0.00012 0.00014 0.00038 0.00053 -0.00056 -0.00032 -0.00017 -0.00018 0.00007 0.00021 -0.00017 0.00055 -0.00014 -0.00018 0.00053 -0.00016 0.00033 0.00105 0.00036 0.00142 0.00123 0.00088 0.00131 0.00112 0.00077 0.00075 0.00056 0.00020 -0.00229 -0.00205 -0.00247 -0.00221 -0.00197 -0.00239 -0.00178 -0.00153 -0.00196 0.00030 0.00040 0.00008 0.00002 0.00012 -0.00020 0.00122 0.00132 0.00100</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00287 0.00015 0.00009 -0.00008 -0.00006 -0.00006 0.00013 0.00015 -0.00001 -0.00034 0.00011 0.00038 0.00003 0.00001 -0.00012 0.00004 0.00001 0.00019 0.00015 0.00004 0.00007 0.00020 0.00006 0.00015 0.00015 0.00007 -0.00065 0.00076 0.00025 0.00030 -0.00104 0.00006 -0.00035 0.00089 -0.00063 0.00021 -0.00067 0.00024 -0.00010 0.00007 0.00040 0.00026 -0.00024 -0.00011 -0.00037 -0.00008 0.00067 0.00002 -0.00020 0.00010 -0.00049 0.00019 -0.00030 0.00017 -0.00025 0.00028 -0.00007 0.00019 0.00053 0.00098 -0.00006 -0.00112 -0.00046 0.00016 -0.00032 -0.00035 0.00055 0.00019 -0.00020 -0.00074 0.00035 0.00036 0.00017 0.00004 -0.00016 -0.00082 0.00043 0.00046 -0.00058 0.00058 -0.00004 -0.00340 -0.00339 -0.00359 0.00381 0.00474 0.00430 0.00043 0.00035 0.00039 -0.00034 -0.00042 -0.00038 -0.00040 -0.00047 -0.00043 -0.00119 -0.00092 -0.00073 -0.00137 -0.00110 -0.00091 -0.00015 0.00012 0.00031 0.00012 0.00080 -0.00055 0.00064 0.00132 -0.00002 -0.00022 0.00046 -0.00089 -0.00097 -0.00099 -0.00089 -0.00038 -0.00040 -0.00030 0.00009 0.00008 0.00017 0.00138 0.00107 0.00101 0.00077 0.00046 0.00040 0.00029 -0.00002 -0.00008 0.00091 0.00149 0.00076 0.00040 0.00098 0.00025 0.00062 0.00120 0.00046 0.00033 0.00096 0.00030 -0.00004 0.00059 -0.00006 0.00062 0.00126 0.00060 0.00150 0.00154 0.00148 0.00162 0.00165 0.00160 0.00114 0.00118 0.00112 -0.00253 -0.00283 -0.00289 -0.00262 -0.00292 -0.00299 -0.00237 -0.00266 -0.00273 -0.00058 -0.00055 -0.00080 -0.00104 -0.00101 -0.00126 0.00074 0.00077 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">3.62410 2.79041 2.79407 2.95927 2.93996 2.92221 2.07935 2.94838 2.94196 2.94915 2.08270 3.00224 2.92936 2.08887 2.92961 2.08803 2.08112 2.08546 2.94863 2.07927 2.08339 2.08901 2.08459 2.09985 2.09924 2.08511 1.84303 1.78959 1.84993 1.98827 1.77558 2.05122 1.98277 1.78885 1.88065 1.98612 1.77243 2.03261 1.98042 1.79853 1.99853 1.94136 1.82089 1.97129 1.92751 1.78872 2.01533 1.93639 1.81938 1.96843 1.92919 1.64394 1.97433 1.96022 1.97936 1.97477 1.91904 1.92203 1.93577 1.78969 1.81595 1.99380 2.00927 1.79309 1.93807 1.97003 1.93045 1.95031 1.88208 1.86189 1.85938 1.91788 1.98926 1.92764 1.90552 1.86468 1.91536 1.85722 1.93238 1.98605 1.90557 -0.60782 -2.73892 1.48215 0.60039 -1.49549 2.72806 -0.58814 1.37771 -2.70507 1.26691 -3.05042 -0.85002 -2.82329 -0.85744 1.34297 0.95156 -1.10223 2.99596 -0.96027 -3.01406 1.08413 -3.13686 1.09253 -1.09246 2.94362 -1.26411 0.94094 -1.47440 0.60106 2.80610 0.74727 2.82273 -1.25541 0.63154 -1.33403 2.73689 -1.22965 3.08796 0.87570 2.84146 0.87589 -1.33638 -0.97303 1.07662 -3.00536 0.97039 3.02004 -1.06193 3.13052 -1.10301 1.09820 1.24767 -2.97138 -0.85551 -0.62499 1.43915 -2.72816 -2.82012 -0.75598 1.35989 -0.02573 2.08098 -2.10880 -2.11860 -0.01188 2.08152 2.07074 -2.10573 -0.01233 -1.58012 0.46687 2.61942 0.37243 2.41941 -1.71121 2.49548 -1.74072 0.41184 1.59551 -2.60275 -0.44881 -0.35212 1.73280 -2.39644 -2.47177 -0.38685 1.76709 2.08077 0.01128 -2.08571 0.01472 -2.05477 2.13142 -2.18055 2.03314 -0.06385</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">0.000560 0.000062 0.005177 0.001197</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">-2.856784e-06</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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">8 10 11 5 7 8 12 6 7 9 13 6 10 14 11 15 16 17 9 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.9193 1.4765 1.4785 1.566 1.5558 1.5464 1.1003 1.5601 1.5568 1.5608 1.1021 1.5885 1.5501 1.1054 1.5503 1.1049 1.1013 1.1035 1.5603 1.1003 1.1024 1.1054 1.1031 1.1111 1.1108 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 16 1 1 1 3 3 9 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 3 3 3 3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">11 7 8 12 8 12 12 7 9 13 9 13 13 6 10 14 10 14 14 5 11 15 11 15 15 4 16 17 16 17 17 3 9 18 9 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">105.635 102.4919 105.9791 113.9027 101.7929 117.5231 113.6244 102.4426 107.7892 113.7844 101.5915 116.4458 113.4757 103.0447 114.4844 111.2167 104.3432 112.953 110.4592 102.4905 115.4315 110.9459 104.2541 112.7773 110.5625 94.1799 113.1381 112.3023 113.4229 113.1299 109.9569 110.1131 110.881 102.4859 104.0493 114.3004 115.149 102.7269 111.0616 112.8942 110.5753 111.7333 107.8463 106.7209 106.5147 109.8653 113.9666 110.4435 109.1872 106.8848 109.7172 106.3846 110.7503 113.7591 109.1835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">11 11 11 10 10 10 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">5 21 22 6 23 24 6 10 14 6 10 14 6 10 14 4 16 17 4 16 17 4 16 17 1 9 18 1 9 18 1 9 18 5 11 15 5 11 15 5 11 15 3 16 17 3 16 17 3 16 17 8 19 20 8 19 20 8 19 20 4 11 15 4 11 15 4 11 15 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 4 19 20 4 19 20 4 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-34.6304 -156.7344 85.1266 34.1821 -85.957 156.06 -33.7225 78.9169 -155.0116 72.6083 -174.7523 -48.6808 -161.7399 -49.1005 76.971 54.5886 -63.1003 171.6979 -54.9411 -172.63 62.1682 -179.7202 62.5908 -62.611 168.6501 -72.4735 53.9434 -84.514 34.3624 160.7792 42.828 161.7044 -71.8787 36.2402 -76.3779 156.8632 -70.4319 176.9501 50.1912 162.7982 50.1801 -76.5788 -55.8299 61.6243 -172.2522 55.5552 173.0095 -60.8671 179.349 -63.1967 62.9267 71.4338 -170.3332 -49.0605 -35.8321 82.4009 -156.3264 -161.6161 -43.3831 77.8896 -1.4934 119.1764 -120.843 -121.3846 -0.7148 119.2659 118.6089 -120.7213 -0.7406 -90.6201 26.6612 149.997 21.246 138.5273 -98.1369 142.9155 -99.8033 23.5325 91.5609 -148.9648 -25.5493 -20.0246 99.4497 -137.1349 -141.4864 -22.012 101.4034 119.253 0.6781 -119.4564 0.9029 -117.672 122.1935 -124.9791 116.446</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</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="-3.378457"
                                 y3="-0.715783"
                                 z3="0.296657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.673926"
                                 y3="-0.397816"
                                 z3="0.396876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.659706"
                                 y3="-0.920699"
                                 z3="0.160984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.248385"
                                 y3="1.31136"
                                 z3="0.349904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.579707"
                                 y3="-0.711148"
                                 z3="-0.760783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.865738"
                                 y3="0.829707"
                                 z3="-0.627739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.390262"
                                 y3="0.093634"
                                 z3="1.307077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.864239"
                                 y3="-0.255887"
                                 z3="-0.56183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.601203"
                                 y3="1.261045"
                                 z3="-0.419089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.852703"
                                 y3="-1.400053"
                                 z3="-0.253801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.285035"
                                 y3="0.924306"
                                 z3="-0.054929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.831194"
                                 y3="-1.959584"
                                 z3="0.466489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.043653"
                                 y3="2.275658"
                                 z3="0.826806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.361202"
                                 y3="-1.006149"
                                 z3="-1.803094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.797235"
                                 y3="1.350215"
                                 z3="-1.599871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.52503"
                                 y3="-0.125132"
                                 z3="1.876536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.218195"
                                 y3="0.18066"
                                 z3="2.02207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.992683"
                                 y3="-0.583823"
                                 z3="-1.609818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.39337"
                                 y3="1.777545"
                                 z3="0.14969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.552413"
                                 y3="1.762935"
                                 z3="-1.396704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.684418"
                                 y3="-2.156644"
                                 z3="0.529194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.456521"
                                 y3="-1.827895"
                                 z3="-1.070874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.02679"
                                 y3="1.235991"
                                 z3="-0.808339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.374956"
                                 y3="1.550959"
                                 z3="0.846588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H13ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.5487</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClO/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h5-9H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24ClOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3725320 0.6333397 0.5762583</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-9.91405 -9.91328 -9.91125 -9.90983 -9.90308 -9.89251 -9.16129 -6.98642 -6.97333 -6.97316 -0.94163 -0.82309 -0.76481 -0.69400 -0.68179 -0.64464 -0.62934 -0.54694 -0.53038 -0.50788 -0.49138 -0.46205 -0.45814 -0.43797 -0.40126 -0.39284 -0.37704 -0.37519 -0.34748 -0.34510 -0.32811 -0.31582 -0.31272 -0.30652 -0.29499 -0.28564 -0.27515 -0.26235 -0.24440 -0.24121 -0.19035</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="98">0.00684 0.05760 0.07780 0.07964 0.08918 0.10109 0.10946 0.11123 0.12212 0.12642 0.13440 0.14545 0.14837 0.15845 0.16512 0.17866 0.18099 0.19617 0.20404 0.21524 0.22325 0.23194 0.24814 0.25799 0.27082 0.27991 0.28826 0.29393 0.30685 0.31441 0.33232 0.35355 0.36167 0.36957 0.37794 0.40408 0.41508 0.41778 0.42683 0.43896 0.44230 0.44681 0.44944 0.46814 0.47716 0.48313 0.51290 0.52378 0.54623 0.55206 0.58624 0.63976 0.65616 0.71643 0.74820 0.76330 0.81457 0.83308 0.89639 0.90512 0.91656 0.92682 0.97138 0.99238 1.01014 1.02961 1.04461 1.06004 1.07221 1.09872 1.12381 1.15040 1.16791 1.19594 1.21648 1.22322 1.23722 1.29346 1.33690 1.37837 1.46011 1.54647 1.75664 5.91646 5.92225 5.94177 8.77036 22.42471 22.52658 22.55180 22.60438 22.62394 22.65207 22.67262 22.67586 22.69466 41.54583 217.66663</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-100.68047 -18.74804 -9.95463 -9.93657 -9.93515 -9.91405 -9.91328 -9.91125 -9.90983 -9.90308 -9.89251 -9.16129 -6.98642 -6.97333 -6.97316 -0.94163 -0.82309 -0.76481 -0.69400 -0.68179 -0.64464 -0.62934 -0.54694 -0.53038 -0.50788 -0.49138 -0.46205 -0.45814 -0.43797 -0.40126 -0.39284 -0.37704 -0.37519 -0.34748 -0.34510 -0.32811 -0.31582 -0.31272 -0.30652 -0.29499 -0.28564 -0.27515 -0.26235 -0.24440 -0.24121 -0.19035 0.00684 0.05760 0.07780 0.07964 0.08918 0.10109 0.10946 0.11123 0.12212 0.12642 0.13440 0.14545 0.14837 0.15845 0.16512 0.17866 0.18099 0.19617 0.20404 0.21524 0.22325 0.23194 0.24814 0.25799 0.27082 0.27991 0.28826 0.29393 0.30685 0.31441 0.33232 0.35355 0.36167 0.36957 0.37794 0.40408 0.41508 0.41778 0.42683 0.43896 0.44230 0.44681 0.44944 0.46814 0.47716 0.48313 0.51290 0.52378 0.54623 0.55206 0.58624 0.63976 0.65616 0.71643 0.74820 0.76330 0.81457 0.83308 0.89639 0.90512 0.91656 0.92682 0.97138 0.99238 1.01014 1.02961 1.04461 1.06004 1.07221 1.09872 1.12381 1.15040 1.16791 1.19594 1.21648 1.22322 1.23722 1.29346 1.33690 1.37837 1.46011 1.54647 1.75664 5.91646 5.92225 5.94177 8.77036 22.42471 22.52658 22.55180 22.60438 22.62394 22.65207 22.67262 22.67586 22.69466 41.54583 217.66663</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <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>
                     </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="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">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   C  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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">0.74381 1.22406 0.97391 1.01143 1.07956 0.92321 1.78916 1.80176 1.79791 0.22849 0.22776 0.22786 0.74990 0.90711 0.86033 0.67198 0.95249 0.85862 1.13234 0.85942 0.94455 0.88294 1.23270 0.93934 1.26034 0.42263 0.14249 0.41787 1.17439 0.81403 0.72679 0.58278 0.84268 0.91440 0.84476 0.01537 0.25496 0.02564 1.17438 0.81408 0.72626 0.58740 0.85000 0.90262 0.84982 0.04732 0.19664 0.05920 1.17434 0.81403 0.72461 0.58507 0.87044 0.84420 0.90515 0.05591 0.02560 0.14424 1.17435 0.81405 0.72581 0.57786 0.86709 0.85535 0.89547 0.02118 0.08168 0.11464 1.17429 0.81417 0.72068 0.65551 0.93825 0.83482 0.89030 0.30166 0.07529 0.11784 1.17447 0.81393 0.72638 0.74362 0.77004 0.89473 0.90034 0.05987 0.13477 0.24647 1.17430 0.81417 0.72415 0.62008 0.89453 0.85050 0.91681 0.15892 0.09583 0.21491 1.17440 0.81412 0.74674 0.63111 0.84534 0.83901 0.91457 0.12936 0.10428 0.19252 1.17440 0.81412 0.74684 0.62866 0.90379 0.75721 0.93834 0.13773 0.08221 0.20669 0.51802 0.19531 0.52099 0.22490 0.51838 0.24236 0.51862 0.24696 0.51491 0.20871 0.51485 0.23691 0.51488 0.19965 0.51065 0.22147 0.51688 0.26951 0.51791 0.25245 0.52059 0.27558 0.52072 0.27567 0.51809 0.25336</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3956 1.1698 -1.8598</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2325</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.0135 -69.6681 -70.7254</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8939 -1.9701 1.0602</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.5445 6.8009 5.7435 -0.8939 -1.9701 1.0602</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">71.7316 10.1140 -5.0822 27.4465 19.9419 -12.5897 19.6833 4.2957 0.9823 1.4587</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2049.9460 -487.5643 -272.4077 -41.6603 -5.9272 -51.1749 3.1574 30.6876 4.8447 -383.6851 -349.0152 -124.3879 9.1015 10.2689 -12.0676</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.501088"
                                 y3="-0.752708"
                                 z3="0.316159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.5892"
                                 y3="-0.41397"
                                 z3="0.578104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.659744"
                                 y3="-0.911651"
                                 z3="0.182564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.247338"
                                 y3="1.323931"
                                 z3="0.353944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.578787"
                                 y3="-0.705983"
                                 z3="-0.753473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.88156"
                                 y3="0.846936"
                                 z3="-0.611504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.394249"
                                 y3="0.113691"
                                 z3="1.322158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.85893"
                                 y3="-0.266329"
                                 z3="-0.55015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.597829"
                                 y3="1.266957"
                                 z3="-0.42646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.876789"
                                 y3="-1.396746"
                                 z3="-0.26261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.319377"
                                 y3="0.904333"
                                 z3="-0.034484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.83134"
                                 y3="-1.959445"
                                 z3="0.471154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.050011"
                                 y3="2.303385"
                                 z3="0.818993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.349738"
                                 y3="-1.007334"
                                 z3="-1.792026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.828877"
                                 y3="1.382979"
                                 z3="-1.576243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.521437"
                                 y3="-0.102798"
                                 z3="1.894404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.253327"
                                 y3="0.209151"
                                 z3="2.008113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.013422"
                                 y3="-0.633091"
                                 z3="-1.57594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.406139"
                                 y3="1.752804"
                                 z3="0.144481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.542848"
                                 y3="1.754017"
                                 z3="-1.417191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.700959"
                                 y3="-2.28242"
                                 z3="0.371004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.512898"
                                 y3="-1.686185"
                                 z3="-1.126415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.058874"
                                 y3="1.101943"
                                 z3="-0.839431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.447268"
                                 y3="1.651936"
                                 z3="0.76685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H13ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.5487</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClO/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h5-9H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24ClOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.105323 0.000000 2.848921 3.310555 0.000000 3.860149 3.334141 2.279754 0.000000 4.218018 2.429018 1.566022 2.455486 0.000000 4.756787 2.433328 2.469572 1.560137 1.588516 0.000000 3.378629 3.119777 1.555791 1.556824 2.434524 2.429894 0.000000 1.919307 4.591363 1.546402 2.437938 2.485377 2.958616 2.407331 0.000000 2.872791 4.622324 2.448927 1.560802 2.955857 2.521513 2.415842 1.560269 0.000000 5.447139 1.476544 2.620591 3.506300 1.550131 2.479177 3.154445 3.913581 4.381225 0.000000 6.061894 1.478510 3.495722 2.629633 2.477846 1.550344 3.135181 4.369738 3.953435 2.354335 0.000000 2.933904 3.755000 1.100274 3.336968 2.249296 3.461495 2.283232 2.228373 3.435533 2.861643 4.287647 0.000000 4.637077 3.795718 3.333657 1.102061 3.453163 2.243968 2.272979 3.427852 2.240776 4.309686 2.880932 4.347779 0.000000 4.397515 3.314331 2.219733 3.224359 1.105382 2.261589 3.392397 2.639992 3.290926 2.196051 3.259280 2.724600 4.235337 0.000000 5.185648 3.311944 3.251879 2.210735 2.259039 1.104916 3.392323 3.316231 2.687818 3.248172 2.197206 4.256754 2.712333 2.447393 0.000000 4.369663 2.470854 2.231552 2.235976 2.716317 2.703934 1.101278 3.415953 3.428400 2.857270 2.822678 2.702367 2.696809 3.799663 3.787802 0.000000 2.973267 4.147073 2.222873 2.234060 3.438091 3.439027 1.103478 2.671619 2.676711 4.187208 4.173691 2.691305 2.692172 4.300083 4.308254 1.805555 0.000000 2.409875 5.086458 2.236599 3.267023 2.720536 3.391391 3.402701 1.100285 2.259248 4.176331 4.849011 2.710558 4.267737 2.402348 3.484709 4.330128 3.759329 0.000000 2.739705 5.462266 3.186011 2.210933 3.970106 3.493004 2.849792 2.204280 1.102445 5.331872 4.804418 4.045677 2.511861 4.354685 3.682796 3.882807 2.680479 2.967586 0.000000 3.622552 5.074957 3.231853 2.236121 3.315638 2.711029 3.393226 2.221141 1.105350 4.791062 4.189346 4.226333 2.744246 3.368596 2.405835 4.321538 3.768706 2.438221 1.784402 0.000000 5.422575 2.079175 2.736318 4.099015 2.238051 3.380770 3.322038 4.193562 4.910807 1.103087 3.271431 2.554776 4.929117 2.851376 4.241161 2.909084 4.197125 4.506385 5.762170 5.478389 0.000000 6.254633 2.128319 3.518379 4.344096 2.200152 3.056648 4.205540 4.632597 5.109703 1.111111 2.817898 3.716292 5.125406 2.362867 3.529595 3.949479 5.253762 4.668903 6.135043 5.326220 1.804717 0.000000 6.914349 2.127908 4.350534 3.521997 3.070312 2.204014 4.192036 5.112792 4.677891 2.823738 1.110786 5.120888 3.722768 3.563131 2.365324 3.919674 5.244108 5.411189 5.590892 4.683465 3.842264 2.855539 0.000000 6.431826 2.079359 4.070244 2.745721 3.370814 2.235918 3.278533 4.894647 4.234975 3.267981 1.103359 4.886592 2.581377 4.244903 2.860352 2.838890 4.161342 5.532429 4.894188 4.549888 4.024031 3.838204 1.804631 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3223430 0.6129020 0.5601679</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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 22847 LenC2= 4469 LenP2D= 15785.</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= 144 RedAO= T EigKep= 1.22D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">-885.187822798026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.223570296795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035747498769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.360565235073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136994938277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.361882735766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001317500693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.365763105158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003880369392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.365843120552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080015394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.365861500582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018380030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.366242996244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000381495661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.366243348574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.366243363801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.366243461457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.366243463175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.366243463263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.366243463276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.366243463296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-885.366243463</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">8.823307806126e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.593565625204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.070921560690e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 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">1.55643118e-01 4.60237164e-01 -7.31720196e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035421670 -0.011255982 0.014824570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009285501 -0.003486731 0.017768620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002578908 0.005072765 -0.002140014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002655626 -0.003372858 -0.001643116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006068305 -0.004513595 -0.002309612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002740045 0.008173382 -0.000889264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003937344 0.000714019 -0.000863190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020759682 -0.000451619 -0.011305107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003791541 0.011021895 0.000944951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007041641 -0.006607316 -0.000063901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008684899 0.003164671 0.000201404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001583078 -0.002862999 -0.001928352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001211405 0.004175895 0.000659550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000444083 -0.000771930 0.000420196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000251769 0.000951526 0.000832647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002907530 -0.000742956 -0.000561646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004800852 0.000515989 0.000357959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339264 -0.000441149 0.003059910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000973069 -0.003470406 0.001130494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002017687 0.001099364 -0.003803053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004064747 -0.005683600 -0.003216689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002774764 -0.006180537 -0.005367691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011154 0.007667595 -0.004162183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788547 0.007284576 -0.001946481</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035421670</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006958977</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-885.374905109046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.374974255312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069146266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.374972961682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001293630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.374976088827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003127145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375213725473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237636647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375213978930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375213999305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375214088221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375214094073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375214094160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375214094154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375214094151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-885.375214094</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.819058106550e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.575714681844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.062297101783e+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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.819058106550D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT724.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T16:00:16.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl O C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.029352 -0.234627 -0.195800 -0.207719 -0.143595 -0.127474 -0.522813 -0.464623 -0.464190 -0.391454 -0.389995 0.286663 0.254107 0.239262 0.234420 0.276372 0.248236 0.285467 0.267876 0.213612 0.229644 0.203827 0.203611 0.228543</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   Cl 1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="144">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   C  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">0.74383 1.22404 0.97411 1.01182 1.08002 0.92563 1.78790 1.80135 1.79831 0.22908 0.22812 0.22826 0.72749 0.89778 0.86024 0.70180 0.97222 0.89793 1.13244 0.85933 0.95112 0.90242 1.27614 0.93662 1.18392 0.44707 0.16348 0.38246 1.17439 0.81405 0.72729 0.58246 0.83856 0.91632 0.84739 0.00249 0.24882 0.02512 1.17438 0.81409 0.72559 0.58933 0.84620 0.90203 0.84996 0.03971 0.19823 0.05809 1.17438 0.81404 0.72430 0.58816 0.86052 0.84111 0.90137 0.05861 0.03718 0.14908 1.17438 0.81406 0.72542 0.57927 0.86105 0.85075 0.89258 0.01790 0.09293 0.11873 1.17430 0.81417 0.72138 0.65711 0.94165 0.82996 0.88687 0.30054 0.07511 0.11330 1.17461 0.81389 0.73095 0.75208 0.72982 0.88851 0.88474 0.08148 0.13016 0.22883 1.17432 0.81418 0.72511 0.62703 0.89313 0.84507 0.91565 0.15017 0.09686 0.21500 1.17444 0.81411 0.74346 0.64962 0.85343 0.84864 0.87789 0.12907 0.11952 0.16895 1.17444 0.81411 0.74302 0.64993 0.90267 0.76405 0.91372 0.13575 0.09448 0.19208 0.51601 0.20466 0.51799 0.23388 0.51759 0.24968 0.51809 0.25433 0.51211 0.20711 0.51269 0.24674 0.51587 0.20637 0.50974 0.22246 0.51402 0.27310 0.51584 0.25114 0.51583 0.28820 0.51612 0.28693 0.51591 0.25298</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl O C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.089932 -0.235002 -0.176884 -0.197618 -0.148752 -0.127068 -0.514386 -0.415051 -0.456528 -0.379117 -0.384240 0.279325 0.248133 0.232724 0.227579 0.280773 0.240567 0.277753 0.267798 0.212875 0.233024 0.195969 0.196951 0.231106</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">4.75622946e-01 4.95148970e-01 -8.94739169e-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">1.2089 1.2585 -2.2742</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8666</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3235 -2.5097 1.4220</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.5513 7.4581 5.0933 -1.3235 -2.5097 1.4220</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2121.4077 -488.2665 -280.6574 -57.2466 -10.0669 -60.0967 4.2676 28.9717 6.2573 -396.3435 -364.8255 -126.8222 12.0253 11.0563 -14.3396</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>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.369E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.484E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.3316088,5.5448815,3.7867274,-0.984021,-1.8659197,1.0572421</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13Cl1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4756229 0.495149 -0.8947392</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.50108833"
                        y3="-0.75270835"
                        z3="0.31615858">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000483489 0.000123016 -0.000244336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000186283 0.000046592 0.000174882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000270812 0.000037557 -0.000087876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000029375 -0.000113232 0.000035950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000256891 -0.000103336 0.000091359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030695 0.000126799 -0.000017794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000238049 0.000035974 -0.000092238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000635566 -0.000246360 0.000486397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000160010 0.000075588 0.000063333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000178672 -0.000053821 -0.000199135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000113253 0.000032155 -0.000128233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000055426 -0.000082409 -0.000024436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017241 0.000086407 0.000014213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000080027 0.000011935 -0.000014582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000043850 0.000027625 -0.000002058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000043199 -0.000020646 -0.000037246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000064503 -0.000025079 0.000053396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000115361 -0.000034550 0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000026737 -0.000000986 0.000077951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011817 0.000017576 -0.000054255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000025617 -0.000086061 -0.000035002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010453 -0.000051238 -0.000030934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000025776 0.000080444 -0.000050928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000027743 0.000116049 0.000018801</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.58920011"
                        y3="-0.41396965"
                        z3="0.57810442"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.65974375"
                        y3="-0.91165063"
                        z3="0.18256413"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.24733822"
                        y3="1.32393149"
                        z3="0.35394393"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.57878728"
                        y3="-0.70598346"
                        z3="-0.75347301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8815599"
                        y3="0.84693552"
                        z3="-0.61150443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39424856"
                        y3="0.11369107"
                        z3="1.32215762"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.85892979"
                        y3="-0.26632889"
                        z3="-0.5501503"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59782918"
                        y3="1.26695704"
                        z3="-0.42645963"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.87678864"
                        y3="-1.39674645"
                        z3="-0.2626102"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3193773"
                        y3="0.90433346"
                        z3="-0.03448397"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.83133981"
                        y3="-1.9594451"
                        z3="0.47115356"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.05001109"
                        y3="2.30338474"
                        z3="0.81899341"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.34973794"
                        y3="-1.00733426"
                        z3="-1.79202628"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.82887699"
                        y3="1.3829788"
                        z3="-1.57624322"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.52143671"
                        y3="-0.10279795"
                        z3="1.89440422"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25332692"
                        y3="0.20915055"
                        z3="2.00811313"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.01342185"
                        y3="-0.63309055"
                        z3="-1.5759401"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.40613877"
                        y3="1.75280434"
                        z3="0.14448078"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.54284758"
                        y3="1.75401698"
                        z3="-1.4171911"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7009593"
                        y3="-2.28241979"
                        z3="0.37100419"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.51289842"
                        y3="-1.68618512"
                        z3="-1.12641473"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.058874"
                        y3="1.10194255"
                        z3="-0.8394313"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.44726826"
                        y3="1.65193566"
                        z3="0.76685029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.5487</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13ClO/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h5-9H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24ClOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233456</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13ClO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.50109"
                        y3="-0.75271"
                        z3="0.31616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.5892"
                        y3="-0.41397"
                        z3="0.5781"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.65974"
                        y3="-0.91165"
                        z3="0.18256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.24734"
                        y3="1.32393"
                        z3="0.35394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.57879"
                        y3="-0.70598"
                        z3="-0.75347"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.88156"
                        y3="0.84694"
                        z3="-0.6115"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.39425"
                        y3="0.11369"
                        z3="1.32216"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.85893"
                        y3="-0.26633"
                        z3="-0.55015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59783"
                        y3="1.26696"
                        z3="-0.42646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.87679"
                        y3="-1.39675"
                        z3="-0.26261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.31938"
                        y3="0.90433"
                        z3="-0.03448"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.83134"
                        y3="-1.95945"
                        z3="0.47115"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.05001"
                        y3="2.30339"
                        z3="0.81899"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.34974"
                        y3="-1.00733"
                        z3="-1.79203"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.82888"
                        y3="1.38298"
                        z3="-1.57624"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.52144"
                        y3="-0.1028"
                        z3="1.8944"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25333"
                        y3="0.20915"
                        z3="2.00811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.01342"
                        y3="-0.63309"
                        z3="-1.57594"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.40614"
                        y3="1.7528"
                        z3="0.14448"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.54285"
                        y3="1.75402"
                        z3="-1.41719"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.70096"
                        y3="-2.28242"
                        z3="0.3710"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5129"
                        y3="-1.68619"
                        z3="-1.12642"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.05887"
                        y3="1.10194"
                        z3="-0.83943"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.44727"
                        y3="1.65194"
                        z3="0.76685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C9H13ClO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.5487</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/C9H13ClO/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h5-9H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24ClOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/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-8645.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=000233456-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233456</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 16 12 12 12 12 12 12 12 12 12 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="24">34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 0 0 0 0 0 0 0 0 0 0 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="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000591 0.000173 0.031915 0.010122</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.451370e-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">746.1366008691</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.501088"
                                 y3="-0.752708"
                                 z3="0.316159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.5892"
                                 y3="-0.41397"
                                 z3="0.578104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.659744"
                                 y3="-0.911651"
                                 z3="0.182564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.247338"
                                 y3="1.323931"
                                 z3="0.353944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.578787"
                                 y3="-0.705983"
                                 z3="-0.753473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.88156"
                                 y3="0.846936"
                                 z3="-0.611504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.394249"
                                 y3="0.113691"
                                 z3="1.322158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.85893"
                                 y3="-0.266329"
                                 z3="-0.55015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.597829"
                                 y3="1.266957"
                                 z3="-0.42646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.876789"
                                 y3="-1.396746"
                                 z3="-0.26261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.319377"
                                 y3="0.904333"
                                 z3="-0.034484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.83134"
                                 y3="-1.959445"
                                 z3="0.471154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.050011"
                                 y3="2.303385"
                                 z3="0.818993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.349738"
                                 y3="-1.007334"
                                 z3="-1.792026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.828877"
                                 y3="1.382979"
                                 z3="-1.576243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.521437"
                                 y3="-0.102798"
                                 z3="1.894404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.253327"
                                 y3="0.209151"
                                 z3="2.008113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.013422"
                                 y3="-0.633091"
                                 z3="-1.57594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.406139"
                                 y3="1.752804"
                                 z3="0.144481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.542848"
                                 y3="1.754017"
                                 z3="-1.417191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.700959"
                                 y3="-2.28242"
                                 z3="0.371004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.512898"
                                 y3="-1.686185"
                                 z3="-1.126415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.058874"
                                 y3="1.101943"
                                 z3="-0.839431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.447268"
                                 y3="1.651936"
                                 z3="0.76685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H13ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.5487</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClO/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h5-9H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24ClOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.105323 0.000000 2.848920 3.310555 0.000000 3.860148 3.334141 2.279754 0.000000 4.218018 2.429018 1.566022 2.455485 0.000000 4.756787 2.433328 2.469573 1.560136 1.588516 0.000000 3.378628 3.119777 1.555792 1.556824 2.434524 2.429894 0.000000 1.919307 4.591363 1.546401 2.437938 2.485377 2.958616 2.407331 0.000000 2.872790 4.622324 2.448928 1.560802 2.955856 2.521513 2.415842 1.560269 0.000000 5.447139 1.476543 2.620591 3.506300 1.550132 2.479177 3.154445 3.913581 4.381225 0.000000 6.061893 1.478510 3.495722 2.629632 2.477845 1.550343 3.135181 4.369738 3.953434 2.354334 0.000000 2.933904 3.755000 1.100273 3.336968 2.249297 3.461495 2.283232 2.228373 3.435533 2.861643 4.287646 0.000000 4.637077 3.795719 3.333658 1.102061 3.453163 2.243967 2.272979 3.427852 2.240776 4.309686 2.880932 4.347780 0.000000 4.397515 3.314331 2.219733 3.224358 1.105381 2.261589 3.392397 2.639992 3.290925 2.196051 3.259279 2.724600 4.235337 0.000000 5.185648 3.311944 3.251880 2.210735 2.259039 1.104916 3.392323 3.316231 2.687818 3.248172 2.197206 4.256754 2.712332 2.447393 0.000000 4.369662 2.470854 2.231553 2.235976 2.716316 2.703934 1.101278 3.415953 3.428400 2.857270 2.822678 2.702366 2.696809 3.799662 3.787802 0.000000 2.973266 4.147074 2.222874 2.234060 3.438091 3.439027 1.103477 2.671619 2.676711 4.187208 4.173691 2.691305 2.692172 4.300083 4.308254 1.805555 0.000000 2.409875 5.086457 2.236599 3.267023 2.720535 3.391392 3.402701 1.100285 2.259249 4.176332 4.849011 2.710558 4.267737 2.402348 3.484710 4.330128 3.759329 0.000000 2.739704 5.462266 3.186011 2.210934 3.970106 3.493004 2.849792 2.204279 1.102445 5.331872 4.804418 4.045677 2.511861 4.354685 3.682797 3.882807 2.680478 2.967587 0.000000 3.622551 5.074957 3.231853 2.236121 3.315638 2.711030 3.393226 2.221141 1.105350 4.791063 4.189346 4.226333 2.744246 3.368597 2.405836 4.321539 3.768705 2.438222 1.784402 0.000000 5.422575 2.079175 2.736318 4.099014 2.238051 3.380770 3.322038 4.193561 4.910807 1.103087 3.271430 2.554776 4.929117 2.851375 4.241161 2.909084 4.197125 4.506385 5.762170 5.478389 0.000000 6.254632 2.128318 3.518378 4.344095 2.200152 3.056648 4.205540 4.632597 5.109703 1.111111 2.817898 3.716292 5.125406 2.362866 3.529595 3.949478 5.253762 4.668903 6.135043 5.326220 1.804717 0.000000 6.914349 2.127908 4.350535 3.521997 3.070312 2.204014 4.192036 5.112793 4.677890 2.823738 1.110786 5.120888 3.722768 3.563131 2.365324 3.919674 5.244107 5.411190 5.590892 4.683466 3.842265 2.855540 0.000000 6.431825 2.079360 4.070245 2.745720 3.370814 2.235917 3.278534 4.894647 4.234974 3.267980 1.103360 4.886592 2.581377 4.244902 2.860352 2.838890 4.161342 5.532429 4.894188 4.549888 4.024031 3.838204 1.804631 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13ClO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.2205"
                                 y3="-0.467746"
                                 z3="0.159998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.867289"
                                 y3="-0.563742"
                                 z3="0.61231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.393946"
                                 y3="-0.819555"
                                 z3="0.103699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.165192"
                                 y3="1.374441"
                                 z3="0.370199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.884861"
                                 y3="-0.667959"
                                 z3="-0.787422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.288785"
                                 y3="0.854132"
                                 z3="-0.578928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.095048"
                                 y3="0.14412"
                                 z3="1.287961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.522178"
                                 y3="-0.066878"
                                 z3="-0.639219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.160573"
                                 y3="1.439186"
                                 z3="-0.450932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.116186"
                                 y3="-1.46433"
                                 z3="-0.284888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.708111"
                                 y3="0.790866"
                                 z3="0.041617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.646085"
                                 y3="-1.86233"
                                 z3="0.347927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.41438"
                                 y3="2.320816"
                                 z3="0.876972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.668761"
                                 y3="-0.915942"
                                 z3="-1.842729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.303645"
                                 y3="1.426102"
                                 z3="-1.524162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.785005"
                                 y3="-0.155635"
                                 z3="1.878273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.966893"
                                 y3="0.27507"
                                 z3="1.951588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.668827"
                                 y3="-0.385717"
                                 z3="-1.682034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.951366"
                                 y3="1.959834"
                                 z3="0.113831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.040893"
                                 y3="1.955732"
                                 z3="-1.420806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.859994"
                                 y3="-2.357305"
                                 z3="0.309892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.75804"
                                 y3="-1.766878"
                                 z3="-1.139907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.484598"
                                 y3="0.964607"
                                 z3="-0.73345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.861484"
                                 y3="1.499124"
                                 z3="0.873633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H13ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.5487</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13ClO/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h5-9H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24ClOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3223434 0.6129020 0.5601679</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= 4656 NPrTT= 22847 LenC2= 4469 LenP2D= 15785.</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= 144 RedAO= T EigKep= 1.22D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">-885.204808296404</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.234463739770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029655443366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.368701493869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134237754099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.369805885062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001104391193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375024119548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005218234486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375111479647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087360098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375133950568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022470922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375135249350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001298782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375166310081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031060731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375166561944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375166561598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375166572370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375166572772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375166572805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-885.375166572804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-885.375166573</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">8.819059707401e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.575714771858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.062297033676e+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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   402653184 MDV=   348068391</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068391 LenY=   348047214</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652796 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=56033352.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 1.14D+02 3.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 1.30D+01 6.56D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 5.89D-02 2.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 1.94D-05 3.91D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 1.17D-09 4.29D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 7.38D-14 3.42D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 330 with 75 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 98.22 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">118.948 2.942 92.399 -4.909 -0.186 83.321</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">180.978 8.704 152.462 -10.737 -2.485 147.880</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">PT870.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T16:04:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-100.67398 -18.76003 -9.96056 -9.94363 -9.94194 -9.91814 -9.91504 -9.91434 -9.91163 -9.90691 -9.89144 -9.15283 -6.97806 -6.96525 -6.96514 -0.93545 -0.81391 -0.74301 -0.69157 -0.68093 -0.64235 -0.63018 -0.55284 -0.52884 -0.50556 -0.48981 -0.45963 -0.45457 -0.43559 -0.40314 -0.39930 -0.36952 -0.36692 -0.34633 -0.33896 -0.32408 -0.31663 -0.31237 -0.30621 -0.29113 -0.28471 -0.27459 -0.26857 -0.24207 -0.24152 -0.20149</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.02778 0.05127 0.07551 0.07939 0.08442 0.09651 0.10944 0.11289 0.11772 0.12737 0.12936 0.13738 0.14308 0.15672 0.16333 0.17409 0.17934 0.19344 0.20198 0.20915 0.21581 0.22914 0.23635 0.24925 0.26367 0.27685 0.28130 0.28780 0.30834 0.31784 0.32756 0.34104 0.35696 0.36277 0.37154 0.39856 0.41092 0.41259 0.42251 0.43100 0.43513 0.43996 0.45054 0.46333 0.47412 0.48398 0.50820 0.52942 0.54481 0.56388 0.58743 0.63890 0.65629 0.71821 0.75129 0.76745 0.81231 0.83455 0.88586 0.89651 0.91317 0.92218 0.96790 0.98917 1.01050 1.02786 1.04586 1.05761 1.07512 1.08966 1.11847 1.14012 1.15292 1.19623 1.20365 1.21710 1.22091 1.29026 1.33417 1.36375 1.43970 1.54979 1.71729 5.92034 5.92614 5.94909 8.73327 22.42354 22.52538 22.54819 22.60024 22.61977 22.64943 22.66912 22.67037 22.68259 41.52304 217.61745</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl O C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.089887 -0.235007 -0.176818 -0.197936 -0.148838 -0.126716 -0.514034 -0.415217 -0.456456 -0.379151 -0.384330 0.279277 0.248166 0.232749 0.227512 0.280712 0.240463 0.277779 0.267793 0.212860 0.233006 0.196000 0.196961 0.231113</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.089887 -0.235007 0.102459 0.050230 0.083911 0.100796 0.007141 -0.137438 0.024196 0.049855 0.043744</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">5.36430516e-01 4.91882309e-01 -8.61288581e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.18948471e+02 2.94170848e+00 9.23993153e+01 -4.90947919e+00 -1.85593145e-01 8.33205715e+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">-19.2081 -15.3682 -0.0009 -0.0004 0.0007 13.9563 76.4788 133.2257 167.1434</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">76.4082 133.2105 167.1284 210.2503 262.9155 282.1577 329.6991 395.4671 473.0563 534.1213 615.2531 684.3808 727.3390 751.9631 786.3998 807.9522 833.3372 859.7218 892.8236 899.8934 913.5672 928.7905 936.9582 972.9225 974.8262 997.2441 1024.2908 1042.5045 1047.9658 1071.9800 1093.6521 1116.1273 1124.3655 1143.4510 1161.7539 1193.3486 1196.8335 1210.3948 1227.1553 1252.2567 1253.2730 1262.8661 1268.5212 1285.4620 1294.3622 1304.8905 1325.9312 1328.7978 1352.4028 1458.6464 1465.7990 1474.7795 1477.4501 2947.0457 2953.2244 3014.2413 3017.9594 3030.4216 3036.8828 3062.7723 3067.7103 3069.3081 3079.2138 3088.5501 3095.0824 3106.6422</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.4962 4.0554 5.9664 3.5602 2.6101 4.3663 2.8333 2.3989 2.0562 4.0887 3.3295 5.0977 4.1564 4.4088 3.5269 3.4442 2.9646 3.7606 2.5308 2.4531 2.3237 3.2669 1.7417 3.1882 1.6559 1.8119 2.1882 1.3919 1.5864 2.7280 1.6553 1.0901 1.3132 1.5464 1.2428 1.7992 1.6958 1.2020 1.2061 1.3834 1.3731 1.5351 1.4069 1.3940 1.5056 1.3180 1.5417 1.5074 1.2935 1.0819 1.0835 1.0880 1.0978 1.0671 1.0684 1.0626 1.0848 1.0607 1.0873 1.0946 1.0923 1.0974 1.0928 1.0950 1.0941 1.1061</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0120 0.0424 0.0982 0.0927 0.1063 0.2048 0.1815 0.2211 0.2711 0.6873 0.7426 1.4068 1.2955 1.4688 1.2851 1.3247 1.2130 1.6377 1.1886 1.1704 1.1426 1.6604 0.9009 1.7781 0.9271 1.0616 1.3526 0.8913 1.0265 1.8470 1.1665 0.8001 0.9782 1.1912 0.9883 1.5096 1.4312 1.0376 1.0701 1.2782 1.2707 1.4424 1.3339 1.3571 1.4862 1.3222 1.5970 1.5682 1.3939 1.3563 1.3717 1.3942 1.4119 5.4606 5.4903 5.6880 5.8216 5.7393 5.9081 6.0495 6.0563 6.0911 6.1047 6.1545 6.1751 6.2895</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.1164 1.9181 2.5136 14.4915 0.3500 8.6551 0.9823 0.7584 0.7118 6.6580 28.7906 7.0708 7.7102 1.6562 0.5636 0.7846 0.6161 19.8661 10.3072 8.0987 8.6165 5.9022 6.6609 23.2513 0.4529 16.7299 7.5072 5.2104 8.6231 22.5444 2.5402 0.6572 2.3485 2.9908 1.7875 0.7897 1.3962 3.8299 12.1213 8.1212 2.1642 5.1188 3.0374 0.6755 13.8720 1.1426 2.9718 2.1057 0.2022 16.8029 4.3248 3.6713 14.3530 63.9204 102.9443 23.5397 26.6469 27.2314 53.0092 2.8907 64.2334 22.9079 7.1674 24.0673 18.3973 11.3423</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.05 0.01 0.13 -0.08 -0.10 0.05 0.02 0.01 -0.06 -0.05 0.03 -0.08 0.02 0.05 -0.06 0.04 0.04 0.03 -0.05 0.04 -0.07 -0.01 -0.05 -0.05 0.00 -0.04 -0.18 0.02 0.02 -0.14 -0.04 -0.02 0.22 0.07 0.00 -0.04 -0.12 0.05 -0.09 0.00 0.12 -0.07 0.17 0.06 0.04 -0.06 0.08 -0.03 -0.07 0.03 -0.10 -0.09 -0.13 -0.02 -0.03 0.04 -0.30 0.09 -0.15 -0.23 0.04 -0.10 -0.31 0.08 0.20 -0.16 0.07 0.12 0.37 -0.19 -0.13 0.35 0.05 0.07 0.11 -0.05 0.12 0.11 -0.03 -0.08 -0.22 -0.02 -0.11 0.04 0.05 -0.01 -0.08 -0.01 0.00 -0.01 -0.07 -0.21 -0.10 -0.03 0.02 -0.11 0.02 0.00 -0.02 0.00 0.02 0.15 0.00 0.05 -0.07 -0.05 -0.10 -0.34 -0.03 -0.17 0.16 0.22 -0.02 -0.11 -0.08 0.05 0.02 -0.09 -0.27 -0.10 -0.09 -0.28 -0.12 -0.16 0.09 -0.12 0.01 0.00 -0.05 0.11 0.04 0.02 -0.09 0.12 0.25 0.08 -0.12 0.26 -0.03 -0.10 -0.14 0.08 0.16 -0.18 -0.11 0.19 -0.02 0.26 0.06 -0.17 0.00 -0.13 0.06 -0.09 -0.09 0.05 0.04 -0.05 0.08 -0.04 -0.03 0.09 -0.07 -0.10 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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.052720</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8661</scalar>
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               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="46">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.825E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.733E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2038416</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2129126</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13Cl1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4754322 0.4951029 -0.8946292</array>
                  <array dataType="xsd:double"
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                        id="a24"
                        x3="2.447268"
                        y3="1.651936"
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13ClO/c10-9-2-5-1-6(9)8-4-11-3-7(5)8/h5-9H,1-4H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
