<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000085200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.7830"
                        y3="2.4044"
                        z3="-0.5656"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.6533"
                        y3="-2.8746"
                        z3="0.0818"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.8278"
                        y3="-0.2765"
                        z3="-0.1327"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.4069"
                        y3="-0.5080"
                        z3="-0.3917"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.4365"
                        y3="1.7984"
                        z3="0.7841"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6121"
                        y3="0.4147"
                        z3="0.1193"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1884"
                        y3="-0.9129"
                        z3="0.1774"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3135"
                        y3="1.4326"
                        z3="-0.1103"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0865"
                        y3="-0.2047"
                        z3="-0.2234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6628"
                        y3="1.1230"
                        z3="-0.2816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1608"
                        y3="-1.2227"
                        z3="0.0061"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0185"
                        y3="0.7381"
                        z3="0.3002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.2398"
                        y3="-0.0759"
                        z3="-0.0079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.9601"
                        y3="-1.2982"
                        z3="-0.5359"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2164"
                        y3="-0.5378"
                        z3="0.7806"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.8976"
                        y3="-1.7154"
                        z3="0.3684"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.0164"
                        y3="2.4683"
                        z3="-0.1588"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.4932"
                        y3="0.0782"
                        z3="1.0467"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.5340"
                        y3="0.8073"
                        z3="-0.5856"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.6601"
                        y3="-2.1923"
                        z3="0.0205"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.0441"
                        y3="-1.1788"
                        z3="-0.4551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.7008"
                        y3="-1.4750"
                        z3="-1.5849"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.8603"
                        y3="-1.2971"
                        z3="1.4836"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.2325"
                        y3="0.4404"
                        z3="1.2707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.2373"
                        y3="-0.7930"
                        z3="0.4834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 Cl 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01119999999986</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/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,7,8,6,11,10,9,12,2,1,5,4,3/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25ClClOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s6;s4;s1s8s9;s2s7s9;s3s5s6;s3;s13;s4;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/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-3762.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=000085200.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000085200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="25">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 11 12 13 9 15 12 7 8 12 11 16 10 17 10 11 14 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7255 1.7254 1.3681 1.4316 1.3652 1.4249 1.2382 1.3948 1.3948 1.4544 1.3949 1.0879 1.3949 1.0881 1.3949 1.395 1.5138 1.0955 1.0956 1.095 1.0935 1.0949 1.0943 1.0942 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">12 9 7 7 8 6 6 11 6 6 10 4 4 10 1 1 8 2 2 7 3 3 5 3 3 3 14 14 18 13 13 13 20 20 21 4 4 4 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 15 8 12 12 11 16 16 10 17 17 10 11 11 8 9 9 7 9 9 5 6 6 14 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">116.8676 116.9154 119.9925 120.0144 119.993 120.0076 120.759 119.2287 120.0087 120.0519 119.9392 120.0071 119.9986 119.9943 118.9042 121.0988 119.9969 118.9039 121.0962 119.9999 123.9876 111.5774 124.435 109.0111 109.3759 109.3804 109.833 109.829 109.3959 110.5917 110.961 110.6004 108.8562 106.8631 108.8546 110.9869 110.9864 108.1595 109.7146 108.4499 108.4596</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">13 13 12 12 12 15 15 9 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 17 17 4 4 11 11 4 4 10 10 3 3 3 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">12 12 13 13 13 9 9 15 15 15 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">5 6 14 18 19 10 11 23 24 25 11 16 11 16 10 17 10 17 3 5 3 5 2 9 2 9 1 9 1 9 1 8 1 8 2 7 2 7 20 21 22 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.001 -179.9458 179.9953 -59.9008 59.8936 90.0301 -90.0035 61.1349 -61.1494 179.987 0.0082 179.2135 -179.8933 -0.6881 -0.0098 179.8154 179.8918 -0.283 -30.0541 150.0014 150.0444 -29.9001 -179.9356 -0.0024 0.847 -179.2198 179.9395 0.0055 0.1141 -179.8199 0.0341 179.9666 -179.9322 0.0003 -0.0365 -179.9682 179.9299 -0.0018 59.0701 179.9772 -59.1119 -60.7514 60.1557 -178.9334 178.8946 -60.1984 60.7125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 7021 NPrTT= 34796 LenC2= 6088 LenP2D= 19602.</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= 186 RedAO= T EigKep= 3.90D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 7 out of a maximum of 123</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="69">0.00530 0.00588 0.01272 0.01359 0.01929 0.01989 0.02118 0.02146 0.02156 0.02157 0.02157 0.02158 0.02164 0.02205 0.02293 0.05412 0.05478 0.05690 0.05828 0.06065 0.10232 0.10796 0.11148 0.13527 0.14058 0.15986 0.16000 0.16000 0.16006 0.16047 0.16119 0.16169 0.18718 0.22149 0.23506 0.23862 0.24883 0.24978 0.24999 0.24999 0.25036 0.25120 0.25282 0.26663 0.28898 0.31262 0.33001 0.34178 0.34212 0.34246 0.34276 0.34324 0.34413 0.34427 0.34619 0.35048 0.35166 0.38419 0.39213 0.41381 0.42444 0.42774 0.46415 0.46473 0.46496 0.49483 0.51492 0.53155 0.88030</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.46029126D-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">0.00210311 0.00000445 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000346 0.00000195 0.00000195</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">3.42979 3.43156 2.63385 2.82996 2.62980 2.80577 2.37312 2.67800 2.67814 2.82220 2.65117 2.06321 2.64916 2.06655 2.68621 2.68543 2.88045 2.08781 2.08770 2.08494 2.08847 2.08496 2.08842 2.08841 2.07716 2.02126 2.02248 2.10106 2.12668 2.05544 2.07637 2.09346 2.11335 2.07979 2.08177 2.12162 2.12049 2.11908 2.04103 2.08241 2.06814 2.13261 2.08007 2.06769 2.13540 2.15154 1.95389 2.17775 1.86397 1.88613 1.88647 1.96789 1.96755 1.88857 1.93804 1.91388 1.93739 1.88990 1.89361 1.88971 1.92565 1.92629 1.83250 1.93187 1.92278 1.92251 0.00265 -3.13834 3.13791 -1.02364 1.01648 1.59461 -1.62648 1.07509 -1.06548 -3.13679 -0.00039 -3.14101 3.13814 -0.00247 0.00155 3.14125 -3.13710 0.00259 -0.00938 3.13282 3.12923 -0.01176 3.14115 -0.00821 -0.00143 3.13239 3.13903 0.00581 -0.00062 -3.13385 -0.08150 3.05179 3.13619 -0.01370 0.08327 -3.05062 -3.13436 0.01495 1.05411 -3.14119 -1.05396 -1.01494 1.07294 -3.12301 3.12337 -1.07193 1.01530</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">-0.00016 -0.00023 0.00004 -0.00035 0.00022 -0.00027 0.00027 0.00002 -0.00002 0.00006 0.00008 0.00002 0.00007 0.00003 0.00012 0.00012 0.00007 0.00007 0.00005 0.00003 0.00000 0.00003 0.00007 0.00006 0.00001 0.00007 0.00016 0.00005 0.00003 -0.00008 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00015 0.00011 0.00008 0.00002 -0.00010 0.00011 0.00001 -0.00012 0.00004 -0.00001 -0.00003 -0.00004 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00001 0.00008 0.00010 -0.00001 -0.00009 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00007 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">-0.00154 -0.00161 -0.00037 -0.00104 -0.00013 -0.00093 0.00010 0.00000 -0.00006 -0.00008 0.00033 0.00012 0.00029 0.00010 0.00018 0.00018 0.00023 0.00006 0.00008 0.00011 -0.00002 0.00014 0.00015 0.00014 0.00013 0.00043 0.00074 -0.00025 -0.00012 0.00037 0.00044 0.00016 -0.00060 0.00040 0.00010 -0.00051 -0.00018 -0.00043 0.00062 0.00010 0.00048 -0.00057 0.00017 0.00047 -0.00064 -0.00006 0.00006 0.00003 0.00036 0.00037 0.00046 -0.00061 -0.00040 -0.00009 -0.00001 0.00004 0.00013 0.00017 -0.00042 0.00009 0.00015 0.00039 0.00027 -0.00017 -0.00030 -0.00032 0.00100 0.00096 -0.00032 -0.00064 -0.00030 -0.00142 -0.00116 0.00031 0.00016 0.00019 -0.00019 -0.00078 -0.00044 -0.00104 -0.00035 -0.00059 -0.00010 -0.00034 0.00017 0.00012 -0.00009 -0.00013 0.00057 0.00068 0.00117 0.00128 0.00038 0.00042 0.00063 0.00067 0.00028 0.00024 0.00008 0.00004 -0.00070 -0.00081 -0.00049 -0.00060 -0.00075 -0.00052 -0.00030 -0.00108 -0.00086 -0.00063 -0.00019 0.00004 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">-0.00003 -0.00028 0.00019 -0.00060 0.00045 -0.00038 0.00024 -0.00003 -0.00010 0.00011 -0.00001 -0.00002 -0.00004 0.00001 0.00011 0.00012 0.00010 0.00016 0.00007 0.00001 -0.00003 -0.00002 0.00010 0.00005 -0.00007 0.00014 0.00042 0.00025 0.00024 -0.00050 -0.00006 -0.00007 0.00013 -0.00006 0.00000 0.00006 0.00023 -0.00056 0.00027 0.00030 -0.00012 -0.00019 0.00041 -0.00019 -0.00022 0.00015 0.00005 -0.00019 -0.00016 0.00038 -0.00018 0.00027 0.00018 -0.00049 -0.00002 -0.00049 0.00022 -0.00005 0.00032 0.00002 0.00045 0.00051 -0.00007 -0.00055 -0.00014 -0.00017 -0.00113 -0.00115 -0.00099 -0.00054 -0.00102 -0.00330 -0.00414 0.00091 0.00095 0.00093 0.00050 0.00066 0.00018 0.00034 0.00021 -0.00023 0.00052 0.00008 0.00252 0.00250 0.00221 0.00219 -0.00039 -0.00084 -0.00056 -0.00100 -0.00101 -0.00062 -0.00056 -0.00017 -0.00016 -0.00055 0.00068 0.00030 0.00081 0.00125 0.00001 0.00045 -0.00002 -0.00041 -0.00056 -0.00054 -0.00092 -0.00108 -0.00024 -0.00062 -0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">-0.00157 -0.00189 -0.00018 -0.00164 0.00031 -0.00131 0.00034 -0.00004 -0.00016 0.00003 0.00032 0.00010 0.00025 0.00011 0.00029 0.00030 0.00033 0.00021 0.00015 0.00012 -0.00005 0.00012 0.00025 0.00019 0.00006 0.00057 0.00115 0.00000 0.00012 -0.00013 0.00038 0.00009 -0.00047 0.00034 0.00010 -0.00044 0.00006 -0.00100 0.00090 0.00040 0.00036 -0.00076 0.00058 0.00028 -0.00086 0.00008 0.00010 -0.00017 0.00020 0.00075 0.00028 -0.00034 -0.00022 -0.00058 -0.00003 -0.00045 0.00035 0.00012 -0.00011 0.00012 0.00060 0.00089 0.00020 -0.00072 -0.00044 -0.00048 -0.00014 -0.00019 -0.00131 -0.00118 -0.00132 -0.00472 -0.00530 0.00122 0.00111 0.00112 0.00031 -0.00012 -0.00027 -0.00069 -0.00013 -0.00081 0.00042 -0.00026 0.00268 0.00263 0.00212 0.00206 0.00018 -0.00016 0.00061 0.00027 -0.00063 -0.00020 0.00006 0.00049 0.00012 -0.00031 0.00076 0.00033 0.00011 0.00044 -0.00048 -0.00015 -0.00077 -0.00093 -0.00086 -0.00162 -0.00178 -0.00171 -0.00043 -0.00058 -0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">3.42822 3.42968 2.63366 2.82831 2.63011 2.80446 2.37346 2.67797 2.67798 2.82223 2.65149 2.06331 2.64941 2.06666 2.68650 2.68573 2.88078 2.08802 2.08785 2.08506 2.08842 2.08508 2.08867 2.08861 2.07722 2.02183 2.02363 2.10107 2.12680 2.05531 2.07676 2.09355 2.11288 2.08014 2.08187 2.12118 2.12055 2.11809 2.04193 2.08280 2.06850 2.13185 2.08064 2.06798 2.13454 2.15161 1.95399 2.17758 1.86417 1.88688 1.88674 1.96755 1.96733 1.88799 1.93801 1.91343 1.93774 1.89003 1.89351 1.88983 1.92625 1.92718 1.83269 1.93115 1.92234 1.92202 0.00252 -3.13854 3.13660 -1.02482 1.01516 1.58989 -1.63178 1.07631 -1.06437 -3.13567 -0.00008 -3.14112 3.13787 -0.00317 0.00142 3.14044 -3.13668 0.00233 -0.00670 3.13544 3.13135 -0.00970 3.14133 -0.00837 -0.00082 3.13267 3.13840 0.00560 -0.00056 -3.13335 -0.08138 3.05148 3.13695 -0.01337 0.08337 -3.05017 -3.13484 0.01480 1.05334 3.14106 -1.05482 -1.01657 1.07116 -3.12472 3.12295 -1.07251 1.01479</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">0.000352 0.000075 0.006947 0.002104</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">-2.162137e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 11 12 13 9 15 12 7 8 12 11 16 10 17 10 11 14 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.815 1.8159 1.3938 1.4975 1.3916 1.4848 1.2558 1.4171 1.4172 1.4934 1.4029 1.0918 1.4019 1.0936 1.4215 1.4211 1.5243 1.1048 1.1048 1.1033 1.1052 1.1033 1.1051 1.1051 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">12 9 7 7 8 6 6 11 6 6 10 4 4 10 1 1 8 2 2 7 3 3 5 3 3 3 14 14 18 13 13 13 20 20 21 4 4 4 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 15 8 12 12 11 16 16 10 17 17 10 11 11 8 9 9 7 9 9 5 6 6 14 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">115.81 115.8794 120.3821 121.8495 117.7681 118.9675 119.9466 121.0859 119.1633 119.2768 121.5598 121.4951 121.4144 116.9427 119.313 118.4956 122.1897 119.1791 118.47 122.3494 123.274 111.9499 124.776 106.7978 108.0676 108.0865 112.7518 112.7324 108.2071 111.0413 109.6572 111.004 108.2835 108.4961 108.2725 110.3314 110.3682 104.9943 110.6879 110.1672 110.1515</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">13 13 12 12 12 15 15 9 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 17 17 4 4 11 11 4 4 10 10 3 3 3 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">12 12 13 13 13 9 9 15 15 15 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">5 6 14 18 19 10 11 23 24 25 11 16 11 16 10 17 10 17 3 5 3 5 2 9 2 9 1 9 1 9 1 8 1 8 2 7 2 7 20 21 22 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">0.152 -179.8139 179.7888 -58.65 58.2402 91.3644 -93.1903 61.5982 -61.0475 -179.7248 -0.0225 -179.9664 179.8022 -0.1417 0.0891 179.9804 -179.7427 0.1486 -0.5376 179.4971 179.2915 -0.6738 179.9745 -0.4703 -0.0822 179.473 179.8532 0.3326 -0.0355 -179.5561 -4.6695 174.8548 179.6905 -0.7852 4.7707 -174.7874 -179.5855 0.8563 60.3961 180.0229 -60.3875 -58.1519 61.4749 -178.9354 178.9562 -61.4171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.7830"
                                 y3="2.4044"
                                 z3="-0.5656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.6533"
                                 y3="-2.8746"
                                 z3="0.0818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.8278"
                                 y3="-0.2765"
                                 z3="-0.1327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.4069"
                                 y3="-0.5080"
                                 z3="-0.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.4365"
                                 y3="1.7984"
                                 z3="0.7841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6121"
                                 y3="0.4147"
                                 z3="0.1193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1884"
                                 y3="-0.9129"
                                 z3="0.1774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3135"
                                 y3="1.4326"
                                 z3="-0.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.0865"
                                 y3="-0.2047"
                                 z3="-0.2234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6628"
                                 y3="1.1230"
                                 z3="-0.2816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1608"
                                 y3="-1.2227"
                                 z3="0.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0185"
                                 y3="0.7381"
                                 z3="0.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.2398"
                                 y3="-0.0759"
                                 z3="-0.0079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.9601"
                                 y3="-1.2982"
                                 z3="-0.5359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.2164"
                                 y3="-0.5378"
                                 z3="0.7806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.8976"
                                 y3="-1.7154"
                                 z3="0.3684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.0164"
                                 y3="2.4683"
                                 z3="-0.1588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.4932"
                                 y3="0.0782"
                                 z3="1.0467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.5340"
                                 y3="0.8073"
                                 z3="-0.5856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.6601"
                                 y3="-2.1923"
                                 z3="0.0205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.0441"
                                 y3="-1.1788"
                                 z3="-0.4551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.7008"
                                 y3="-1.4750"
                                 z3="-1.5849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.8603"
                                 y3="-1.2971"
                                 z3="1.4836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.2325"
                                 y3="0.4404"
                                 z3="1.2707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.2373"
                                 y3="-0.7930"
                                 z3="0.4834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 Cl 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01119999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,7,8,6,11,10,9,12,2,1,5,4,3/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25ClClOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s6;s4;s1s8s9;s2s7s9;s3s5s6;s3;s13;s4;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.437204 0.000000 6.233434 5.184245 0.000000 2.983549 2.983305 6.244370 0.000000 5.425137 6.249529 2.301923 6.391190 0.000000 3.994333 3.994113 2.334649 4.155100 2.384328 0.000000 4.515058 2.692446 2.732691 3.662513 3.573959 1.394783 0.000000 2.692605 4.514858 3.576212 3.662545 2.914835 1.394838 2.415791 0.000000 2.722061 2.721980 4.915661 1.365200 5.048267 2.789900 2.416062 2.416003 0.000000 1.725540 4.014095 4.705981 2.390433 4.289072 2.416108 2.789715 1.394922 1.394882 0.000000 4.014253 1.725416 4.101645 2.390399 4.761607 2.416002 1.394869 2.789639 1.394960 2.416006 0.000000 5.155635 5.155717 1.368131 5.609497 1.238192 1.454398 2.467822 2.467603 4.244297 3.746813 3.746889 0.000000 7.468777 6.524523 1.431628 7.668509 2.718852 3.662933 4.141105 4.797770 6.331280 6.029342 5.521035 2.385727 0.000000 8.582874 6.826687 2.398571 8.405468 4.207124 4.718942 4.840080 5.953928 7.137785 7.056180 6.145314 3.674043 1.513814 0.000000 3.538846 3.538140 7.107964 1.424944 7.051165 4.965782 4.461705 4.461929 2.378118 3.226050 3.225776 6.382216 8.505434 9.301588 0.000000 5.602850 2.816554 2.459107 4.534786 3.858473 2.163536 1.087866 3.406732 3.396659 3.877456 2.147330 2.698283 3.741639 4.182789 5.263995 0.000000 2.829525 5.602889 3.929196 4.542201 2.682296 2.156263 3.402224 1.088054 3.401660 2.155139 3.877689 2.685643 4.932832 6.226467 5.275955 4.307876 0.000000 7.807292 6.886909 2.071317 8.051348 2.694079 4.004527 4.502140 5.126150 6.707133 6.383755 5.894311 2.667746 1.095509 2.148743 8.735411 4.074976 5.216085 0.000000 7.489300 7.230802 2.071439 8.051429 2.694042 4.004038 4.735557 4.910720 6.707187 6.212279 6.074682 2.667803 1.095597 2.148758 8.957974 4.527420 4.832162 1.788199 0.000000 8.767719 6.350458 2.655388 8.251258 4.631757 4.815861 4.653771 6.155786 7.037517 7.145736 5.901119 3.955190 2.157917 1.094987 9.061312 3.808527 6.581587 2.497221 3.062819 0.000000 9.527289 7.900251 3.355991 9.474988 4.838813 5.689974 5.895760 6.881669 8.192021 8.045166 7.219780 4.522216 2.161452 1.093545 10.354501 5.239518 7.051404 2.498148 2.498405 1.780122 0.000000 8.490935 6.716499 2.655827 8.251886 4.631885 4.815883 4.876824 5.980952 7.038095 6.995970 6.078922 3.955521 2.157992 1.094941 9.273100 4.282231 6.287049 3.062817 2.497061 1.758831 1.780067 0.000000 4.365879 3.053588 6.955913 2.084466 7.051320 4.979351 4.271503 4.750955 2.693242 3.715080 3.078286 6.332674 8.326315 9.048637 1.094328 4.904718 5.648408 8.477222 8.897998 8.691333 10.093052 9.096141 0.000000 3.054561 4.365201 7.234039 2.084383 6.823233 4.979612 4.750903 4.272023 2.693289 3.078788 3.714896 6.332890 8.583778 9.528401 1.094227 5.637335 4.920264 8.736086 8.968388 9.358015 10.545554 9.572202 1.789627 0.000000 4.165016 4.164060 8.105072 2.048753 8.105121 5.983861 5.435645 5.435953 3.282256 4.127146 4.126780 7.417848 9.516881 10.260661 1.093477 6.204921 6.216901 9.785649 9.959017 10.006540 11.326942 10.173928 1.775006 1.775032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7083904 0.2719553 0.2035632</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.03540 -9.99191 -9.97875 -9.97835 -9.95859 -9.95040 -9.94015 -9.93302 -9.93238 -9.89622 -9.20420 -9.20355 -7.02985 -7.02924 -7.01612 -7.01547 -7.01521 -7.01453 -1.03650 -1.00190 -0.95202 -0.85281 -0.83237 -0.78676 -0.73270 -0.70920 -0.68538 -0.65796 -0.61070 -0.57837 -0.56760 -0.52310 -0.50179 -0.48664 -0.47627 -0.45340 -0.43388 -0.42828 -0.41704 -0.41246 -0.40640 -0.39815 -0.39035 -0.37217 -0.36263 -0.36140 -0.35344 -0.34055 -0.32800 -0.31392 -0.30699 -0.29522 -0.28663 -0.28296 -0.26633 -0.24204 -0.24017 -0.23323 -0.22970</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.09049 -0.06255 -0.01949 -0.01221 0.03185 0.05797 0.07321 0.08370 0.09100 0.10726 0.11360 0.12080 0.14953 0.15812 0.15918 0.16242 0.16397 0.17384 0.17502 0.18393 0.19373 0.19914 0.20294 0.22079 0.23026 0.23960 0.24601 0.25441 0.26281 0.26840 0.27391 0.29251 0.29544 0.30728 0.31806 0.32247 0.32932 0.33437 0.34700 0.36256 0.36389 0.37797 0.39502 0.40208 0.41583 0.41949 0.43538 0.44548 0.45673 0.47222 0.48676 0.50738 0.51751 0.51880 0.53743 0.54819 0.58398 0.61991 0.63628 0.65637 0.66394 0.67582 0.69101 0.69923 0.71359 0.74262 0.75888 0.78089 0.79811 0.82905 0.85793 0.86359 0.86823 0.87783 0.89729 0.90276 0.94400 0.95610 0.96218 0.96814 0.99874 1.03452 1.04404 1.05846 1.06163 1.08318 1.08624 1.09212 1.09765 1.13177 1.16062 1.18211 1.24110 1.26472 1.31188 1.39356 1.65533 1.72133 1.73783 5.86532 5.86623 5.88651 5.89465 5.90314 5.90749 8.82916 8.89538 22.24102 22.46768 22.48933 22.51654 22.54890 22.58874 22.62156 22.65972 22.69104 22.78956 41.50279 41.54444 41.55016 217.74142 217.82041</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-100.72350 -100.72288 -18.81539 -18.79333 -18.76580 -10.03540 -9.99191 -9.97875 -9.97835 -9.95859 -9.95040 -9.94015 -9.93302 -9.93238 -9.89622 -9.20420 -9.20355 -7.02985 -7.02924 -7.01612 -7.01547 -7.01521 -7.01453 -1.03650 -1.00190 -0.95202 -0.85281 -0.83237 -0.78676 -0.73270 -0.70920 -0.68538 -0.65796 -0.61070 -0.57837 -0.56760 -0.52310 -0.50179 -0.48664 -0.47627 -0.45340 -0.43388 -0.42828 -0.41704 -0.41246 -0.40640 -0.39815 -0.39035 -0.37217 -0.36263 -0.36140 -0.35344 -0.34055 -0.32800 -0.31392 -0.30699 -0.29522 -0.28663 -0.28296 -0.26633 -0.24204 -0.24017 -0.23323 -0.22970 -0.09049 -0.06255 -0.01949 -0.01221 0.03185 0.05797 0.07321 0.08370 0.09100 0.10726 0.11360 0.12080 0.14953 0.15812 0.15918 0.16242 0.16397 0.17384 0.17502 0.18393 0.19373 0.19914 0.20294 0.22079 0.23026 0.23960 0.24601 0.25441 0.26281 0.26840 0.27391 0.29251 0.29544 0.30728 0.31806 0.32247 0.32932 0.33437 0.34700 0.36256 0.36389 0.37797 0.39502 0.40208 0.41583 0.41949 0.43538 0.44548 0.45673 0.47222 0.48676 0.50738 0.51751 0.51880 0.53743 0.54819 0.58398 0.61991 0.63628 0.65637 0.66394 0.67582 0.69101 0.69923 0.71359 0.74262 0.75888 0.78089 0.79811 0.82905 0.85793 0.86359 0.86823 0.87783 0.89729 0.90276 0.94400 0.95610 0.96218 0.96814 0.99874 1.03452 1.04404 1.05846 1.06163 1.08318 1.08624 1.09212 1.09765 1.13177 1.16062 1.18211 1.24110 1.26472 1.31188 1.39356 1.65533 1.72133 1.73783 5.86532 5.86623 5.88651 5.89465 5.90314 5.90749 8.82916 8.89538 22.24102 22.46768 22.48933 22.51654 22.54890 22.58874 22.62156 22.65972 22.69104 22.78956 41.50279 41.54444 41.55016 217.74142 217.82041</array>
                     <matrix cols="186"
                             dataType="xsd:double"
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                        <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">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">0.74382 1.22403 0.97458 1.00955 1.09182 0.92044 1.79540 1.79137 1.80179 0.22730 0.22771 0.22748 0.83667 0.78499 0.91037 0.76754 0.69019 0.94042 0.74382 1.22403 0.97457 1.00956 1.09150 0.92049 1.80252 1.78373 1.80234 0.22675 0.22835 0.22742 0.92716 0.68750 0.91747 0.90928 0.54055 0.95196 1.13230 0.85936 0.94607 0.88030 1.02162 1.19052 1.24648 0.16758 0.36526 0.44195 1.13216 0.85958 0.93218 0.88641 1.00024 1.36885 1.11721 0.16440 0.45718 0.33464 1.13250 0.85918 0.97376 0.85726 1.29256 1.07262 1.02316 0.41180 0.26204 0.34974 1.17425 0.81386 0.75767 0.41265 0.90925 0.93410 0.81401 -0.07497 -0.28918 0.20629 1.17433 0.81392 0.75087 0.54636 0.92216 0.94325 0.77129 0.08366 0.14854 0.21043 1.17433 0.81393 0.75062 0.54493 0.90228 0.96340 0.77088 0.08900 0.19722 0.20134 1.17432 0.81387 0.76958 0.20879 0.80483 0.93253 0.84184 -0.02536 -0.29094 0.15361 1.17431 0.81387 0.74269 0.67791 0.90137 0.86417 0.85169 0.07021 -0.03221 0.25953 1.17431 0.81386 0.74250 0.67653 0.95454 0.80862 0.85383 0.08416 -0.05144 0.26506 1.17449 0.81384 0.80416 0.19833 0.91369 0.81951 0.76621 0.07291 0.11896 0.15610 1.17433 0.81426 0.75004 0.57126 0.68842 0.95280 0.97958 0.01105 0.10293 0.17833 1.17418 0.81434 0.72686 0.67286 0.91897 0.88871 0.93086 0.19018 0.14963 0.21375 1.17429 0.81434 0.74808 0.67280 0.89079 0.98231 0.79041 0.15964 0.19079 0.11064 0.51062 0.20341 0.50988 0.19943 0.51762 0.25450 0.51735 0.25561 0.51265 0.26004 0.51147 0.27052 0.51232 0.25527 0.51766 0.25532 0.51760 0.25436 0.51579 0.24032</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0896 -1.4903 1.0189</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1087</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.5124 -106.0067 -102.1476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.6178 9.4215 -4.4165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0432 -8.4511 -4.5920 5.6178 9.4215 -4.4165</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.6462 12.3248 6.6472 -18.5046 -18.6139 23.5102 -25.5825 3.0802 -2.5943 5.2884</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4043.4045 -1601.0031 -221.9019 -39.8747 126.1420 -31.0742 13.7089 -2.4728 33.3013 -1087.1210 -818.7268 -313.4608 -23.6552 16.2098 -16.9706</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="2.911358"
                                 y3="2.552308"
                                 z3="0.016089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.76467"
                                 y3="-2.881155"
                                 z3="-0.386062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.877755"
                                 y3="-0.31916"
                                 z3="-0.109231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.532081"
                                 y3="-0.405837"
                                 z3="-0.344661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.506158"
                                 y3="1.974847"
                                 z3="0.089945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.611054"
                                 y3="0.448915"
                                 z3="-0.074227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.175868"
                                 y3="-0.8948"
                                 z3="-0.18964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.332089"
                                 y3="1.504734"
                                 z3="-0.009332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.177152"
                                 y3="-0.130252"
                                 z3="-0.187025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.700064"
                                 y3="1.202985"
                                 z3="-0.062651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.200636"
                                 y3="-1.161352"
                                 z3="-0.23891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.060157"
                                 y3="0.806136"
                                 z3="-0.020679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.351943"
                                 y3="-0.058858"
                                 z3="-0.068381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.041767"
                                 y3="-1.413176"
                                 z3="-0.183957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.295858"
                                 y3="-0.639182"
                                 z3="0.90701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.908638"
                                 y3="-1.702628"
                                 z3="-0.239625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.02375"
                                 y3="2.534989"
                                 z3="0.079275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.582388"
                                 y3="0.45846"
                                 z3="0.880252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.603436"
                                 y3="0.620879"
                                 z3="-0.902174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.757121"
                                 y3="-2.075292"
                                 z3="0.651421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.138027"
                                 y3="-1.275339"
                                 z3="-0.159082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.777265"
                                 y3="-1.912103"
                                 z3="-1.131803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.895809"
                                 y3="-1.519243"
                                 z3="1.44254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.262305"
                                 y3="0.25826"
                                 z3="1.551065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.327204"
                                 y3="-0.831636"
                                 z3="0.57914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 Cl 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01119999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,7,8,6,11,10,9,12,2,1,5,4,3/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25ClClOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s6;s4;s1s8s9;s2s7s9;s3s5s6;s3;s13;s4;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.567687 0.000000 6.463348 5.309668 0.000000 3.044020 3.041818 6.414744 0.000000 5.448707 6.484390 2.332428 6.505142 0.000000 4.103633 4.102521 2.393554 4.239021 2.438615 0.000000 4.632046 2.783860 2.763697 3.743261 3.707195 1.417137 0.000000 2.784006 4.629280 3.693191 3.742015 2.878629 1.417209 2.459328 0.000000 2.788627 2.788768 5.059034 1.391628 5.142134 2.849956 2.474115 2.471641 0.000000 1.814967 4.097435 4.824471 2.454410 4.279177 2.431053 2.817082 1.401874 1.421479 0.000000 4.096690 1.815905 4.166459 2.453084 4.866643 2.429465 1.402940 2.813378 1.421071 2.422929 0.000000 5.269387 5.325310 1.393771 5.731228 1.255802 1.493444 2.544067 2.492190 4.342728 3.781338 3.814631 0.000000 7.718864 6.743830 1.497550 7.896490 2.750989 3.775198 4.260646 4.938467 6.530563 6.182157 5.663542 2.450055 0.000000 8.889166 6.965874 2.425985 8.634317 4.240640 4.807353 4.893436 6.117435 7.332032 7.232654 6.247722 3.720483 1.524267 0.000000 3.591126 3.620137 7.252302 1.484752 7.332678 5.120993 4.611325 4.598644 2.438204 3.327457 3.341585 6.583957 8.721962 9.432948 0.000000 5.723830 2.925226 2.410064 4.627384 4.022997 2.178313 1.091803 3.446680 3.463702 3.908865 2.177617 2.769084 3.819378 4.143626 5.434378 0.000000 2.935839 5.722727 4.040674 4.633801 2.544843 2.172600 3.443676 1.093571 3.466755 2.183096 3.906827 2.673178 5.048079 6.390445 5.423976 4.340750 0.000000 7.828615 7.282976 2.118854 8.251790 2.689748 4.084436 4.732167 5.102757 6.868555 6.396295 6.108984 2.700778 1.104820 2.201496 8.945881 4.406911 5.072940 0.000000 7.813179 7.285835 2.119058 8.218979 2.686281 4.080954 4.733746 5.092914 6.859447 6.385746 6.107661 2.698077 1.104764 2.201215 9.168334 4.414656 5.059702 1.789935 0.000000 8.979081 6.652785 2.682276 8.514113 4.667516 4.907958 4.805083 6.257254 7.250538 7.276828 6.092852 4.003492 2.179057 1.103303 9.169742 3.967828 6.632257 2.550057 3.115544 0.000000 9.827153 8.067390 3.397961 9.710894 4.880183 5.790310 5.974369 7.043694 8.393700 8.221135 7.339982 4.580471 2.162903 1.105171 10.507483 5.247435 7.208314 2.550742 2.550058 1.789900 0.000000 8.964571 6.655232 2.681652 8.481371 4.664650 4.904099 4.805770 6.248216 7.240960 7.266543 6.090664 4.000761 2.178596 1.103314 9.386088 3.975693 6.621120 3.115430 2.549302 1.790789 1.789784 0.000000 4.425092 3.120952 7.051905 2.136834 7.417774 5.146459 4.430857 4.894126 2.745644 3.807549 3.196767 6.559111 8.511229 9.084988 1.105142 5.093723 5.801571 8.723950 9.072760 8.706793 10.163786 9.055594 0.000000 3.073087 4.454949 7.353261 2.137295 7.133977 5.140773 4.904791 4.408530 2.742219 3.172013 3.820094 6.537895 8.770885 9.610918 1.105140 5.812942 5.071481 8.872354 9.206044 9.359746 10.650982 9.675850 1.818135 0.000000 4.195761 4.221823 8.249717 2.063293 8.335299 6.109795 5.556871 5.545818 3.316892 4.208055 4.219772 7.590466 9.731513 10.413263 1.099186 6.349387 6.341666 9.997751 10.145033 10.160979 11.497537 10.305097 1.807527 1.807352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6826750 0.2605671 0.1918595</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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 7021 NPrTT= 34796 LenC2= 6043 LenP2D= 19358.</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= 186 RedAO= T EigKep= 4.59D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 178 179 179 179 179 MxSgAt= 25 MxSgA2= 25.</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">-1531.58545840995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.56244025330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023018156652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.75510060828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192660354978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.67526562236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079834985921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.86965682351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194391201149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88193561222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012278788708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88361630459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001680692376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88384547548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229170889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88385494250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009467020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88385758045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002637949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88386273687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005156420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88386294630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88386281465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000131656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88386301789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88386302999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88386303095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88386303105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.88386303108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1531.88386303</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.527587738189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.996476547309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.746837349500e+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=154626264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124620 IEndB=      124620 NGot=   402653184 MDV=   251296429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296429 LenY=   251261392</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=  17391 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">-4.28689006e-01 -5.86343218e-01 4.00881572e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027489229 0.026863778 -0.006583531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014111580 -0.036825039 0.001637652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013653426 -0.018871939 -0.007753589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011894201 -0.006144692 -0.030074893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012336088 0.023908131 0.007673379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007418403 -0.006231170 -0.002451325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265100 -0.015194687 0.000062384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572097 0.014291300 -0.000726190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010583175 -0.002210532 0.003489851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029622658 -0.008666306 0.004509054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022646350 0.021592377 0.001408722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002212658 0.001076622 0.000772713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028638363 0.001356643 0.002199874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006441384 -0.006559949 -0.003316969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014228971 -0.000951550 0.017079584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003783660 -0.001232357 -0.000861646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002359044 0.003605232 0.000754588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318474 0.005433705 0.006235927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001011037 0.008057631 -0.000022685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088822 -0.005273543 0.004132901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006107280 0.001606623 0.000916355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000256951 -0.000375143 -0.006542806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002641817 -0.005591601 0.006608334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000245537 0.007534188 0.005095076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003224985 -0.001197720 -0.004242762</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036825039</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011597262</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90357292050</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90362665673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053736233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90361475806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011898668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90362896602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014207961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90362963449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000668465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90362966412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90362967227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90362967247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90362967252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90362967252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1531.90362967</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.526459810308e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.943237508429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.721061684606e+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=154626264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124620 IEndB=      124620 NGot=   402653184 MDV=   251296429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296429 LenY=   251261392</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-100.719074 -100.718586 -18.816105 -18.799737 -18.769559 -10.040855 -10.001466 -9.988847 -9.988713 -9.965976 -9.956911 -9.951778 -9.941542 -9.940593 -9.903599 -9.197884 -9.197391 -7.023959 -7.023478 -7.009942 -7.009452 -7.009238 -7.008730 -1.017137 -0.981512 -0.939451 -0.835815 -0.805690 -0.772762 -0.723639 -0.704032 -0.686963 -0.652428 -0.606421 -0.574380 -0.564733 -0.519348 -0.494538 -0.478926 -0.463367 -0.445387 -0.425132 -0.422523 -0.411424 -0.407432 -0.401251 -0.394945 -0.392669 -0.365882 -0.362835 -0.357642 -0.349949 -0.330360 -0.327162 -0.316099 -0.312228 -0.289849 -0.283929 -0.279013 -0.266955 -0.244205 -0.239168 -0.237513 -0.237023 -0.102348 -0.067066 -0.051380 -0.015308 -0.005487 0.035374 0.045480 0.079809 0.081596 0.099134 0.107483 0.112576 0.143081 0.150776 0.151305 0.155403 0.157171 0.164579 0.169762 0.181615 0.187764 0.193346 0.200288 0.213445 0.214495 0.233998 0.240251 0.244685 0.259904 0.262781 0.274636 0.279598 0.286928 0.296190 0.307253 0.316520 0.321681 0.330978 0.334708 0.349078 0.350562 0.366151 0.388822 0.395560 0.399471 0.410833 0.421588 0.439630 0.442738 0.457823 0.480423 0.491929 0.508963 0.519668 0.525295 0.535005 0.577520 0.607055 0.613248 0.644542 0.653123 0.679755 0.688101 0.701511 0.716368 0.728906 0.750476 0.777676 0.799613 0.824541 0.832531 0.857194 0.862054 0.866658 0.884390 0.887090 0.940973 0.950379 0.963972 0.968859 0.991391 1.021056 1.056588 1.058431 1.065369 1.071996 1.078771 1.087028 1.092938 1.124647 1.162773 1.170835 1.231767 1.250370 1.316372 1.391242 1.658778 1.714235 1.744971 5.867273 5.868903 5.890693 5.900370 5.907019 5.911207 8.775662 8.850083 22.228400 22.457263 22.483187 22.507894 22.534771 22.580473 22.609625 22.634263 22.680116 22.759073 41.504205 41.536849 41.545265 217.673905 217.760556</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">137.016898 137.016896 29.115654 29.117108 29.117083 15.956119 15.955714 15.954973 15.955252 15.959739 15.958728 15.953522 15.953385 15.953440 15.956521 21.398406 21.398408 20.478980 20.478967 20.497725 20.497731 20.498327 20.498351 2.481936 2.502861 2.807364 1.885936 2.545628 2.393348 1.858744 1.728141 2.128159 1.661695 1.714958 1.761870 1.697274 1.774631 1.525598 1.676861 1.593633 1.148924 1.348787 1.704578 2.196068 1.747542 1.285852 1.575008 1.404893 1.327420 1.422048 1.504514 1.662419 1.235745 1.744870 1.911040 2.080367 1.977125 2.399305 2.427647 2.235528 2.319936 2.387666 1.860939 1.895118 1.887653 1.598990 2.792022 2.136614 2.763438 2.029237 2.269191 1.438147 1.686140 1.139177 1.376417 1.369409 1.347977 1.958586 1.363931 1.128965 1.496839 1.192822 1.500716 1.184104 1.693713 1.130122 1.535919 1.715974 2.157004 1.128358 1.774465 1.275600 1.336595 1.427099 1.265357 1.532914 1.627063 2.471780 1.685030 1.435766 1.519015 1.711138 1.622825 1.991484 2.009473 2.266966 2.150266 1.979384 2.158726 2.203693 2.131491 2.243612 2.493608 1.705923 2.067514 2.063472 1.944274 2.866934 2.127142 2.738071 2.241430 2.522881 3.037075 2.855970 3.027095 2.943746 3.145617 2.829938 2.738327 2.627995 2.736588 2.658510 2.662774 2.730167 2.582140 2.935083 2.965582 2.863945 2.899378 2.670339 2.984147 3.030411 3.082695 2.946689 2.848454 2.975338 2.462328 2.656542 2.881960 2.646245 2.684752 2.749353 3.009503 3.211275 2.856424 3.539160 3.176275 2.916783 2.956441 2.995941 5.066644 5.407775 5.405381 16.516409 16.516013 16.575420 16.563452 16.517822 16.524787 34.849374 34.892853 57.407794 57.409231 57.404498 57.392240 57.406654 57.402839 57.383574 57.389033 57.399497 57.383734 105.849160 105.841985 105.840238 561.898630 561.993697</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.526459810308D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1135.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T10:46:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl O O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.034525 0.031023 -0.251426 -0.252850 -0.234631 0.342075 -0.364811 -0.407924 0.616927 -0.323539 -0.321983 0.161793 -0.223000 -0.680336 -0.534092 0.285975 0.290687 0.227874 0.227039 0.227303 0.218007 0.232408 0.227025 0.228038 0.243893</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.04085 -10.00147 -9.98885 -9.98871 -9.96598 -9.95691 -9.95178 -9.94154 -9.94059 -9.90360 -9.19788 -9.19739 -7.02396 -7.02348 -7.00994 -7.00945 -7.00924 -7.00873 -1.01714 -0.98151 -0.93945 -0.83582 -0.80569 -0.77276 -0.72364 -0.70403 -0.68696 -0.65243 -0.60642 -0.57438 -0.56473 -0.51935 -0.49454 -0.47893 -0.46337 -0.44539 -0.42513 -0.42252 -0.41142 -0.40743 -0.40125 -0.39494 -0.39267 -0.36588 -0.36284 -0.35764 -0.34995 -0.33036 -0.32716 -0.31610 -0.31223 -0.28985 -0.28393 -0.27901 -0.26695 -0.24421 -0.23917 -0.23751 -0.23702</array>
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                           <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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="186">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">0.74384 1.22401 0.97481 1.00998 1.09197 0.92607 1.79409 1.79076 1.80240 0.22779 0.22819 0.22773 0.81527 0.77159 0.91459 0.78146 0.72056 0.96963 0.74384 1.22401 0.97480 1.00999 1.09183 0.92567 1.80181 1.78316 1.80230 0.22713 0.22885 0.22777 0.91419 0.67402 0.91293 0.92113 0.58592 0.96881 1.13240 0.85927 0.94982 0.90397 1.00084 1.15909 1.25466 0.20173 0.35766 0.46926 1.13232 0.85942 0.94214 0.90623 0.98615 1.36380 1.08304 0.19403 0.45084 0.34158 1.13253 0.85915 0.97559 0.86059 1.28021 1.07559 1.01830 0.41597 0.25064 0.38112 1.17433 0.81391 0.75400 0.47081 0.88911 0.92006 0.80511 -0.06385 -0.26133 0.23374 1.17436 0.81395 0.75169 0.56167 0.92168 0.94039 0.75799 0.06776 0.15170 0.20713 1.17436 0.81397 0.75210 0.55667 0.89914 0.96409 0.75635 0.06836 0.18593 0.20310 1.17439 0.81393 0.76722 0.27363 0.79847 0.91704 0.82663 -0.02276 -0.24976 0.17286 1.17446 0.81387 0.74095 0.71580 0.87916 0.82678 0.84044 0.03557 -0.04855 0.26548 1.17447 0.81387 0.74144 0.70901 0.93804 0.76752 0.83975 0.02579 -0.03883 0.26462 1.17459 0.81388 0.80352 0.22596 0.89755 0.82143 0.73790 0.06185 0.09563 0.17269 1.17445 0.81421 0.75145 0.60061 0.65441 0.93716 0.98020 0.02626 0.08475 0.19801 1.17421 0.81436 0.72592 0.68374 0.91306 0.87253 0.93648 0.19042 0.13369 0.22805 1.17439 0.81430 0.74966 0.69212 0.88862 0.96747 0.76396 0.16738 0.18775 0.10704 0.50584 0.19614 0.50403 0.19783 0.51270 0.25465 0.51261 0.25390 0.50862 0.26045 0.50687 0.27737 0.50852 0.25949 0.51169 0.25580 0.51151 0.25509 0.51267 0.24205</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl O O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.014762 -0.018154 -0.288725 -0.259540 -0.249699 0.264103 -0.348324 -0.374057 0.528327 -0.243963 -0.235691 0.195016 -0.221513 -0.672470 -0.512700 0.298020 0.298132 0.232652 0.233494 0.230927 0.215760 0.231985 0.232511 0.233395 0.245277</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">-6.00389631e-01 -7.39352166e-01 6.80806272e-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">-1.5260 -1.8792 1.7304</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9757</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.3732 -108.1713 -100.9281</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.6098 8.7123 -1.6415</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.1176 -10.6804 -3.4372 4.6098 8.7123 -1.6415</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-129.2327 -3.3726 18.4138 -21.1631 -32.0266 35.5992 -30.6817 2.0366 6.7454 -3.6995</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4212.3769 -1733.8129 -181.6785 -73.2312 80.2026 -40.9144 -49.7477 -56.9631 -48.8438 -1157.1362 -838.5632 -319.6312 -35.4615 -11.0954 -30.8054</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1531.9036297</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.215E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.474E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.4961194,-7.9406359,-2.5554835,3.4272972,6.4773866,-1.2204517</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10Cl2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6003896 -0.7393522 0.6808063</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="2.91135825"
                        y3="2.55230812"
                        z3="0.01608947">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000088494 -0.000130592 -0.000029077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000044704 0.000225107 0.000027181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000375532 0.000044518 0.000008764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000293435 -0.000268662 0.000239058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000068614 0.000262373 0.000006126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000075106 -0.000038507 0.000018267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037565 0.000131097 -0.000022505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000127688 -0.000098266 0.000008294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000236146 0.000194744 0.000025112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000204008 0.000331928 0.000046584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000116521 -0.000531037 -0.000070828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000049463 -0.000189890 -0.000045930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000431995 -0.000111192 0.000021847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005274 -0.000083667 -0.000033388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000148470 0.000142050 -0.000430266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009836 -0.000023681 -0.000006167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009782 0.000031023 -0.000007977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000069166 0.000073423 0.000024475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018295 0.000063295 -0.000005548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008361 -0.000010687 0.000034108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005300 0.000042948 0.000016802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011431 -0.000017790 -0.000018678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010196 -0.000039342 0.000090144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000023759 0.000000396 0.000092586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013288 0.000000410 0.000011017</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.76467049"
                        y3="-2.88115531"
                        z3="-0.38606213"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.87775497"
                        y3="-0.31915986"
                        z3="-0.10923081"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.53208119"
                        y3="-0.4058366"
                        z3="-0.34466123"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.50615839"
                        y3="1.97484654"
                        z3="0.08994464"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.61105373"
                        y3="0.44891511"
                        z3="-0.07422693"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.17586806"
                        y3="-0.89480029"
                        z3="-0.18963975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33208852"
                        y3="1.50473351"
                        z3="-0.00933171"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.17715189"
                        y3="-0.13025174"
                        z3="-0.18702543"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7000636"
                        y3="1.20298543"
                        z3="-0.06265071"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.20063629"
                        y3="-1.16135195"
                        z3="-0.23890978"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06015742"
                        y3="0.8061355"
                        z3="-0.02067861"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.35194261"
                        y3="-0.05885816"
                        z3="-0.06838067"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.04176678"
                        y3="-1.4131755"
                        z3="-0.18395671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.29585824"
                        y3="-0.63918174"
                        z3="0.90701037"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.90863764"
                        y3="-1.7026275"
                        z3="-0.23962464"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.02374961"
                        y3="2.53498864"
                        z3="0.07927481"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.58238835"
                        y3="0.45845968"
                        z3="0.88025192"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.6034362"
                        y3="0.62087862"
                        z3="-0.90217441"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.75712061"
                        y3="-2.07529155"
                        z3="0.65142124"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.13802677"
                        y3="-1.27533927"
                        z3="-0.15908162"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.77726466"
                        y3="-1.91210255"
                        z3="-1.13180291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89580905"
                        y3="-1.51924324"
                        z3="1.44254009"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.26230459"
                        y3="0.25825983"
                        z3="1.55106539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.3272037"
                        y3="-0.83163568"
                        z3="0.57914013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01119999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,7,8,6,11,10,9,12,2,1,5,4,3/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25ClClOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s6;s4;s1s8s9;s2s7s9;s3s5s6;s3;s13;s4;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000085200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10Cl2O3)]</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="2.91136"
                        y3="2.55231"
                        z3="0.01609"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.76467"
                        y3="-2.88116"
                        z3="-0.38606"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.87776"
                        y3="-0.31916"
                        z3="-0.10923"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.53208"
                        y3="-0.40584"
                        z3="-0.34466"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.50616"
                        y3="1.97485"
                        z3="0.08995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.61105"
                        y3="0.44892"
                        z3="-0.07423"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.17587"
                        y3="-0.8948"
                        z3="-0.18964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33209"
                        y3="1.50473"
                        z3="-0.00933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.17715"
                        y3="-0.13025"
                        z3="-0.18703"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.70006"
                        y3="1.20298"
                        z3="-0.06265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.20064"
                        y3="-1.16135"
                        z3="-0.23891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06016"
                        y3="0.80614"
                        z3="-0.02068"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.35194"
                        y3="-0.05886"
                        z3="-0.06838"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.04177"
                        y3="-1.41318"
                        z3="-0.18396"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.29586"
                        y3="-0.63918"
                        z3="0.90701"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.90864"
                        y3="-1.70263"
                        z3="-0.23963"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.02375"
                        y3="2.53499"
                        z3="0.07928"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.58239"
                        y3="0.45846"
                        z3="0.88025"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.60344"
                        y3="0.62088"
                        z3="-0.90217"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.75712"
                        y3="-2.07529"
                        z3="0.65142"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.13803"
                        y3="-1.27534"
                        z3="-0.15908"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.77726"
                        y3="-1.9121"
                        z3="-1.1318"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89581"
                        y3="-1.51924"
                        z3="1.44254"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.26231"
                        y3="0.25826"
                        z3="1.55107"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.3272"
                        y3="-0.83164"
                        z3="0.57914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 10 Cl 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01119999999986</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/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,7,8,6,11,10,9,12,2,1,5,4,3/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25ClClOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s6;s4;s1s8s9;s2s7s9;s3s5s6;s3;s13;s4;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/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-27029.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=000085200-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000085200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="25">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000512 0.000155 0.121262 0.033288</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">-9.683418e-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">1163.8123966956</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="2.911358"
                                 y3="2.552308"
                                 z3="0.016089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.76467"
                                 y3="-2.881155"
                                 z3="-0.386062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.877755"
                                 y3="-0.31916"
                                 z3="-0.109231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.532081"
                                 y3="-0.405837"
                                 z3="-0.344661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.506158"
                                 y3="1.974847"
                                 z3="0.089945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.611054"
                                 y3="0.448915"
                                 z3="-0.074227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.175868"
                                 y3="-0.8948"
                                 z3="-0.18964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.332089"
                                 y3="1.504734"
                                 z3="-0.009332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.177152"
                                 y3="-0.130252"
                                 z3="-0.187025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.700064"
                                 y3="1.202985"
                                 z3="-0.062651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.200636"
                                 y3="-1.161352"
                                 z3="-0.23891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.060157"
                                 y3="0.806136"
                                 z3="-0.020679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.351943"
                                 y3="-0.058858"
                                 z3="-0.068381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.041767"
                                 y3="-1.413176"
                                 z3="-0.183957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.295858"
                                 y3="-0.639182"
                                 z3="0.90701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.908638"
                                 y3="-1.702628"
                                 z3="-0.239625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.02375"
                                 y3="2.534989"
                                 z3="0.079275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.582388"
                                 y3="0.45846"
                                 z3="0.880252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.603436"
                                 y3="0.620879"
                                 z3="-0.902174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.757121"
                                 y3="-2.075292"
                                 z3="0.651421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.138027"
                                 y3="-1.275339"
                                 z3="-0.159082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.777265"
                                 y3="-1.912103"
                                 z3="-1.131803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.895809"
                                 y3="-1.519243"
                                 z3="1.44254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.262305"
                                 y3="0.25826"
                                 z3="1.551065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.327204"
                                 y3="-0.831636"
                                 z3="0.57914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 Cl 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01119999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,7,8,6,11,10,9,12,2,1,5,4,3/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25ClClOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s6;s4;s1s8s9;s2s7s9;s3s5s6;s3;s13;s4;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.567687 0.000000 6.463348 5.309667 0.000000 3.044020 3.041818 6.414744 0.000000 5.448706 6.484390 2.332429 6.505142 0.000000 4.103633 4.102520 2.393553 4.239021 2.438614 0.000000 4.632045 2.783860 2.763697 3.743261 3.707195 1.417137 0.000000 2.784005 4.629280 3.693192 3.742015 2.878630 1.417210 2.459328 0.000000 2.788627 2.788768 5.059034 1.391628 5.142134 2.849956 2.474115 2.471641 0.000000 1.814967 4.097434 4.824471 2.454409 4.279177 2.431054 2.817082 1.401874 1.421479 0.000000 4.096689 1.815905 4.166459 2.453084 4.866643 2.429465 1.402940 2.813378 1.421071 2.422929 0.000000 5.269386 5.325309 1.393772 5.731228 1.255803 1.493444 2.544067 2.492190 4.342727 3.781337 3.814630 0.000000 7.718864 6.743829 1.497550 7.896490 2.750990 3.775198 4.260646 4.938468 6.530563 6.182157 5.663542 2.450056 0.000000 8.889166 6.965873 2.425985 8.634317 4.240641 4.807353 4.893436 6.117436 7.332032 7.232655 6.247722 3.720484 1.524268 0.000000 3.591126 3.620137 7.252302 1.484751 7.332678 5.120993 4.611325 4.598644 2.438204 3.327457 3.341585 6.583956 8.721962 9.432948 0.000000 5.723831 2.925226 2.410064 4.627384 4.022998 2.178314 1.091804 3.446681 3.463702 3.908866 2.177617 2.769085 3.819379 4.143626 5.434378 0.000000 2.935839 5.722727 4.040674 4.633801 2.544842 2.172601 3.443676 1.093571 3.466756 2.183097 3.906827 2.673177 5.048079 6.390445 5.423976 4.340751 0.000000 7.828615 7.282975 2.118854 8.251789 2.689748 4.084436 4.732167 5.102757 6.868555 6.396295 6.108984 2.700778 1.104820 2.201497 8.945881 4.406911 5.072940 0.000000 7.813178 7.285835 2.119058 8.218978 2.686281 4.080954 4.733745 5.092914 6.859447 6.385747 6.107661 2.698077 1.104763 2.201215 9.168333 4.414656 5.059702 1.789934 0.000000 8.979081 6.652785 2.682277 8.514114 4.667517 4.907959 4.805083 6.257255 7.250539 7.276829 6.092852 4.003494 2.179057 1.103303 9.169742 3.967828 6.632258 2.550058 3.115544 0.000000 9.827153 8.067390 3.397961 9.710894 4.880184 5.790309 5.974369 7.043694 8.393700 8.221135 7.339982 4.580471 2.162903 1.105171 10.507483 5.247435 7.208314 2.550742 2.550058 1.789900 0.000000 8.964572 6.655231 2.681652 8.481371 4.664652 4.904099 4.805771 6.248217 7.240961 7.266543 6.090664 4.000762 2.178596 1.103314 9.386088 3.975693 6.621121 3.115431 2.549303 1.790789 1.789784 0.000000 4.425091 3.120952 7.051905 2.136834 7.417773 5.146459 4.430857 4.894126 2.745644 3.807548 3.196767 6.559110 8.511229 9.084988 1.105142 5.093724 5.801571 8.723950 9.072760 8.706794 10.163786 9.055595 0.000000 3.073087 4.454949 7.353261 2.137295 7.133977 5.140773 4.904792 4.408530 2.742218 3.172013 3.820095 6.537895 8.770886 9.610919 1.105140 5.812943 5.071482 8.872354 9.206044 9.359747 10.650983 9.675850 1.818135 0.000000 4.195762 4.221823 8.249717 2.063293 8.335300 6.109796 5.556871 5.545818 3.316893 4.208055 4.219773 7.590467 9.731514 10.413264 1.099187 6.349388 6.341667 9.997751 10.145033 10.160980 11.497537 10.305097 1.807527 1.807352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10Cl2O3</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="-2.745984"
                                 y3="-2.43914"
                                 z3="-0.146425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.321735"
                                 y3="2.943074"
                                 z3="-0.1956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.179046"
                                 y3="0.136259"
                                 z3="0.043833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.209637"
                                 y3="0.562752"
                                 z3="-0.345748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.689262"
                                 y3="-2.143551"
                                 z3="0.096728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.877103"
                                 y3="-0.51614"
                                 z3="-0.023484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.51216"
                                 y3="0.852428"
                                 z3="-0.069491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.118448"
                                 y3="-1.524552"
                                 z3="-0.045109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.874886"
                                 y3="0.209826"
                                 z3="-0.171071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.467841"
                                 y3="-1.15095"
                                 z3="-0.114453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.8476"
                                 y3="1.191137"
                                 z3="-0.137103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.30475"
                                 y3="-0.949192"
                                 z3="0.044809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.636875"
                                 y3="-0.200702"
                                 z3="0.105851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.395661"
                                 y3="1.121164"
                                 z3="0.08836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.995575"
                                 y3="0.761413"
                                 z3="0.898166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.285019"
                                 y3="1.623436"
                                 z3="-0.052999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.183496"
                                 y3="-2.574998"
                                 z3="-0.009164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.81496"
                                 y3="-0.783434"
                                 z3="1.027445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.877666"
                                 y3="-0.842664"
                                 z3="-0.76041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.120857"
                                 y3="1.747154"
                                 z3="0.954326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.48266"
                                 y3="0.926474"
                                 z3="0.132306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.182644"
                                 y3="1.687249"
                                 z3="-0.834394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.567666"
                                 y3="1.58729"
                                 z3="1.494958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.024334"
                                 y3="-0.172546"
                                 z3="1.488274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.006619"
                                 y3="1.024892"
                                 z3="0.556727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 10 Cl 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01119999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,7,8,6,11,10,9,12,2,1,5,4,3/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25ClClOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s6;s4;s1s8s9;s2s7s9;s3s5s6;s3;s13;s4;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6826750 0.2605671 0.1918595</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= 7021 NPrTT= 34796 LenC2= 6043 LenP2D= 19358.</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= 186 RedAO= T EigKep= 4.59D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 178 179 179 179 179 MxSgAt= 25 MxSgA2= 25.</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">-1531.62827177912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.40721716074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.221054618379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71969245929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312475298552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.73929335942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019600900127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.87746291837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138169558952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.89806888615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020605967781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90295414414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004885257995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90360161601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000647471867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90365709759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055481574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90365911082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002013237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367559687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016486043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367565242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367566955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367586494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367588341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367588470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367588486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367588490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.90367588489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1531.90367588</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.526459572248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.943236917904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.721061273076e+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=154626940.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      125296 IEndB=      125296 NGot=  4160749568 MDV=  4009392137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4009392137 LenY=  4009357100</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=  17391 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 4160749128 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=154509272.</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= 17391 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 1.00D-14 1.28D-09 XBig12= 3.72D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 1.00D-14 1.28D-09 XBig12= 1.32D+02 2.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 1.00D-14 1.28D-09 XBig12= 5.31D-01 9.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 1.00D-14 1.28D-09 XBig12= 5.97D-04 2.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.00D-14 1.28D-09 XBig12= 1.37D-07 5.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.00D-14 1.28D-09 XBig12= 1.73D-11 5.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.00D-14 1.28D-09 XBig12= 2.58D-15 4.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 376 with 78 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 144.51 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">205.241 -0.436 159.483 -0.655 -0.541 68.810</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">332.471 -8.133 329.340 6.895 -4.744 105.361</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">PT822S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T10:48:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-100.71909 -100.71859 -18.81610 -18.79974 -18.76956 -10.04085 -10.00147 -9.98885 -9.98872 -9.96598 -9.95691 -9.95178 -9.94155 -9.94060 -9.90360 -9.19789 -9.19740 -7.02397 -7.02348 -7.00995 -7.00946 -7.00925 -7.00874 -1.01713 -0.98151 -0.93945 -0.83582 -0.80569 -0.77277 -0.72364 -0.70403 -0.68697 -0.65243 -0.60642 -0.57438 -0.56474 -0.51935 -0.49454 -0.47893 -0.46337 -0.44539 -0.42513 -0.42253 -0.41143 -0.40744 -0.40125 -0.39495 -0.39267 -0.36589 -0.36284 -0.35765 -0.34995 -0.33036 -0.32717 -0.31610 -0.31223 -0.28985 -0.28394 -0.27902 -0.26695 -0.24421 -0.23917 -0.23752 -0.23702</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.10235 -0.06707 -0.05139 -0.01531 -0.00549 0.03538 0.04548 0.07981 0.08159 0.09914 0.10748 0.11257 0.14308 0.15078 0.15130 0.15540 0.15717 0.16459 0.16975 0.18162 0.18776 0.19335 0.20028 0.21344 0.21448 0.23397 0.24025 0.24468 0.25988 0.26279 0.27458 0.27960 0.28692 0.29619 0.30723 0.31653 0.32166 0.33097 0.33469 0.34905 0.35052 0.36612 0.38883 0.39554 0.39946 0.41084 0.42157 0.43962 0.44273 0.45783 0.48042 0.49191 0.50898 0.51965 0.52529 0.53500 0.57752 0.60706 0.61325 0.64453 0.65310 0.67974 0.68809 0.70150 0.71636 0.72889 0.75046 0.77766 0.79960 0.82454 0.83253 0.85720 0.86205 0.86664 0.88438 0.88707 0.94096 0.95037 0.96397 0.96886 0.99137 1.02108 1.05659 1.05843 1.06534 1.07200 1.07876 1.08703 1.09294 1.12462 1.16274 1.17084 1.23175 1.25037 1.31636 1.39124 1.65878 1.71423 1.74498 5.86727 5.86892 5.89068 5.90034 5.90699 5.91120 8.77564 8.85006 22.22839 22.45726 22.48318 22.50789 22.53476 22.58047 22.60962 22.63426 22.68011 22.75906 41.50421 41.53685 41.54527 217.67389 217.76055</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl O O O C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.014764 -0.018135 -0.288702 -0.259530 -0.249695 0.264133 -0.348336 -0.374071 0.528348 -0.244008 -0.235734 0.194975 -0.221450 -0.672547 -0.512663 0.298018 0.298145 0.232645 0.233486 0.230942 0.215775 0.232003 0.232510 0.233388 0.245268</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.014764 -0.018135 -0.288702 -0.259530 -0.249695 0.264133 -0.050318 -0.075925 0.528348 -0.244008 -0.235734 0.194975 0.244680 0.006173 0.198503</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">6.16929931e-01 6.66924987e-01 7.38271029e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05240961e+02 -4.36118457e-01 1.59482507e+02 -6.55091913e-01 -5.40918960e-01 6.88104420e+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">-0.0021 -0.0018 0.0010 5.0962 6.5886 8.0900 24.5477 36.6453 63.2764</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">24.4432 36.5104 63.2172 70.4360 78.0355 92.5762 142.3289 147.7080 171.5987 187.1521 203.7060 207.2326 249.9175 258.1833 284.9569 334.4110 346.1658 370.2389 402.0782 487.7451 506.2424 558.3259 564.0454 634.9127 725.0023 745.6902 753.6551 764.1282 799.7087 816.7604 885.5171 910.9849 922.5620 946.1660 1022.3649 1051.8697 1090.4731 1106.3980 1113.4099 1136.2573 1149.0188 1184.4098 1212.3724 1250.7569 1256.5675 1349.6842 1359.7516 1388.1999 1403.9697 1418.0115 1459.4405 1463.5586 1464.5803 1464.7617 1473.1671 1486.0561 1544.3485 1593.8561 1618.8434 2980.8614 2997.7182 3013.7383 3072.9879 3080.1888 3093.9890 3109.8134 3138.0095 3174.2446 3192.6581</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.8516 4.2636 3.0264 4.3938 4.9093 4.8300 1.1382 3.0859 15.6055 6.0899 3.6670 4.4430 1.3731 8.5114 6.1168 10.3375 17.6507 3.9856 6.9999 7.5756 5.1769 4.9999 5.1055 7.5077 6.7238 6.0207 10.7832 6.0148 1.1040 3.9506 7.3794 1.4180 1.4634 9.1572 2.3188 3.1544 5.1287 1.2280 2.2328 1.4672 1.3290 1.5817 2.1338 1.1311 6.5600 5.2697 1.4084 5.3049 1.2672 1.6079 1.9987 1.0818 1.0398 1.0556 1.0643 1.0694 9.5781 7.3951 11.7126 1.0303 1.0360 1.0583 1.1067 1.1059 1.0984 1.1028 1.1021 1.0930 1.0930</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0010 0.0033 0.0071 0.0128 0.0176 0.0244 0.0136 0.0397 0.2707 0.1257 0.0897 0.1124 0.0505 0.3343 0.2926 0.6811 1.2462 0.3219 0.6668 1.0618 0.7817 0.9183 0.9570 1.7831 2.0823 1.9725 3.6086 2.0692 0.4160 1.5527 3.4093 0.6933 0.7339 4.8300 1.4280 2.0564 3.5933 0.8857 1.6309 1.1160 1.0338 1.3073 1.8479 1.0425 6.1028 5.6559 1.5342 6.0232 1.4717 1.9049 2.5082 1.3653 1.3141 1.3344 1.3609 1.3914 13.4592 11.0686 18.0848 5.3937 5.4852 5.6631 6.1573 6.1821 6.1953 6.2840 6.3943 6.4884 6.5639</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">6.0735 0.9712 1.6069 0.8578 0.2202 0.1037 0.4594 2.8176 0.1718 3.4915 4.2430 1.3086 1.4512 4.7065 9.2476 9.7288 1.5779 4.3576 3.8565 9.8610 0.0139 1.5894 1.8273 27.9740 20.0555 5.2041 103.2693 12.7027 2.8100 1.4182 62.2356 9.9778 18.3433 56.8483 68.0357 26.6144 219.3523 0.0501 2.5116 6.0532 12.1591 6.1752 126.0783 0.0511 567.8962 23.8775 14.0469 43.0375 25.1806 16.9706 54.5688 5.2122 12.8193 12.6213 5.2918 11.3536 72.6373 8.1472 177.4670 56.7255 19.3563 18.4296 6.3429 25.1030 29.0488 43.0788 19.4617 4.0912 2.7792</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">-0.01 0.04 0.00 0.03 0.03 -0.01 0.01 -0.01 -0.02 0.02 0.10 -0.01 -0.02 0.00 0.07 0.00 0.02 0.02 0.01 0.02 -0.02 -0.01 0.03 0.04 0.01 0.04 0.00 0.00 0.04 0.02 0.02 0.03 -0.02 0.00 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.03 -0.06 -0.10 -0.33 -0.02 0.02 0.01 -0.03 -0.02 0.02 0.06 0.00 0.00 0.00 -0.01 -0.05 0.00 0.03 0.00 -0.08 0.02 -0.05 -0.05 0.03 -0.06 -0.07 -0.17 -0.51 0.28 -0.13 -0.52 -0.31 -0.08 -0.25 -0.02 0.01 -0.01 -0.10 -0.01 -0.01 0.09 0.00 0.00 -0.01 0.01 -0.03 -0.06 0.00 0.01 0.22 0.00 0.00 0.09 0.00 0.00 0.10 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.06 0.00 0.00 0.12 0.00 0.00 -0.02 0.01 -0.01 -0.33 -0.02 0.08 -0.10 -0.01 0.00 0.14 0.01 0.00 0.03 0.05 0.19 0.08 -0.05 -0.17 0.09 0.05 0.18 -0.45 0.01 0.00 -0.33 -0.02 -0.19 -0.44 -0.03 0.13 -0.15 -0.03 0.13 -0.02 -0.01 0.06 -0.14 0.01 0.00 0.07 0.01 0.00 0.06 0.01 0.00 -0.03 0.02 -0.01 -0.13 0.01 0.00 -0.06 0.01 0.00 0.07 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                        <array dataType="xsd:double" id="a1.30" size="3">0.000068283 -0.000030790 -0.000016967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000039004 0.000069863 -0.000026613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000110722 -0.000130724 0.000004904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000288099 0.000247846 0.000027661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000199067 0.000410642 0.000041937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000094882 -0.000512124 -0.000048784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000053603 -0.000206474 -0.000044744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000413879 -0.000096813 0.000066052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000012473 -0.000059032 -0.000038924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000155091 0.000135496 -0.000432811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000037563 -0.000058258 -0.000008815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000010790 0.000069296 0.000003977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000074604 0.000045461 0.000010777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000020107 0.000059216 -0.000006985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000003107 -0.000016123 0.000043914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000005760 0.000039794 0.000012715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000015520 -0.000021783 -0.000027134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000019928 -0.000042747 0.000111514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000015462 -0.000005727 0.000096435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000015283 0.000004208 0.000014211</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.76467"
                        y3="-2.881155"
                        z3="-0.386062"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.877755"
                        y3="-0.31916"
                        z3="-0.109231"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.532081"
                        y3="-0.405837"
                        z3="-0.344661"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.506158"
                        y3="1.974847"
                        z3="0.089945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.611054"
                        y3="0.448915"
                        z3="-0.074227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.175868"
                        y3="-0.8948"
                        z3="-0.18964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.332089"
                        y3="1.504734"
                        z3="-0.009332"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.177152"
                        y3="-0.130252"
                        z3="-0.187025"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.700064"
                        y3="1.202985"
                        z3="-0.062651"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.200636"
                        y3="-1.161352"
                        z3="-0.23891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.060157"
                        y3="0.806136"
                        z3="-0.020679"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.351943"
                        y3="-0.058858"
                        z3="-0.068381"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.041767"
                        y3="-1.413176"
                        z3="-0.183957"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.295858"
                        y3="-0.639182"
                        z3="0.90701"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.908638"
                        y3="-1.702628"
                        z3="-0.239625"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.02375"
                        y3="2.534989"
                        z3="0.079275"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.582388"
                        y3="0.45846"
                        z3="0.880252"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.603436"
                        y3="0.620879"
                        z3="-0.902174"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.757121"
                        y3="-2.075292"
                        z3="0.651421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.138027"
                        y3="-1.275339"
                        z3="-0.159082"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.777265"
                        y3="-1.912103"
                        z3="-1.131803"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.895809"
                        y3="-1.519243"
                        z3="1.44254"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.262305"
                        y3="0.25826"
                        z3="1.551065"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.327204"
                        y3="-0.831636"
                        z3="0.57914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01119999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10Cl2O3/c1-3-15-10(13)6-4-7(11)9(14-2)8(12)5-6/h4-5H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,13,7,8,6,11,10,9,12,2,1,5,4,3/E:(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25ClClOOO1C3C3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s6;s4;s1s8s9;s2s7s9;s3s5s6;s3;s13;s4;s7;s8;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
