<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227137</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.0112"
                        y3="2.4348"
                        z3="-0.5125"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.8475"
                        y3="-3.5603"
                        z3="1.2705"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4753"
                        y3="-1.1249"
                        z3="-1.5040"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.7875"
                        y3="0.0148"
                        z3="-0.2787"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.6633"
                        y3="1.0608"
                        z3="-0.7655"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2736"
                        y3="-1.3491"
                        z3="-0.2279"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5205"
                        y3="0.3228"
                        z3="0.1542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6286"
                        y3="-0.2535"
                        z3="-0.4671"/>
                  <atom elementType="C" id="a9" x3="2.9213" y3="1.1581" z3="0.0834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2614"
                        y3="-1.8798"
                        z3="1.1971"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6995"
                        y3="1.2123"
                        z3="1.2138"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9153"
                        y3="0.0596"
                        z3="-0.0288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9862"
                        y3="1.5254"
                        z3="1.6519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0941"
                        y3="0.9491"
                        z3="1.0307"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4462"
                        y3="-0.5701"
                        z3="-2.8172"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9339"
                        y3="0.8366"
                        z3="-1.8052"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1516"
                        y3="2.0317"
                        z3="-0.7886"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6714"
                        y3="-2.0008"
                        z3="-0.8699"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.2872"
                        y3="-1.4215"
                        z3="-0.6402"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6752"
                        y3="1.3962"
                        z3="1.1230"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.5016"
                        y3="0.2323"
                        z3="0.0827"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9033"
                        y3="-1.2776"
                        z3="1.8479"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2543"
                        y3="-1.8809"
                        z3="1.6243"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.1526"
                        y3="1.6658"
                        z3="1.7133"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.7831"
                        y3="-0.3862"
                        z3="-0.5072"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1255"
                        y3="2.2167"
                        z3="2.4779"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.0959"
                        y3="1.1925"
                        z3="1.3723"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6240"
                        y3="0.1449"
                        z3="-2.9196"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.3985"
                        y3="-0.0819"
                        z3="-3.0469"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.2905"
                        y3="-1.3850"
                        z3="-3.5294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C11H15Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.0297999999999</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/C11H15Cl2NO/c1-15-11-5-3-2-4-10(11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,10,5,6,7,8,1,2,4,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s7;s1s5;s2s6;s7;s8;s11;s12s13;s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;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-13387.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=000227137.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227137</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 10 8 15 5 6 7 9 16 17 10 18 19 8 11 12 20 21 22 23 13 24 14 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7813 1.7813 1.3631 1.4259 1.4485 1.4488 1.4118 1.5207 1.0975 1.0977 1.5207 1.0952 1.0966 1.395 1.395 1.3949 1.0945 1.0926 1.0946 1.094 1.3948 1.0868 1.3949 1.0866 1.3948 1.0861 1.0861 1.0944 1.0945 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 5 5 6 4 4 4 9 9 16 4 4 4 10 10 18 4 4 8 3 3 7 1 1 1 5 5 20 2 2 2 6 6 22 7 7 13 8 8 14 11 11 14 12 12 13 3 3 3 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">15 6 7 7 9 16 17 16 17 17 10 18 19 18 19 19 8 11 11 7 12 12 5 20 21 20 21 21 6 22 23 22 23 23 13 24 24 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.0096 119.2568 120.3773 120.3628 111.0246 108.6593 111.3414 109.7508 109.9234 106.0026 111.0204 110.8011 111.0434 109.7082 109.6753 104.391 120.6138 119.4 119.9861 120.9015 119.0952 120.0033 111.424 107.4217 106.3867 110.9845 112.6295 107.7185 111.4211 107.5517 106.6107 111.127 111.9426 107.9524 120.0048 120.9674 119.0267 120.0027 120.4153 119.582 120.0066 120.0044 119.9889 119.9964 120.0035 120.0001 110.8368 110.4306 108.2284 110.036 108.6016 108.6404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">15 15 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 11 11 4 4 8 8 3 3 7 7 7 7 24 24 8 8 25 25 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 8 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">7 12 28 29 30 9 16 17 9 16 17 10 18 19 10 18 19 8 11 8 11 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 3 12 3 12 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-89.9999 90.0032 59.4262 -62.7801 178.4181 -59.5891 61.202 177.583 119.7722 -119.4367 -3.0557 119.135 -118.6944 -3.1621 -60.2263 61.9442 177.4765 120.0152 -59.9962 -60.6307 119.358 179.635 -60.6972 60.1691 59.4903 179.158 -59.9756 -56.7222 62.9456 -176.1881 179.6365 -60.4373 60.3542 56.8325 176.7587 -62.4498 -57.2754 62.6509 -176.5577 -0.0126 179.9843 179.9989 -0.0043 -179.9906 -0.3672 -0.0019 179.6215 -179.9961 0.0618 0.007 -179.9351 0.0052 179.9019 -179.6254 0.2713 -0.0036 -179.9689 179.939 -0.0264 -0.0025 179.9628 -179.8992 0.0661</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 40261 LenC2= 7468 LenP2D= 24274.</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= 196 RedAO= T EigKep= 5.57D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 155</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="84">0.00064 0.00270 0.00418 0.00511 0.00713 0.01228 0.01380 0.01603 0.02052 0.02152 0.02157 0.02158 0.02160 0.02167 0.02189 0.02313 0.03412 0.04544 0.04697 0.05411 0.05593 0.05618 0.05682 0.05861 0.05870 0.09492 0.09701 0.10199 0.10704 0.12859 0.13012 0.15416 0.15837 0.15919 0.15949 0.15997 0.15999 0.16027 0.16063 0.16103 0.16181 0.16300 0.20033 0.21475 0.21958 0.22060 0.22269 0.22610 0.23272 0.23980 0.24424 0.24629 0.25852 0.26322 0.27655 0.30260 0.30413 0.33938 0.34034 0.34113 0.34162 0.34291 0.34300 0.34355 0.34390 0.34415 0.34480 0.34900 0.35207 0.35256 0.35272 0.35555 0.37349 0.39574 0.40665 0.41122 0.42239 0.43138 0.45615 0.46446 0.46834 0.49234 0.50674 0.63513</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.93559713D-08.</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">0.00272656 0.00000355 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000205 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">3.57839 3.57488 2.69096 2.79493 2.78663 2.80207 2.69043 2.91758 2.09186 2.08532 2.91140 2.08126 2.08718 2.71196 2.69622 2.66334 2.07848 2.07908 2.07907 2.07792 2.66435 2.06882 2.66757 2.06977 2.67074 2.07027 2.06839 2.09275 2.09095 2.08035 1.97507 2.04268 2.09593 2.11753 1.98556 1.90271 1.90424 1.89082 1.90915 1.86774 1.95054 1.93625 1.88581 1.88252 1.91359 1.89448 2.12741 2.11803 2.03755 2.12216 2.04570 2.11531 1.90245 1.84832 1.83298 1.97260 1.96797 1.92992 1.90352 1.84327 1.84361 1.97797 1.95359 1.93328 2.12457 2.08858 2.06971 2.10949 2.05227 2.12109 2.10323 2.08120 2.09850 2.07347 2.10147 2.10813 1.93893 1.92381 1.84538 1.91071 1.92447 1.91983 -1.32630 1.82017 1.03925 -1.08185 3.12711 -1.23965 0.87254 2.90665 1.65748 -2.51352 -0.47941 1.78045 -2.40107 -0.32634 -1.11345 0.98822 3.06294 2.68742 -0.43194 -0.70931 2.45452 -3.09840 -1.04830 1.15646 1.06596 3.11607 -0.96236 -0.96422 1.08589 -2.99254 -3.09865 -1.05086 1.15093 1.05175 3.09954 -0.98185 -1.00812 1.03967 -3.04173 -0.05160 3.08492 3.06873 -0.07793 -3.12180 -0.00769 0.04092 -3.12815 -3.09101 0.02320 0.05544 -3.11354 0.01950 3.13682 -3.09490 0.02242 0.00734 3.13250 -3.10577 0.01939 -0.04436 3.11373 3.12174 -0.00335</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">0.00000 0.00002 0.00003 0.00002 -0.00003 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">-0.00005 -0.00007 0.00018 -0.00005 -0.00004 0.00009 0.00000 0.00015 -0.00005 0.00000 0.00008 -0.00008 0.00000 0.00008 0.00001 -0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00021 -0.00019 -0.00009 0.00019 -0.00016 -0.00004 0.00016 0.00000 0.00000 0.00005 0.00005 0.00017 -0.00016 -0.00002 -0.00015 0.00012 0.00010 0.00000 -0.00010 -0.00023 0.00014 0.00009 0.00001 0.00011 0.00005 -0.00014 -0.00008 0.00008 -0.00008 0.00007 0.00003 -0.00009 -0.00004 0.00011 0.00003 -0.00002 0.00000 -0.00001 -0.00004 0.00005 0.00005 -0.00005 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00010 0.00004 -0.00012 0.00002 -0.00001 -0.00249 -0.00244 0.00059 0.00068 0.00063 -0.00056 -0.00070 -0.00057 -0.00091 -0.00105 -0.00092 0.00121 0.00132 0.00147 0.00160 0.00172 0.00187 0.00190 0.00213 0.00148 0.00171 0.00009 0.00015 0.00007 0.00025 0.00030 0.00023 0.00019 0.00024 0.00017 0.00041 0.00039 0.00044 0.00019 0.00017 0.00022 0.00014 0.00012 0.00017 0.00056 0.00051 0.00034 0.00029 -0.00045 -0.00029 -0.00022 -0.00007 -0.00022 -0.00003 -0.00017 0.00002 0.00003 -0.00001 -0.00012 -0.00016 -0.00003 0.00002 -0.00022 -0.00017 0.00010 0.00005 0.00014 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00002 0.00009 0.00002 0.00005 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00012 0.00004 0.00005 0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00002 -0.00011 0.00000 0.00000 0.00008 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00006 -0.00001 0.00010 0.00000 0.00000 -0.00004 -0.00008 -0.00006 0.00007 0.00006 0.00003 0.00003 0.00005 -0.00008 0.00002 0.00005 -0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00006 0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00066 -0.00080 0.00059 0.00056 0.00055 -0.00025 -0.00021 -0.00027 -0.00036 -0.00033 -0.00039 0.00006 0.00000 -0.00005 0.00019 0.00012 0.00007 0.00035 0.00028 0.00020 0.00014 -0.00009 -0.00013 -0.00005 -0.00014 -0.00018 -0.00010 -0.00008 -0.00013 -0.00004 -0.00010 -0.00018 -0.00004 0.00003 -0.00005 0.00009 -0.00003 -0.00011 0.00003 0.00001 0.00017 0.00008 0.00023 -0.00006 -0.00012 -0.00013 -0.00019 0.00007 0.00008 -0.00008 -0.00007 -0.00013 0.00002 -0.00008 0.00008 -0.00018 0.00001 -0.00019 0.00000 0.00029 0.00009 0.00013 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">-0.00003 0.00002 0.00021 0.00000 -0.00007 0.00013 0.00003 0.00015 -0.00004 -0.00002 0.00004 -0.00010 0.00001 0.00007 0.00003 -0.00009 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00008 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00027 -0.00030 -0.00006 0.00025 -0.00010 -0.00002 0.00014 -0.00001 0.00000 0.00001 0.00007 0.00005 -0.00016 -0.00002 -0.00007 0.00013 0.00013 0.00001 -0.00014 -0.00026 0.00014 0.00012 -0.00003 0.00005 0.00004 -0.00004 -0.00009 0.00008 -0.00012 0.00000 -0.00003 -0.00002 0.00002 0.00014 0.00005 0.00003 -0.00008 0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00000 -0.00006 0.00002 0.00005 -0.00007 0.00010 0.00003 -0.00007 0.00001 0.00000 -0.00314 -0.00324 0.00118 0.00125 0.00117 -0.00081 -0.00091 -0.00084 -0.00127 -0.00137 -0.00130 0.00127 0.00133 0.00142 0.00179 0.00185 0.00194 0.00225 0.00242 0.00168 0.00185 0.00000 0.00001 0.00002 0.00010 0.00012 0.00013 0.00010 0.00012 0.00013 0.00031 0.00021 0.00040 0.00021 0.00012 0.00031 0.00011 0.00001 0.00020 0.00058 0.00068 0.00042 0.00052 -0.00051 -0.00041 -0.00035 -0.00026 -0.00015 0.00005 -0.00025 -0.00005 -0.00010 0.00001 -0.00019 -0.00009 -0.00021 0.00003 -0.00041 -0.00017 0.00038 0.00014 0.00027 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">3.57836 3.57490 2.69117 2.79493 2.78656 2.80219 2.69046 2.91773 2.09182 2.08530 2.91144 2.08116 2.08719 2.71203 2.69625 2.66325 2.07847 2.07908 2.07907 2.07791 2.66437 2.06879 2.66761 2.06978 2.67066 2.07027 2.06839 2.09279 2.09096 2.08036 1.97480 2.04237 2.09587 2.11778 1.98546 1.90269 1.90438 1.89080 1.90915 1.86774 1.95061 1.93630 1.88565 1.88249 1.91352 1.89461 2.12754 2.11804 2.03740 2.12191 2.04584 2.11543 1.90242 1.84836 1.83302 1.97257 1.96788 1.93000 1.90340 1.84326 1.84358 1.97795 1.95361 1.93342 2.12462 2.08861 2.06964 2.10950 2.05228 2.12108 2.10329 2.08115 2.09849 2.07341 2.10149 2.10817 1.93886 1.92391 1.84540 1.91064 1.92449 1.91983 -1.32944 1.81693 1.04043 -1.08060 3.12828 -1.24046 0.87163 2.90581 1.65620 -2.51489 -0.48071 1.78172 -2.39974 -0.32492 -1.11166 0.99006 3.06488 2.68967 -0.42952 -0.70763 2.45637 -3.09841 -1.04828 1.15649 1.06606 3.11618 -0.96223 -0.96412 1.08601 -2.99241 -3.09834 -1.05064 1.15134 1.05196 3.09966 -0.98154 -1.00801 1.03969 -3.04152 -0.05103 3.08560 3.06915 -0.07741 -3.12231 -0.00811 0.04057 -3.12841 -3.09116 0.02324 0.05519 -3.11359 0.01940 3.13683 -3.09510 0.02234 0.00714 3.13254 -3.10619 0.01921 -0.04397 3.11387 3.12202 -0.00332</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">0.000033 0.000010 0.008238 0.002728</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">-7.931347e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 10 8 15 5 6 7 9 16 17 10 18 19 8 11 12 20 21 22 23 13 24 14 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8936 1.8917 1.424 1.479 1.4746 1.4828 1.4237 1.5439 1.107 1.1035 1.5406 1.1014 1.1045 1.4351 1.4268 1.4094 1.0999 1.1002 1.1002 1.0996 1.4099 1.0948 1.4116 1.0953 1.4133 1.0955 1.0945 1.1074 1.1065 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 5 5 6 4 4 4 9 9 16 4 4 4 10 10 18 4 4 8 3 3 7 1 1 1 5 5 20 2 2 2 6 6 22 7 7 13 8 8 14 11 11 14 12 12 13 3 3 3 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">15 6 7 7 9 16 17 16 17 17 10 18 19 18 19 19 8 11 11 7 12 12 5 20 21 20 21 21 6 22 23 22 23 23 13 24 24 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">113.1633 117.0367 120.0877 121.3255 113.7641 109.0172 109.1051 108.3358 109.386 107.0136 111.7577 110.9388 108.0492 107.8602 109.6409 108.5459 121.8917 121.354 116.7429 121.5911 117.2102 121.1981 109.0024 105.9007 105.0223 113.0218 112.7563 110.5763 109.0637 105.6115 105.631 113.3292 111.9322 110.7685 121.7288 119.667 118.5859 120.8648 117.5863 121.5297 120.506 119.2441 120.2351 118.801 120.4053 120.7869 111.0928 110.2262 105.7323 109.4754 110.2642 109.998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">15 15 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 11 11 4 4 8 8 3 3 7 7 7 7 24 24 8 8 25 25 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 8 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 12 28 29 30 9 16 17 9 16 17 10 18 19 10 18 19 8 11 8 11 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 3 12 3 12 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-75.9914 104.2881 59.5447 -61.9854 179.17 -71.0267 49.9928 166.5388 94.9664 -144.0141 -27.4681 102.0122 -137.571 -18.698 -63.7962 56.6206 175.4936 153.978 -24.7483 -40.6402 140.6334 -177.5255 -60.0629 66.2605 61.0748 178.5374 -55.1392 -55.2457 62.2169 -171.4597 -177.5396 -60.2096 65.9435 60.2609 177.5908 -56.2561 -57.7611 59.5688 -174.2781 -2.9567 176.7527 175.8253 -4.4653 -178.8662 -0.4408 2.3447 -179.2299 -177.1018 1.3292 3.1765 -178.3925 1.117 179.7266 -177.3248 1.2847 0.4208 179.4792 -177.9477 1.1107 -2.5415 178.4038 178.8628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.0112"
                                 y3="2.4348"
                                 z3="-0.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.8475"
                                 y3="-3.5603"
                                 z3="1.2705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.4753"
                                 y3="-1.1249"
                                 z3="-1.5040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.7875"
                                 y3="0.0148"
                                 z3="-0.2787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.6633"
                                 y3="1.0608"
                                 z3="-0.7655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2736"
                                 y3="-1.3491"
                                 z3="-0.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5205"
                                 y3="0.3228"
                                 z3="0.1542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6286"
                                 y3="-0.2535"
                                 z3="-0.4671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.9213" y3="1.1581" z3="0.0834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2614"
                                 y3="-1.8798"
                                 z3="1.1971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6995"
                                 y3="1.2123"
                                 z3="1.2138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.9153"
                                 y3="0.0596"
                                 z3="-0.0288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9862"
                                 y3="1.5254"
                                 z3="1.6519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0941"
                                 y3="0.9491"
                                 z3="1.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4462"
                                 y3="-0.5701"
                                 z3="-2.8172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.9339"
                                 y3="0.8366"
                                 z3="-1.8052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.1516"
                                 y3="2.0317"
                                 z3="-0.7886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.6714"
                                 y3="-2.0008"
                                 z3="-0.8699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.2872"
                                 y3="-1.4215"
                                 z3="-0.6402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6752"
                                 y3="1.3962"
                                 z3="1.1230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.5016"
                                 y3="0.2323"
                                 z3="0.0827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9033"
                                 y3="-1.2776"
                                 z3="1.8479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.2543"
                                 y3="-1.8809"
                                 z3="1.6243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.1526"
                                 y3="1.6658"
                                 z3="1.7133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.7831"
                                 y3="-0.3862"
                                 z3="-0.5072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.1255"
                                 y3="2.2167"
                                 z3="2.4779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.0959"
                                 y3="1.1925"
                                 z3="1.3723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6240"
                                 y3="0.1449"
                                 z3="-2.9196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.3985"
                                 y3="-0.0819"
                                 z3="-3.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.2905"
                                 y3="-1.3850"
                                 z3="-3.5294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.0297999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl2NO/c1-15-11-5-3-2-4-10(11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,10,5,6,7,8,1,2,4,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s7;s1s5;s2s6;s7;s8;s11;s12s13;s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4296888 0.3205912 0.2386339</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <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">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>
                        <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">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  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="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="196">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1201 1.7870 -0.9244</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.1561 -118.3836 -95.9670</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3584 1.7471 6.5599</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0128 -11.2147 11.2019 -4.3584 1.7471 6.5599</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-202.3568 49.8670 -30.5681 -73.3508 -9.5179 1.4557 -54.9916 15.0018 -6.7882 5.8618</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3351.6640 -2227.0835 -948.2818 -186.5978 -9.9467 -46.0695 163.0972 9.1536 154.2181 -1008.6132 -702.4687 -515.8501 82.2919 -39.4216 -20.6572</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.02213"
                                 y3="2.602392"
                                 z3="0.331106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.936543"
                                 y3="-3.769461"
                                 z3="0.540643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
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                                 x3="-1.632488"
                                 y3="-1.388912"
                                 z3="-1.242143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.781776"
                                 y3="0.09786"
                                 z3="-0.488033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.827781"
                                 y3="1.129836"
                                 z3="-0.612128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.212649"
                                 y3="-1.316095"
                                 z3="-0.605279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.50174"
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                                 z3="0.023969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.304585"
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                                 y3="1.190022"
                                 z3="0.594821">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="0.886449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.005276"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.944863"
                                 y3="1.89539"
                                 z3="1.416833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.077468"
                                 y3="1.102572"
                                 z3="1.123483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a15"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="2.114693"
                                 z3="-0.748698">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-1.893818"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="2.200514"
                                 y3="-1.332994"
                                 z3="-1.098972">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a20"
                                 x3="2.275775"
                                 y3="1.410873"
                                 z3="1.542392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="3.4074"
                                 y3="0.285452"
                                 z3="0.69173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.03147"
                                 y3="-1.51624"
                                 z3="1.448008">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
                                 x3="0.326671"
                                 y3="-2.093858"
                                 z3="1.254379">
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                                 x3="0.182467"
                                 y3="2.172514"
                                 z3="1.169595">
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                                 id="a25"
                                 x3="-3.785271"
                                 y3="-0.618697"
                                 z3="-0.036513">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-2.035666"
                                 y3="2.763567"
                                 z3="2.078818">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-4.055202"
                                 y3="1.341512"
                                 z3="1.553569">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-0.613596"
                                 y3="-0.346933"
                                 z3="-2.813425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-2.41724"
                                 y3="-0.356958"
                                 z3="-2.934058">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.485631"
                                 y3="-1.874409"
                                 z3="-3.248403">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.0297999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl2NO/c1-15-11-5-3-2-4-10(11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,10,5,6,7,8,1,2,4,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s7;s1s5;s2s6;s7;s8;s11;s12s13;s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.707763 0.000000 7.097910 4.645786 0.000000 4.176549 4.165072 2.933913 0.000000 2.805936 5.034264 4.326023 1.474619 0.000000 4.911674 2.802884 2.916455 1.482790 2.522105 0.000000 5.023295 4.892440 2.495674 1.423715 2.511269 2.533915 0.000000 6.432527 5.081192 1.423997 2.499079 3.800010 3.076665 1.435110 0.000000 1.893601 5.032449 5.438023 2.528452 1.543918 3.194487 3.422651 4.799085 0.000000 5.359590 1.891744 3.618000 2.503173 3.460655 1.540647 3.129940 3.605777 3.519891 0.000000 4.849127 5.950359 3.761324 2.485265 2.954660 3.755154 1.426776 2.436802 3.502380 4.082894 0.000000 7.422916 6.166739 2.418575 3.786201 4.964967 4.432182 2.478168 1.409381 5.851526 4.720569 2.809697 0.000000 6.106035 6.922684 4.237259 3.780766 4.351506 4.936847 2.477775 2.815693 4.855895 5.116797 1.409911 2.431536 0.000000 7.299425 7.015462 3.727149 4.301185 5.203322 5.219547 2.877783 2.453632 5.890574 5.385037 2.451180 1.411619 1.413296 0.000000 7.233008 5.489164 1.479012 3.333257 4.443403 3.439006 3.184766 2.423248 5.809270 4.568358 4.421108 3.359314 4.982059 4.567720 0.000000 2.963701 5.156376 4.681896 2.112745 1.106967 2.712791 3.346184 4.451089 2.164336 3.885160 3.981589 5.716253 5.353996 6.107887 4.520261 0.000000 2.923845 6.052334 4.626949 2.111263 1.103505 3.436495 2.612579 3.899453 2.175417 4.386379 2.664955 4.874689 3.948147 4.911621 4.614179 1.777060 0.000000 5.915777 2.944121 2.195603 2.139833 3.356094 1.101357 2.829676 2.846101 4.245101 2.151135 4.217690 4.190462 5.225511 5.224545 2.658218 3.429075 4.123562 0.000000 4.566253 2.948625 3.836083 2.105565 2.538007 1.104488 3.421763 4.088327 3.095236 2.176557 4.542439 5.471551 5.825452 6.223213 4.056251 2.313961 3.568492 1.790724 0.000000 2.436531 5.287196 5.555804 2.842299 2.218477 3.630301 3.310864 4.695995 1.099882 3.627082 3.033024 5.546529 4.250213 5.378452 6.134028 3.106210 2.569663 4.656998 3.809367 0.000000 2.424078 4.316082 5.651887 2.884602 2.215452 3.010667 3.968793 5.219531 1.100203 3.102406 4.288257 6.360236 5.635991 6.550389 6.087301 2.507309 3.107655 4.102539 2.698621 1.808528 0.000000 4.708856 2.430910 4.547276 2.813416 3.359668 2.219575 3.503410 4.285129 2.936861 1.100195 4.142009 5.327601 5.239410 5.750195 5.457782 3.868905 4.298234 3.096904 2.559153 2.938807 2.389818 0.000000 6.046785 2.430791 3.250828 2.836679 4.016141 2.201863 2.936522 3.115068 4.156969 1.099590 3.810885 4.004148 4.593513 4.671452 4.471672 4.611172 4.771750 2.488281 3.102976 4.020585 3.933011 1.810380 0.000000 3.953589 6.227313 4.668437 2.722332 2.639844 4.047450 2.186427 3.438124 2.843945 4.339960 1.094772 3.904030 2.159505 3.431338 5.222556 3.717376 2.245939 4.727184 4.637618 2.258542 3.766902 4.135606 4.269651 0.000000 8.453760 6.557406 2.584811 4.644916 5.907204 5.078294 3.450672 2.148412 6.847403 5.340907 3.904305 1.095276 3.438015 2.193022 3.470198 6.570649 5.860075 4.628662 6.121164 6.583949 7.285762 6.069915 4.555279 4.998850 0.000000 6.306930 7.799031 5.332393 4.651097 4.983623 5.865116 3.460052 3.911066 5.287026 5.965687 2.167311 3.429783 1.095538 2.181037 6.035260 6.018810 4.457868 6.246659 6.695177 4.550392 6.139384 5.937699 5.463966 2.469038 4.356083 0.000000 8.266046 7.940344 4.597908 5.395476 6.272522 6.282814 3.972226 3.444907 6.912374 6.368791 3.446067 2.180521 2.186093 1.094546 5.414859 7.184846 5.924931 6.240587 7.302255 6.331367 7.586069 6.724988 5.576029 4.335416 2.538434 2.525203 0.000000 6.330604 5.428322 2.143079 2.748154 3.603731 3.024956 2.946756 2.711571 5.055084 4.391812 4.164210 3.855486 4.969443 4.865282 1.107435 3.539641 3.764958 2.486532 3.439604 5.514661 5.371632 5.150094 4.525801 4.779726 4.224289 5.969216 5.810863 0.000000 7.802853 6.532545 2.131511 4.052604 5.061829 4.418060 3.613171 2.716549 6.476710 5.507071 4.614560 3.243172 4.922038 4.362312 1.106481 5.205165 5.007019 3.719706 5.063974 6.722219 6.890969 6.351178 5.299894 5.476922 3.214931 5.917111 5.070160 1.807701 0.000000 7.949217 5.446041 2.069385 4.080517 5.191737 3.818185 4.127382 3.328012 6.513898 4.898692 5.436699 4.224289 6.015538 5.523563 1.100873 5.112415 5.495199 2.841848 4.301261 6.920475 6.643146 5.878313 4.858770 6.219232 4.145044 7.084677 6.324854 1.811859 1.808139 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4200636 0.3297159 0.2218247</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= 189 190 190 190 190 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 40261 LenC2= 7455 LenP2D= 24155.</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= 196 RedAO= T EigKep= 6.19D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 189 189 190 190 190 MxSgAt= 30 MxSgA2= 30.</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">-1477.08804576777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.15350405277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065458284993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.28153626587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128032213109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.28918069157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007644425693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.29944578781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010265096245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.29990759767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000461809855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.29993423023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026632565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.29994039667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006166433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.30004730893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106912267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.30004743709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.30004737635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.30004768297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.30004768825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.30004768878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.30004768877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.30004768879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1477.30004769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.473065684085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.922071069881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.752827118563e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   983040000 MDV=   796533320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   796533320 LenY=   796494463</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=  19306 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">-8.34121525e-01 7.03077500e-01 -3.63688726e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025298215 0.029913236 -0.014654652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013897238 -0.038365949 0.000800708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006134785 -0.038472884 -0.006232031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001732401 0.003981403 0.000228305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002736317 -0.001231321 -0.003530907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003481003 -0.009661659 -0.010573236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022601494 -0.000174621 -0.000132010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017215991 0.009106409 0.008908839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011363356 -0.016702411 0.017184542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008684522 0.027113244 0.007775674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003765605 0.010299404 0.010203055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011460986 -0.001555601 0.000927248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000418800 0.010178679 0.007897720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012137367 0.001488568 0.003572355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001263864 0.004389005 -0.014572498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006811048 0.001098840 -0.009561832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003915149 0.001946757 0.002820223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007412717 -0.006830309 -0.002296087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005997861 0.003477685 -0.000515342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003082233 0.001438789 0.004433518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843876 -0.005976182 -0.001224668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003384283 0.003572388 0.002461836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005147701 0.001763131 -0.000378437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006725318 0.000088892 0.001081453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002855486 -0.004235203 -0.004613077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718168 0.004088747 0.005088424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006038989 0.001012450 0.002014290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005844268 0.007696402 -0.002198482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006996307 0.006155550 -0.003431760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000585810 -0.005603439 -0.001483168</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038472884</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010303133</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32381625555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32392625963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110004073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32392147691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004782716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32392758989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006112979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394251137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014921482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394286387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394274531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394302226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394303592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394303701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394303704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394303707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1477.32394304</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.471903701393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.885018220282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.734935613114e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   983040000 MDV=   796533320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   796533320 LenY=   796494463</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-100.695280 -100.687375 -18.783768 -14.036720 -9.966686 -9.962098 -9.959108 -9.957531 -9.956525 -9.948507 -9.945724 -9.913454 -9.912550 -9.911036 -9.908458 -9.173863 -9.165990 -6.999581 -6.991683 -6.986071 -6.985815 -6.978227 -6.977931 -0.958122 -0.879700 -0.782058 -0.777481 -0.765949 -0.695450 -0.693278 -0.683070 -0.644236 -0.624539 -0.583197 -0.577655 -0.550750 -0.528467 -0.489794 -0.462617 -0.454484 -0.438162 -0.428447 -0.425247 -0.414104 -0.406158 -0.400468 -0.389257 -0.388524 -0.373673 -0.365125 -0.353564 -0.350190 -0.339466 -0.331799 -0.329577 -0.320593 -0.296541 -0.270277 -0.260716 -0.257736 -0.254840 -0.252281 -0.233507 -0.217889 -0.182043 -0.046479 -0.043579 -0.034594 -0.024559 0.037884 0.052835 0.068110 0.085780 0.090451 0.097217 0.104554 0.105557 0.116950 0.127293 0.134596 0.136209 0.142444 0.147367 0.159435 0.162360 0.165983 0.172676 0.174860 0.178839 0.195820 0.200833 0.213608 0.218823 0.237780 0.245889 0.249206 0.257172 0.265001 0.272576 0.278447 0.293340 0.300719 0.303023 0.310436 0.328104 0.343137 0.353881 0.359004 0.364206 0.372028 0.379721 0.383572 0.390936 0.393583 0.402845 0.407182 0.431839 0.438094 0.448951 0.452035 0.465908 0.479857 0.506439 0.530274 0.537228 0.544436 0.593932 0.608410 0.615163 0.628026 0.634894 0.642912 0.658602 0.682841 0.699977 0.704943 0.717228 0.725926 0.764142 0.799008 0.818484 0.852766 0.864470 0.876186 0.882255 0.895590 0.916512 0.920941 0.942090 0.950169 0.976253 0.989985 1.015051 1.017140 1.044910 1.073334 1.081348 1.086828 1.099957 1.107402 1.124972 1.135252 1.145844 1.172934 1.194657 1.235762 1.253113 1.308581 1.341630 1.409976 1.462303 1.556226 1.746474 5.898400 5.899944 5.906927 5.908252 5.918296 5.926678 8.657166 8.688046 22.292010 22.477116 22.491353 22.520941 22.551488 22.568151 22.590407 22.625484 22.651943 22.670082 22.771263 31.550498 41.556371 217.530148 217.566151</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">137.017143 137.017144 29.117585 22.047777 15.957568 15.956017 15.956349 15.957478 15.958240 15.958470 15.957905 15.954443 15.955691 15.954415 15.956031 21.398460 21.398417 20.479933 20.479903 20.497481 20.497823 20.497392 20.497810 2.482928 1.813215 1.947229 2.061205 2.289160 1.904964 1.881741 1.787163 1.925083 1.753050 1.653167 1.636810 1.454679 1.509183 1.212617 1.422162 1.279844 1.196143 1.306833 1.208455 1.251542 1.310366 1.394831 1.257545 1.246642 1.490399 1.781694 1.415593 1.400543 1.303946 1.361571 1.349810 1.430527 1.810454 1.944210 2.284906 2.100321 2.028070 2.292869 1.780289 1.820080 1.700535 1.962999 1.680500 1.892351 2.509591 1.914362 1.109912 1.078061 1.513283 1.708555 1.482815 1.346651 1.217152 1.411584 1.367780 1.236392 1.167805 1.263416 1.338551 1.255380 1.810555 1.269103 1.389080 1.421146 1.581308 1.315477 1.396858 1.318577 1.343206 1.411371 1.177645 1.244911 1.341545 1.677209 1.496111 1.619161 1.617169 1.629301 2.054588 1.509364 1.576281 1.550584 1.778654 1.831274 1.887285 1.835844 1.983011 2.202429 2.255006 2.379551 1.935512 1.885614 1.943808 1.759158 2.492567 1.827536 2.241586 1.844254 2.141044 1.915756 1.890030 2.266389 2.456344 2.990605 2.842686 2.011444 2.808940 2.414861 2.137601 2.904431 3.017245 3.193791 3.154252 3.153134 2.786657 2.567070 2.610005 2.892713 2.864254 2.889837 2.993648 3.027520 2.984378 3.020914 3.088473 2.812644 2.957344 2.846228 2.969375 3.014568 2.788638 2.780201 2.754456 2.735282 2.706449 2.897841 2.669787 2.851360 2.762925 2.704963 2.710969 2.689216 2.826673 2.839101 2.867995 2.849020 2.940907 4.139478 5.407565 16.522774 16.529168 16.520887 16.529607 16.560753 16.563663 34.759793 34.777336 57.407817 57.407995 57.406852 57.393525 57.407000 57.391683 57.392084 57.385258 57.395987 57.397928 57.382241 80.069951 105.841069 561.711680 561.749019</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.471903701393D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3264.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 06:53:10 2018</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.016763 -0.015653 -0.280786 -0.217213 -0.390045 -0.366218 0.296249 0.222265 -0.632878 -0.641356 -0.340235 -0.356650 -0.246645 -0.221371 -0.532544 0.240596 0.252375 0.284474 0.226582 0.268227 0.270939 0.263226 0.288586 0.242120 0.251638 0.233718 0.234639 0.223458 0.221893 0.237372</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="60">-9.96210 -9.95911 -9.95753 -9.95652 -9.94851 -9.94572 -9.91345 -9.91255 -9.91104 -9.90846 -9.17386 -9.16599 -6.99958 -6.99168 -6.98607 -6.98582 -6.97823 -6.97793 -0.95812 -0.87970 -0.78206 -0.77748 -0.76595 -0.69545 -0.69328 -0.68307 -0.64424 -0.62454 -0.58320 -0.57765 -0.55075 -0.52847 -0.48979 -0.46262 -0.45448 -0.43816 -0.42845 -0.42525 -0.41410 -0.40616 -0.40047 -0.38926 -0.38852 -0.37367 -0.36512 -0.35356 -0.35019 -0.33947 -0.33180 -0.32958 -0.32059 -0.29654 -0.27028 -0.26072 -0.25774 -0.25484 -0.25228 -0.23351 -0.21789 -0.18204</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.04648 -0.04358 -0.03459 -0.02456 0.03788 0.05284 0.06811 0.08578 0.09045 0.09722 0.10455 0.10556 0.11695 0.12729 0.13460 0.13621 0.14244 0.14737 0.15944 0.16236 0.16598 0.17268 0.17486 0.17884 0.19582 0.20083 0.21361 0.21882 0.23778 0.24589 0.24921 0.25717 0.26500 0.27258 0.27845 0.29334 0.30072 0.30302 0.31044 0.32810 0.34314 0.35388 0.35900 0.36421 0.37203 0.37972 0.38357 0.39094 0.39358 0.40285 0.40718 0.43184 0.43809 0.44895 0.45203 0.46591 0.47986 0.50644 0.53027 0.53723 0.54444 0.59393 0.60841 0.61516 0.62803 0.63489 0.64291 0.65860 0.68284 0.69998 0.70494 0.71723 0.72593 0.76414 0.79901 0.81848 0.85277 0.86447 0.87619 0.88226 0.89559 0.91651 0.92094 0.94209 0.95017 0.97625 0.98999 1.01505 1.01714 1.04491 1.07333 1.08135 1.08683 1.09996 1.10740 1.12497 1.13525 1.14584 1.17293 1.19466 1.23576 1.25311 1.30858 1.34163 1.40998 1.46230 1.55623 1.74647 5.89840 5.89994 5.90693 5.90825 5.91830 5.92668 8.65717 8.68805 22.29201 22.47712 22.49135 22.52094 22.55149 22.56815 22.59041 22.62548 22.65194 22.67008 22.77126 31.55050 41.55637 217.53015 217.56615</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               delimiter="|"
                               dictRef="x:label"
                               size="196">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">0.74383 1.22404 0.97404 1.01222 1.08168 0.92939 1.79401 1.79108 1.80224 0.22845 0.22869 0.22780 0.80714 0.76987 0.91191 0.81248 0.74648 0.97437 0.74383 1.22404 0.97399 1.01225 1.08140 0.92852 1.80066 1.78448 1.80226 0.22793 0.22919 0.22782 0.89192 0.68599 0.91180 0.93334 0.62260 0.98009 1.13234 0.85941 0.93996 0.92167 1.36780 1.10945 0.94686 0.48793 0.37797 0.16652 1.15912 0.83117 0.80266 0.75127 0.94223 0.92350 1.21437 0.08761 0.06319 0.42646 1.17434 0.81421 0.73423 0.63306 0.85113 0.88106 0.90071 0.10813 0.18108 0.12909 1.17432 0.81422 0.73331 0.64115 0.95848 0.78557 0.89464 0.17527 0.06997 0.10354 1.17437 0.81403 0.75963 0.33428 0.83525 0.89856 0.84134 -0.07457 0.03110 0.06372 1.17441 0.81393 0.76309 0.34518 0.93354 0.78655 0.81915 -0.00571 0.07665 0.10788 1.17450 0.81406 0.73772 0.77220 0.83062 0.81066 0.93408 0.16244 0.17582 0.17774 1.17450 0.81404 0.73663 0.78184 0.94930 0.70512 0.92147 0.27315 0.09406 0.14085 1.17434 0.81406 0.74873 0.53774 0.93145 0.87556 0.82161 0.09077 0.15672 0.18965 1.17439 0.81405 0.75266 0.55116 0.91537 0.87166 0.82924 0.13508 0.14360 0.14790 1.17440 0.81411 0.75269 0.54775 0.90403 0.87746 0.82538 -0.00961 0.16307 0.20818 1.17439 0.81418 0.75203 0.52913 0.92697 0.85708 0.82914 0.11395 0.07376 0.16610 1.17438 0.81429 0.74627 0.69279 0.96680 0.95491 0.70231 0.20220 0.20617 0.07068 0.51262 0.23506 0.51159 0.23207 0.50909 0.20029 0.51381 0.25940 0.51178 0.21109 0.51241 0.21677 0.51340 0.22481 0.50972 0.19813 0.51797 0.24979 0.51135 0.23899 0.51585 0.25683 0.51527 0.25289 0.51174 0.25761 0.51247 0.26058 0.51360 0.24828</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.059719 -0.062128 -0.309909 -0.201584 -0.407030 -0.350458 0.322280 0.185323 -0.589838 -0.590966 -0.340619 -0.335098 -0.257463 -0.236732 -0.530804 0.252325 0.256338 0.290626 0.226788 0.277129 0.270814 0.261794 0.292154 0.232243 0.249661 0.227320 0.231832 0.230650 0.226950 0.238121</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">-6.30083229e-01 6.52135273e-01 -4.46860922e-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">-1.6015 1.6576 -1.1358</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5695</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.0129 -119.7351 -96.7396</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8114 -0.5724 4.3057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5170 -11.2392 11.7563 -3.8114 -0.5724 4.3057</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-201.6245 57.8803 -33.8028 -80.8573 -12.1495 -6.0235 -50.8364 5.1577 -5.4514 -6.6670</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3428.6076 -2613.9221 -741.5295 -189.3473 -145.2103 -51.4029 -82.1731 -61.2144 -93.3098 -1093.0419 -665.2988 -517.9239 -28.8796 -72.9544 -25.2197</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">-1477.323943</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.597E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.059E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.384403,-8.3560888,8.7404918,-2.8336727,-0.4255312,3.2011797</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6300832 0.6521353 -0.4468609</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.02212975"
                        y3="2.60239185"
                        z3="0.33110563">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000112 0.000001124 0.000005156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006642 -0.000019852 -0.000010245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000050787 -0.000041374 0.000005084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000035568 0.000053075 -0.000054497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000042900 -0.000030150 -0.000017688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002818 -0.000053501 -0.000014495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009830 0.000019363 0.000044616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000061985 0.000029218 0.000024662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017800 -0.000006809 0.000040819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015498 0.000036291 0.000020430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007567 -0.000019421 -0.000014447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018886 -0.000016860 -0.000032008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000033441 -0.000012913 0.000006120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022959 0.000028831 0.000008540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012939 0.000018829 -0.000033847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007573 0.000003110 0.000008906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002370 -0.000003340 0.000009172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003119 0.000020346 0.000004938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005843 0.000010400 0.000002676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000606 0.000003718 0.000003122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001980 0.000001982 -0.000004058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005632 -0.000013498 -0.000004718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000008 -0.000007436 -0.000007006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002253 -0.000007181 0.000005476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001802 0.000002429 0.000000514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001605 -0.000006196 0.000003830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003326 -0.000003966 -0.000003442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003205 0.000000408 0.000004586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005151 0.000008154 -0.000001246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002829 0.000005220 -0.000000949</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.93654271"
                        y3="-3.76946058"
                        z3="0.54064311"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.63248839"
                        y3="-1.38891163"
                        z3="-1.24214335"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.78177602"
                        y3="0.09785952"
                        z3="-0.48803269"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.8277811"
                        y3="1.12983597"
                        z3="-0.61212818"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.21264946"
                        y3="-1.31609541"
                        z3="-0.60527905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5017403"
                        y3="0.44050282"
                        z3="0.02396931"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.67897432"
                        y3="-0.30458483"
                        z3="-0.32027541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.78868375"
                        y3="1.19002156"
                        z3="0.59482122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.31031914"
                        y3="-1.99943764"
                        z3="0.77207203"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.68157207"
                        y3="1.56276841"
                        z3="0.88644862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93112094"
                        y3="0.00527567"
                        z3="0.24758878"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.94486347"
                        y3="1.89538954"
                        z3="1.41683262"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.07746774"
                        y3="1.10257204"
                        z3="1.12348279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.52758151"
                        y3="-0.95076796"
                        z3="-2.65086691"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.42467469"
                        y3="0.93073653"
                        z3="-1.52287089"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.34910829"
                        y3="2.11469331"
                        z3="-0.74869774"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.50415157"
                        y3="-1.89381806"
                        z3="-1.21949021"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.2005137"
                        y3="-1.33299413"
                        z3="-1.09897203"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.27577524"
                        y3="1.41087349"
                        z3="1.54239204"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.40739973"
                        y3="0.28545155"
                        z3="0.69173017"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.03147022"
                        y3="-1.51624016"
                        z3="1.4480081"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.32667134"
                        y3="-2.0938585"
                        z3="1.25437888"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18246718"
                        y3="2.17251405"
                        z3="1.16959549"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.78527084"
                        y3="-0.61869747"
                        z3="-0.03651331"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.03566648"
                        y3="2.76356732"
                        z3="2.07881819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.05520155"
                        y3="1.34151235"
                        z3="1.55356896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.61359608"
                        y3="-0.34693286"
                        z3="-2.81342475"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.41723955"
                        y3="-0.35695775"
                        z3="-2.93405825"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.48563064"
                        y3="-1.87440901"
                        z3="-3.24840317"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.0297999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15Cl2NO/c1-15-11-5-3-2-4-10(11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,10,5,6,7,8,1,2,4,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s7;s1s5;s2s6;s7;s8;s11;s12s13;s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227137</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15Cl2NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.02213"
                        y3="2.60239"
                        z3="0.33111"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.93654"
                        y3="-3.76946"
                        z3="0.54064"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.63249"
                        y3="-1.38891"
                        z3="-1.24214"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.78178"
                        y3="0.09786"
                        z3="-0.48803"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.82778"
                        y3="1.12984"
                        z3="-0.61213"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.21265"
                        y3="-1.3161"
                        z3="-0.60528"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.50174"
                        y3="0.4405"
                        z3="0.02397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.67897"
                        y3="-0.30459"
                        z3="-0.32028"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.78868"
                        y3="1.19002"
                        z3="0.59482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.31032"
                        y3="-1.99944"
                        z3="0.77207"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.68157"
                        y3="1.56277"
                        z3="0.88645"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93112"
                        y3="0.00528"
                        z3="0.24759"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.94486"
                        y3="1.89539"
                        z3="1.41683"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.07747"
                        y3="1.10257"
                        z3="1.12348"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.52758"
                        y3="-0.95077"
                        z3="-2.65087"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.42468"
                        y3="0.93074"
                        z3="-1.52287"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.34911"
                        y3="2.11469"
                        z3="-0.7487"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.50415"
                        y3="-1.89382"
                        z3="-1.21949"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.20051"
                        y3="-1.33299"
                        z3="-1.09897"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.27578"
                        y3="1.41087"
                        z3="1.54239"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.4074"
                        y3="0.28545"
                        z3="0.69173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.03147"
                        y3="-1.51624"
                        z3="1.44801"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.32667"
                        y3="-2.09386"
                        z3="1.25438"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18247"
                        y3="2.17251"
                        z3="1.1696"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.78527"
                        y3="-0.6187"
                        z3="-0.03651"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.03567"
                        y3="2.76357"
                        z3="2.07882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.0552"
                        y3="1.34151"
                        z3="1.55357"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6136"
                        y3="-0.34693"
                        z3="-2.81343"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.41724"
                        y3="-0.35696"
                        z3="-2.93406"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.48563"
                        y3="-1.87441"
                        z3="-3.2484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C11H15Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.0297999999999</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/C11H15Cl2NO/c1-15-11-5-3-2-4-10(11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,10,5,6,7,8,1,2,4,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s7;s1s5;s2s6;s7;s8;s11;s12s13;s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;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-14222.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=000227137-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227137</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000252 0.000064 0.024431 0.006899</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.356016e-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">1200.8549186752</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.02213"
                                 y3="2.602392"
                                 z3="0.331106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.936543"
                                 y3="-3.769461"
                                 z3="0.540643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.632488"
                                 y3="-1.388912"
                                 z3="-1.242143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.781776"
                                 y3="0.09786"
                                 z3="-0.488033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.827781"
                                 y3="1.129836"
                                 z3="-0.612128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.212649"
                                 y3="-1.316095"
                                 z3="-0.605279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.50174"
                                 y3="0.440503"
                                 z3="0.023969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.678974"
                                 y3="-0.304585"
                                 z3="-0.320275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.788684"
                                 y3="1.190022"
                                 z3="0.594821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.310319"
                                 y3="-1.999438"
                                 z3="0.772072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.681572"
                                 y3="1.562768"
                                 z3="0.886449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.931121"
                                 y3="0.005276"
                                 z3="0.247589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.944863"
                                 y3="1.89539"
                                 z3="1.416833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.077468"
                                 y3="1.102572"
                                 z3="1.123483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.527582"
                                 y3="-0.950768"
                                 z3="-2.650867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.424675"
                                 y3="0.930737"
                                 z3="-1.522871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.349108"
                                 y3="2.114693"
                                 z3="-0.748698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.504152"
                                 y3="-1.893818"
                                 z3="-1.21949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.200514"
                                 y3="-1.332994"
                                 z3="-1.098972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.275775"
                                 y3="1.410873"
                                 z3="1.542392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.4074"
                                 y3="0.285452"
                                 z3="0.69173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.03147"
                                 y3="-1.51624"
                                 z3="1.448008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.326671"
                                 y3="-2.093858"
                                 z3="1.254379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.182467"
                                 y3="2.172514"
                                 z3="1.169595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.785271"
                                 y3="-0.618697"
                                 z3="-0.036513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.035666"
                                 y3="2.763567"
                                 z3="2.078818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.055202"
                                 y3="1.341512"
                                 z3="1.553569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.613596"
                                 y3="-0.346933"
                                 z3="-2.813425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.41724"
                                 y3="-0.356958"
                                 z3="-2.934058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.485631"
                                 y3="-1.874409"
                                 z3="-3.248403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.0297999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl2NO/c1-15-11-5-3-2-4-10(11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,10,5,6,7,8,1,2,4,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s7;s1s5;s2s6;s7;s8;s11;s12s13;s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.707763 0.000000 7.097910 4.645785 0.000000 4.176549 4.165073 2.933913 0.000000 2.805936 5.034265 4.326023 1.474619 0.000000 4.911674 2.802885 2.916454 1.482790 2.522105 0.000000 5.023295 4.892440 2.495674 1.423715 2.511268 2.533914 0.000000 6.432527 5.081192 1.423997 2.499079 3.800010 3.076664 1.435110 0.000000 1.893601 5.032450 5.438023 2.528452 1.543918 3.194487 3.422651 4.799085 0.000000 5.359590 1.891745 3.617999 2.503174 3.460655 1.540647 3.129941 3.605776 3.519891 0.000000 4.849127 5.950359 3.761324 2.485265 2.954660 3.755153 1.426776 2.436801 3.502380 4.082894 0.000000 7.422916 6.166739 2.418576 3.786201 4.964967 4.432182 2.478169 1.409381 5.851527 4.720569 2.809696 0.000000 6.106035 6.922684 4.237260 3.780766 4.351505 4.936847 2.477775 2.815694 4.855895 5.116797 1.409911 2.431536 0.000000 7.299426 7.015463 3.727150 4.301185 5.203322 5.219547 2.877784 2.453633 5.890575 5.385038 2.451180 1.411618 1.413297 0.000000 7.233009 5.489165 1.479013 3.333258 4.443403 3.439006 3.184766 2.423248 5.809271 4.568359 4.421109 3.359314 4.982060 4.567720 0.000000 2.963701 5.156377 4.681896 2.112745 1.106967 2.712791 3.346184 4.451089 2.164336 3.885161 3.981590 5.716254 5.353996 6.107888 4.520262 0.000000 2.923846 6.052334 4.626948 2.111262 1.103505 3.436495 2.612578 3.899453 2.175417 4.386379 2.664956 4.874689 3.948147 4.911621 4.614179 1.777059 0.000000 5.915777 2.944121 2.195603 2.139833 3.356094 1.101357 2.829676 2.846101 4.245101 2.151135 4.217690 4.190463 5.225512 5.224546 2.658219 3.429076 4.123561 0.000000 4.566253 2.948625 3.836083 2.105566 2.538007 1.104489 3.421763 4.088327 3.095236 2.176557 4.542439 5.471551 5.825452 6.223213 4.056251 2.313961 3.568491 1.790724 0.000000 2.436532 5.287196 5.555803 2.842299 2.218476 3.630301 3.310863 4.695994 1.099883 3.627081 3.033024 5.546529 4.250213 5.378452 6.134028 3.106210 2.569663 4.656997 3.809367 0.000000 2.424078 4.316082 5.651887 2.884603 2.215452 3.010667 3.968793 5.219530 1.100203 3.102406 4.288256 6.360236 5.635991 6.550390 6.087302 2.507309 3.107655 4.102539 2.698621 1.808528 0.000000 4.708856 2.430911 4.547275 2.813416 3.359668 2.219575 3.503410 4.285129 2.936861 1.100195 4.142009 5.327600 5.239410 5.750195 5.457782 3.868905 4.298233 3.096903 2.559153 2.938807 2.389819 0.000000 6.046785 2.430793 3.250827 2.836679 4.016140 2.201863 2.936522 3.115067 4.156969 1.099590 3.810884 4.004148 4.593513 4.671452 4.471673 4.611173 4.771750 2.488281 3.102976 4.020584 3.933012 1.810380 0.000000 3.953590 6.227313 4.668436 2.722332 2.639843 4.047449 2.186426 3.438124 2.843945 4.339961 1.094772 3.904029 2.159504 3.431338 5.222556 3.717375 2.245939 4.727184 4.637618 2.258542 3.766902 4.135605 4.269650 0.000000 8.453761 6.557406 2.584811 4.644916 5.907203 5.078293 3.450672 2.148412 6.847403 5.340907 3.904305 1.095276 3.438015 2.193021 3.470198 6.570650 5.860075 4.628663 6.121165 6.583948 7.285763 6.069914 4.555279 4.998850 0.000000 6.306930 7.799031 5.332393 4.651096 4.983622 5.865115 3.460052 3.911065 5.287026 5.965687 2.167310 3.429783 1.095537 2.181037 6.035259 6.018810 4.457867 6.246659 6.695176 4.550391 6.139384 5.937699 5.463965 2.469037 4.356082 0.000000 8.266047 7.940345 4.597909 5.395476 6.272523 6.282814 3.972227 3.444907 6.912375 6.368791 3.446068 2.180520 2.186094 1.094546 5.414858 7.184847 5.924931 6.240587 7.302256 6.331367 7.586070 6.724988 5.576028 4.335417 2.538433 2.525203 0.000000 6.330604 5.428322 2.143079 2.748154 3.603731 3.024955 2.946756 2.711572 5.055085 4.391812 4.164210 3.855487 4.969443 4.865283 1.107435 3.539641 3.764958 2.486532 3.439605 5.514661 5.371632 5.150094 4.525801 4.779726 4.224289 5.969216 5.810864 0.000000 7.802854 6.532545 2.131511 4.052604 5.061830 4.418059 3.613171 2.716550 6.476710 5.507071 4.614560 3.243172 4.922039 4.362312 1.106480 5.205166 5.007018 3.719706 5.063975 6.722218 6.890969 6.351178 5.299894 5.476922 3.214931 5.917111 5.070159 1.807701 0.000000 7.949218 5.446041 2.069385 4.080517 5.191737 3.818185 4.127381 3.328012 6.513899 4.898692 5.436699 4.224289 6.015539 5.523563 1.100873 5.112416 5.495198 2.841848 4.301261 6.920475 6.643147 5.878313 4.858770 6.219232 4.145045 7.084677 6.324854 1.811859 1.808139 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15Cl2NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.16618"
                                 y3="-1.568291"
                                 z3="0.310787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.412754"
                                 y3="3.858135"
                                 z3="-0.897425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.515931"
                                 y3="0.745506"
                                 z3="0.92402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.284958"
                                 y3="-0.044606"
                                 z3="0.551751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.558669"
                                 y3="-0.707351"
                                 z3="0.887802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.286824"
                                 y3="1.4376"
                                 z3="0.510166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.788067"
                                 y3="-0.799258"
                                 z3="-0.001495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.156938"
                                 y3="-0.397378"
                                 z3="0.154145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.622055"
                                 y3="-0.613537"
                                 z3="-0.227587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3367"
                                 y3="1.9683"
                                 z3="-0.935331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.552019"
                                 y3="-2.010726"
                                 z3="-0.717259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.203219"
                                 y3="-1.117699"
                                 z3="-0.456419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.606584"
                                 y3="-2.751922"
                                 z3="-1.288548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.94079"
                                 y3="-2.297105"
                                 z3="-1.18635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.444721"
                                 y3="0.510295"
                                 z3="2.382473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.974089"
                                 y3="-0.246663"
                                 z3="1.804627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.363555"
                                 y3="-1.768457"
                                 z3="1.11955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.6171"
                                 y3="1.845917"
                                 z3="0.988901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.171164"
                                 y3="1.794463"
                                 z3="1.06738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.296807"
                                 y3="-1.074358"
                                 z3="-1.171832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.968987"
                                 y3="0.416319"
                                 z3="-0.399285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.232835"
                                 y3="1.646921"
                                 z3="-1.486772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.576059"
                                 y3="1.7197"
                                 z3="-1.495838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.473589"
                                 y3="-2.368724"
                                 z3="-0.853235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.223488"
                                 y3="-0.743192"
                                 z3="-0.320681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.378459"
                                 y3="-3.674462"
                                 z3="-1.833598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.760055"
                                 y3="-2.855274"
                                 z3="-1.650334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.421128"
                                 y3="0.220152"
                                 z3="2.689863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.157284"
                                 y3="-0.283226"
                                 z3="2.677223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.728053"
                                 y3="1.464421"
                                 z3="2.852885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.0297999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl2NO/c1-15-11-5-3-2-4-10(11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,10,5,6,7,8,1,2,4,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s7;s1s5;s2s6;s7;s8;s11;s12s13;s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;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">0.4200636 0.3297159 0.2218247</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= 8256 NPrTT= 40261 LenC2= 7455 LenP2D= 24155.</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= 196 RedAO= T EigKep= 6.19D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 189 190 190 190 190 MxSgAt= 30 MxSgA2= 30.</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">-1477.12815158156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.17926759977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051116018209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.29213698568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112869385905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.29921396266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007076976981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32235138359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023137420937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32379456799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001443184394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32382507113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030503139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32384870157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023630445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394549817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096796598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394499184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000506331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394583928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000847437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394596644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394598242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394598308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394598312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.32394598313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1477.32394598</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.471903648056e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.885018153580e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.734935640866e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   939524096 MDV=   753017092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017092 LenY=   752978235</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=  19306 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523596 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=190201987.</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= 19306 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.16D-15 1.08D-09 XBig12= 3.04D+02 6.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.16D-15 1.08D-09 XBig12= 6.02D+01 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.16D-15 1.08D-09 XBig12= 2.46D-01 6.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.16D-15 1.08D-09 XBig12= 1.31D-04 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 9.16D-15 1.08D-09 XBig12= 1.87D-08 1.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.16D-15 1.08D-09 XBig12= 1.51D-12 1.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.16D-15 1.08D-09 XBig12= 7.67D-16 2.42D-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 424 with 93 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 151.02 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">179.776 3.387 163.725 9.787 21.880 109.550</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.671 -3.390 289.744 27.574 56.649 182.155</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">PT1797S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 07:00:51 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-100.69527 -100.68737 -18.78377 -14.03674 -9.96668 -9.96210 -9.95913 -9.95753 -9.95652 -9.94851 -9.94573 -9.91347 -9.91255 -9.91103 -9.90845 -9.17385 -9.16598 -6.99957 -6.99167 -6.98606 -6.98581 -6.97822 -6.97792 -0.95812 -0.87971 -0.78206 -0.77748 -0.76595 -0.69545 -0.69328 -0.68307 -0.64424 -0.62454 -0.58320 -0.57766 -0.55075 -0.52847 -0.48980 -0.46262 -0.45449 -0.43816 -0.42845 -0.42525 -0.41411 -0.40616 -0.40047 -0.38926 -0.38853 -0.37367 -0.36512 -0.35356 -0.35019 -0.33946 -0.33180 -0.32958 -0.32059 -0.29654 -0.27027 -0.26071 -0.25773 -0.25484 -0.25228 -0.23351 -0.21789 -0.18204</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.04648 -0.04358 -0.03460 -0.02456 0.03787 0.05285 0.06812 0.08578 0.09045 0.09722 0.10455 0.10554 0.11694 0.12729 0.13458 0.13619 0.14245 0.14737 0.15943 0.16236 0.16598 0.17266 0.17485 0.17882 0.19577 0.20082 0.21359 0.21882 0.23775 0.24589 0.24912 0.25716 0.26500 0.27258 0.27844 0.29335 0.30074 0.30302 0.31042 0.32809 0.34313 0.35385 0.35899 0.36419 0.37203 0.37971 0.38357 0.39095 0.39358 0.40286 0.40721 0.43185 0.43808 0.44894 0.45202 0.46592 0.47988 0.50644 0.53020 0.53718 0.54442 0.59391 0.60840 0.61514 0.62805 0.63490 0.64288 0.65852 0.68281 0.69997 0.70498 0.71724 0.72591 0.76410 0.79902 0.81847 0.85276 0.86447 0.87620 0.88224 0.89557 0.91649 0.92094 0.94208 0.95012 0.97627 0.98996 1.01504 1.01713 1.04491 1.07332 1.08134 1.08683 1.09995 1.10739 1.12498 1.13527 1.14585 1.17288 1.19466 1.23574 1.25310 1.30858 1.34163 1.40996 1.46229 1.55623 1.74648 5.89841 5.89998 5.90692 5.90824 5.91831 5.92669 8.65717 8.68805 22.29200 22.47712 22.49135 22.52094 22.55148 22.56815 22.59041 22.62548 22.65193 22.67008 22.77126 31.55048 41.55637 217.53016 217.56616</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.059734 -0.062132 -0.309879 -0.201431 -0.406927 -0.350367 0.321817 0.185199 -0.589848 -0.590975 -0.340407 -0.334990 -0.257381 -0.236793 -0.530916 0.252310 0.256330 0.290604 0.226786 0.277162 0.270795 0.261803 0.292160 0.232219 0.249620 0.227321 0.231860 0.230678 0.226966 0.238151</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 N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.059734 -0.062132 -0.309879 -0.201431 0.101713 0.167023 0.321817 0.185199 -0.041892 -0.037012 -0.108188 -0.085370 -0.030060 -0.004933 0.164878</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.66494562e-01 -7.55871473e-01 4.83303665e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79775602e+02 3.38732511e+00 1.63725057e+02 9.78654444e+00 2.18797631e+01 1.09550061e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.5765 -7.1837 -4.5790 -0.0010 -0.0007 0.0017 8.6253 38.8535 39.9737</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">6.2056 38.7542 39.9712 55.3313 81.1379 89.3385 111.3603 135.8461 157.9841 180.4679 205.7406 212.4046 237.3357 259.8934 322.5398 359.1186 385.8110 405.8000 472.2843 493.7289 559.3055 563.0358 575.4259 669.2897 678.5313 706.1954 738.3397 755.8038 774.7374 780.5890 792.4547 846.3912 932.9959 943.9264 952.8448 970.4869 997.9616 1024.9440 1029.5703 1039.9090 1050.6236 1087.0371 1112.3128 1118.0332 1148.4028 1161.9876 1172.8878 1190.1692 1207.0606 1244.4648 1256.1013 1265.8708 1281.1742 1309.1894 1353.7855 1360.0507 1368.3765 1381.3915 1422.1090 1439.0211 1452.3052 1455.3579 1457.5846 1464.5321 1474.7463 1476.3184 1488.0829 1571.2654 1606.8115 2961.3758 2996.9601 3024.7815 3051.8904 3055.0928 3059.1149 3071.8384 3092.8230 3115.9111 3131.1529 3141.2399 3144.5617 3146.4418 3154.3950 3171.4656</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.3283 5.5965 9.9077 6.7829 2.9194 3.0386 2.8276 2.7355 1.1423 3.2437 8.6427 4.2122 5.7269 3.2377 3.8537 3.1538 5.2535 5.3479 3.9377 3.7958 4.6950 4.7795 3.8502 6.7158 5.3316 4.1516 3.3240 1.2869 1.2308 1.5794 2.3350 1.4832 1.5073 4.0409 4.1803 1.3143 1.5106 3.1911 1.9981 3.9116 1.7358 2.4061 1.2542 1.5010 1.3428 1.3944 1.2915 2.0150 2.0960 1.2192 1.1730 1.5009 1.3231 1.3259 1.4108 2.1760 1.9187 1.5261 1.3604 1.5909 1.1311 1.0920 1.0674 1.1259 1.1535 1.0820 2.4636 6.6276 6.5399 1.0309 1.0639 1.0607 1.1042 1.0577 1.0570 1.0985 1.1024 1.1015 1.0852 1.1102 1.0905 1.1115 1.0945 1.1008</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.5879 0.3747 1.9629 0.2850 0.5153 4.8304 1.2832 0.3448 0.1245 4.6683 4.3842 6.5283 1.6504 8.7506 10.5613 4.0479 8.8526 8.3497 7.5188 8.3274 15.6707 1.0801 4.4798 36.1903 70.8045 28.9158 2.1882 92.9916 8.1503 13.7831 8.7943 0.2593 3.4267 40.2800 34.6635 0.7115 3.9022 2.5602 5.0955 0.9459 16.5583 29.8440 4.0839 45.8882 0.3388 24.6737 11.5104 55.2674 46.9447 21.5533 4.5969 11.3768 25.2701 16.4658 12.8458 17.8017 4.8269 11.8042 4.0364 14.5300 8.4161 12.9382 3.4735 20.9779 18.3869 4.7284 191.8190 2.4577 59.7665 55.0230 24.6613 30.0830 41.3785 14.6803 23.1610 10.7625 3.7431 22.7305 5.7406 15.0970 5.9583 14.3636 27.0360 15.8113</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">34.96885 34.96885 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">247.05307</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">4296.35242 5473.62568 8135.88940</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99854 0.0531 -0.0094 -0.05285 0.99829 0.02485 0.0107 -0.02432 0.99965</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02016 0.01582 0.01065</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.42006 0.32972 0.22182</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">629713.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">8.93 55.76 57.51 79.61 116.74 128.54 160.22 195.45 227.30 259.65 296.01 305.60 341.47 373.93 464.06 516.69 555.10 583.85 679.51 710.36 804.71 810.08 827.91 962.96 976.25 1016.06 1062.30 1087.43 1114.67 1123.09 1140.16 1217.77 1342.37 1358.10 1370.93 1396.31 1435.84 1474.66 1481.32 1496.20 1511.61 1564.00 1600.37 1608.60 1652.29 1671.84 1687.52 1712.39 1736.69 1790.50 1807.25 1821.30 1843.32 1883.63 1947.79 1956.81 1968.79 1987.51 2046.10 2070.43 2089.54 2093.93 2097.14 2107.13 2121.83 2124.09 2141.02 2260.70 2311.84 4260.75 4311.95 4351.98 4390.98 4395.59 4401.38 4419.68 4449.88 4483.10 4505.03 4519.54 4524.32 4527.02 4538.47 4563.03</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.239845</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.256262</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.257207</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.191812</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1477.084101</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1477.067684</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1477.066739</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1477.132134</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">160.807</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">58.913</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">137.634</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.414</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.614</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">159.030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">52.952</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">61.606</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.959</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.322</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.261</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.617</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.863</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.675</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.245</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.862</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.574</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.324</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.081</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.023</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.823</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.662</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.297</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.556</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.126</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.500</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.016</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.458</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.942</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.312</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.731</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.264</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.674</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.119</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.525</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.111</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.518</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.084</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.494</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.592410e-88</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-88.227378</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-203.151045</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.124033e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.093538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.872252</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.164120e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.215161</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.613523</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.152630e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.183641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.843529</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.495150e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.694736</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.415200</scalar>
                     </list>
                  </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">-1.1857 -1.9212 1.2284</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5702</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.5777 -114.6449 -98.3409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4441 -3.4008 6.6412</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7231 -6.7904 9.5136 6.4441 -3.4008 6.6412</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.7498 -35.7432 24.4401 -6.7068 13.7299 1.3024 -5.6696 4.7016 1.4010 -5.8015</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3397.7112 -2565.4841 -719.1642 109.5607 -16.5486 -32.5528 88.1197 -53.6360 4.4226 -976.2939 -630.9854 -517.2113 28.3352 25.0944 -15.2939</array>
                  </list>
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                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.0297999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15Cl2NO/c1-15-11-5-3-2-4-10(11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,9,10,5,6,7,8,1,2,4,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:30ClClONCCC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s7;s1s5;s2s6;s7;s8;s11;s12s13;s3;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
