<?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">000114116</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.3450"
                        y3="0.9948"
                        z3="0.7881"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5196"
                        y3="0.2509"
                        z3="0.6858"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.9405"
                        y3="2.7956"
                        z3="-1.4038"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.4679"
                        y3="1.5046"
                        z3="-1.2792"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.0930"
                        y3="-1.6150"
                        z3="-0.5879"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.4557"
                        y3="-0.6663"
                        z3="0.3629"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.3350"
                        y3="0.3140"
                        z3="-0.1553"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5572"
                        y3="0.6960"
                        z3="-0.3142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0693"
                        y3="-0.4600"
                        z3="0.2758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8020"
                        y3="1.4716"
                        z3="-0.7455"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4219"
                        y3="1.6598"
                        z3="-0.8242"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6691"
                        y3="-0.5691"
                        z3="0.0345"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.0686"
                        y3="-0.3947"
                        z3="0.0566"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9109"
                        y3="0.3817"
                        z3="0.6809"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.9888"
                        y3="-1.8238"
                        z3="0.9532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.7215"
                        y3="0.1082"
                        z3="-0.0678"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.1135"
                        y3="0.8743"
                        z3="-0.3863"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.6359"
                        y3="0.7092"
                        z3="0.7159"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.4443"
                        y3="1.4761"
                        z3="1.3368"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.3690"
                        y3="-2.0121"
                        z3="1.0310"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.2336"
                        y3="-1.0480"
                        z3="0.5217"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.8627"
                        y3="-1.3488"
                        z3="-0.5936"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.8236"
                        y3="1.6419"
                        z3="1.3544"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.2722"
                        y3="-2.4276"
                        z3="-1.2358"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.8951"
                        y3="-2.5135"
                        z3="-1.2039"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.4014"
                        y3="-1.2277"
                        z3="0.6633"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.4722"
                        y3="2.2303"
                        z3="-1.1463"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3322"
                        y3="-2.5909"
                        z3="1.3584"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.4163"
                        y3="0.8484"
                        z3="-0.4593"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8044"
                        y3="2.1992"
                        z3="1.8334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.7684"
                        y3="-2.9119"
                        z3="1.4898"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.3080"
                        y3="-1.1951"
                        z3="0.5829"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.9466"
                        y3="-1.2824"
                        z3="-0.6196"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2467"
                        y3="2.5008"
                        z3="1.8687"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8706"
                        y3="-3.1748"
                        z3="-1.7436"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.3777"
                        y3="-3.3348"
                        z3="-1.6888"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.6873"
                        y3="3.3449"
                        z3="-1.6978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
               </bondArray>
               <formula concise="C 20 H 12 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.67189999999977</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/C20H12ClNO3/c21-16-7-8-18(19-14(16)6-3-9-22-19)25-20(24)15-10-12-4-1-2-5-13(12)11-17(15)23/h1-11,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,24,15,16,22,23,19,25,9,10,6,7,13,8,18,11,14,12,17,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:37ClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7;s3s8s10;s5;s12;s2s12;s6;s7;s2s4s8;s1s13;s14;s15;s16s20;s13;s18s19;s22;s5s24;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25;s3;/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-1212.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=000114116.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000114116</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 15 15 16 16 18 19 19 20 20 21 22 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">18 14 17 11 37 17 12 25 7 9 15 10 16 9 11 17 26 11 27 13 14 18 22 19 20 28 21 29 23 23 30 21 31 32 24 33 34 25 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7343 1.3974 1.3924 1.363 0.9726 1.238 1.3465 1.3528 1.4152 1.4044 1.4044 1.4044 1.4044 1.3952 1.3917 1.4565 1.0889 1.3951 1.0888 1.4105 1.3772 1.4054 1.4013 1.3829 1.3952 1.088 1.3952 1.0881 1.3919 1.3893 1.0858 1.3915 1.0861 1.0861 1.3874 1.0862 1.0868 1.3801 1.0836 1.0851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">14 11 12 7 7 9 6 6 10 9 9 11 6 6 8 7 7 11 3 3 8 5 5 13 12 12 18 2 2 12 6 6 20 7 7 21 2 2 4 1 1 13 14 14 23 15 15 21 16 16 20 13 13 24 18 18 19 22 22 25 5 5 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">17 37 25 9 15 15 10 16 16 11 17 17 8 26 26 11 27 27 8 10 10 13 14 14 18 22 22 12 19 19 20 28 28 21 29 29 4 8 8 13 23 23 23 30 30 21 31 31 20 32 32 24 33 33 19 34 34 25 35 35 24 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">114.0837 109.1472 118.2084 119.2698 119.2729 121.4573 119.2773 119.2809 121.4418 120.0475 119.0901 120.8624 120.6822 118.6791 120.6312 120.6857 119.6995 119.6148 120.8973 119.0652 120.0375 121.8556 121.1744 116.97 120.3304 118.087 121.5826 119.0215 117.1565 123.822 120.6762 120.5669 118.7569 120.6721 120.551 118.7769 124.7327 110.9633 124.3024 123.1393 116.4654 120.3952 118.9058 121.1068 119.9874 120.0492 119.9443 120.0065 120.0486 119.9416 120.0098 120.1985 122.3404 117.461 119.5767 121.294 119.1293 117.5401 121.2004 121.2595 124.1103 115.0547 120.835</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">17 17 14 14 37 37 25 25 12 12 9 9 15 15 7 7 15 15 7 7 9 9 6 6 16 16 6 6 10 10 11 11 17 17 9 9 17 17 9 9 11 11 7 7 27 27 5 5 14 14 5 5 13 13 12 12 22 22 12 12 18 18 2 2 12 12 6 6 28 28 7 7 29 29 1 1 13 13 14 14 30 30 15 15 31 31 13 13 33 33 22 22 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">14 14 17 17 11 11 12 12 25 25 7 7 7 7 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 11 11 11 11 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">12 19 4 8 8 10 13 14 24 36 10 16 10 16 8 26 8 26 20 28 20 28 11 27 11 27 21 29 21 29 6 26 6 26 3 10 3 10 2 4 2 4 3 8 3 8 18 22 18 22 2 19 2 19 1 23 1 23 24 33 24 33 23 30 23 30 21 31 21 31 20 32 20 32 19 34 19 34 18 34 18 34 16 32 16 32 25 35 25 35 5 36 5 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">90.0037 -89.9996 0.4432 179.9991 179.9839 0.0349 0.0014 179.9908 -0.0149 179.9886 -0.0095 179.9726 -179.9936 -0.0116 0.0238 179.0392 -179.9924 -0.977 -0.0201 179.9928 179.9961 0.009 -0.0267 179.9937 179.9917 0.0121 0.0293 -179.9892 -179.989 -0.0076 -0.0021 -178.9981 179.9892 0.9932 -179.9828 -0.0342 0.0261 179.9746 30.4326 -150.0092 -149.5762 29.982 179.9983 0.0488 -0.0221 -179.9716 -179.9933 0.0105 0.0169 -179.9793 0.008 -179.9884 179.9979 0.0014 179.9834 -0.0215 -0.0206 179.9746 -0.0099 179.9946 179.994 -0.0015 179.9881 -0.0505 -0.0154 179.9461 0.0343 -179.9843 -179.9783 0.0031 -0.0154 179.9881 -179.9972 0.0063 -179.9973 0.0044 0.0073 -179.991 0.0107 -179.991 -179.9512 0.0471 -0.0165 179.98 -179.9978 -0.0013 -0.0022 -179.9965 179.9935 -0.0009 0.0153 -179.9884 -179.9904 0.0059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 15931 NPrTT= 82370 LenC2= 12935 LenP2D= 40783.</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= 282 RedAO= T EigKep= 2.89D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 13 out of a maximum of 207</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="105">0.00270 0.00821 0.01735 0.01922 0.01985 0.01997 0.02003 0.02053 0.02068 0.02081 0.02089 0.02091 0.02093 0.02096 0.02101 0.02119 0.02130 0.02166 0.02169 0.02170 0.02172 0.02181 0.02183 0.02212 0.02218 0.02236 0.02251 0.02275 0.02291 0.02318 0.02344 0.02610 0.03677 0.05988 0.14391 0.15954 0.15977 0.15995 0.16000 0.16000 0.16000 0.16002 0.16006 0.16017 0.16048 0.16120 0.20160 0.22000 0.22125 0.22463 0.22700 0.22969 0.23457 0.23934 0.24156 0.24521 0.24626 0.24801 0.24976 0.24988 0.25039 0.25069 0.25938 0.27084 0.28892 0.30180 0.34950 0.35001 0.35036 0.35047 0.35173 0.35254 0.35261 0.35274 0.35300 0.35407 0.35551 0.38329 0.38806 0.39252 0.41363 0.41942 0.42541 0.43661 0.43798 0.44050 0.44876 0.45533 0.45666 0.45793 0.45801 0.46160 0.46282 0.46669 0.47439 0.47586 0.47822 0.48473 0.50565 0.51218 0.52807 0.53249 0.53490 0.55084 0.88317</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.30479274D-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">0.00320956 0.00000354 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000146 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="197">3.45854 2.66435 2.74054 2.63938 1.87154 2.34218 2.61524 2.54151 2.73888 2.69742 2.71014 2.70174 2.71028 2.64920 2.72948 2.80783 2.06678 2.64350 2.07570 2.74432 2.71913 2.70317 2.70690 2.63190 2.63846 2.07177 2.64032 2.07204 2.63003 2.69781 2.06618 2.70720 2.06933 2.07064 2.63659 2.06778 2.06591 2.70522 2.06743 2.07148 2.05821 1.93185 2.05925 2.07244 2.08294 2.12779 2.07438 2.07309 2.13570 2.07227 2.09037 2.11954 2.13073 2.09053 2.06178 2.11557 2.07581 2.09179 2.04527 2.13658 2.10088 2.13920 2.06886 2.07507 2.05881 2.04690 2.17746 2.08729 2.08116 2.11224 2.10589 2.07425 2.10305 2.10459 2.07943 2.09917 2.12496 1.90275 2.25522 2.08401 2.06673 2.13245 2.09955 2.08290 2.10072 2.09428 2.10089 2.08802 2.10558 2.09356 2.08405 2.08502 2.08026 2.11791 2.08794 2.10137 2.09383 2.07957 2.11479 2.08880 2.15609 2.02806 2.09904 1.12476 -2.09196 0.32207 -2.84190 3.13333 0.02397 0.02187 -3.13104 0.00013 3.14117 0.00547 3.14129 -3.13831 -0.00248 0.00663 3.12936 -3.13272 -0.00999 0.00276 -3.13934 -3.14108 0.00000 -0.00968 3.12475 3.13790 -0.01086 0.00105 -3.14074 3.13667 -0.00512 -0.01431 -3.13734 3.07990 -0.04313 -3.10008 0.00997 0.08972 -3.08341 0.53582 -2.63034 -2.65447 0.46256 3.11033 0.00198 -0.02403 -3.13238 3.10884 -0.02712 -0.02139 3.12584 -0.03867 -3.10376 3.09202 0.02693 -3.13793 0.00193 -0.00243 3.13743 0.01029 -3.13243 -3.12525 0.01522 -3.07778 0.07072 -0.01242 3.13608 -0.00156 3.14077 3.14055 -0.00031 0.00016 3.14138 -3.14124 -0.00001 -3.13052 0.00056 0.01279 -3.13931 -0.00761 -3.13874 3.12700 -0.00412 0.00008 -3.14114 3.14094 -0.00028 0.00987 -3.13810 -3.13057 0.00464 -0.01614 3.12603 3.13173 -0.00928</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="197">0.00010 -0.00005 0.00009 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="197">0.00033 -0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00015 -0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00013 -0.00001 0.00001 -0.00002 -0.00018 -0.00002 -0.00008 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00007 0.00005 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00006 -0.00015 -0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00004 -0.00001 -0.00012 0.00012 0.00002 0.00008 -0.00010 0.00002 0.00003 -0.00002 -0.00001 0.00020 -0.00021 0.00002 -0.00003 -0.00002 0.00005 -0.00006 0.00008 -0.00002 0.00010 -0.00010 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00013 0.00014 -0.00002 0.00010 -0.00008 0.00000 0.00006 -0.00006 -0.00001 0.00006 -0.00005 -0.00004 -0.00001 0.00005 -0.00010 0.00009 0.00001 -0.00003 0.00012 -0.00009 0.00003 0.00005 -0.00008 -0.00042 -0.00041 0.00065 -0.00003 -0.00042 -0.00069 0.00003 -0.00001 -0.00013 -0.00007 0.00003 0.00007 0.00003 0.00007 -0.00012 -0.00005 -0.00013 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 0.00014 0.00016 0.00009 0.00011 -0.00004 -0.00003 0.00000 0.00001 0.00006 -0.00001 0.00047 0.00040 -0.00015 0.00011 -0.00057 -0.00031 -0.00268 -0.00343 -0.00226 -0.00301 0.00007 -0.00020 0.00005 -0.00023 0.00002 0.00007 0.00006 0.00011 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 -0.00002 -0.00001 -0.00008 -0.00007 -0.00010 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00010 -0.00013 -0.00002 -0.00006 0.00003 0.00007 0.00001 0.00004 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00009 0.00001 -0.00007 0.00013 0.00006 0.00020 0.00014</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">0.00042 -0.00016 0.00016 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00013 -0.00008 0.00000 -0.00005 -0.00003 0.00008 0.00003 -0.00012 -0.00003 0.00004 -0.00001 -0.00015 -0.00004 -0.00010 -0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00010 -0.00014 0.00000 0.00003 0.00001 -0.00004 -0.00005 0.00005 0.00000 -0.00017 0.00014 0.00005 0.00011 -0.00012 0.00001 0.00006 0.00000 -0.00006 0.00032 -0.00033 0.00002 -0.00006 0.00001 0.00005 -0.00005 0.00009 -0.00004 0.00015 -0.00012 -0.00003 -0.00003 0.00005 -0.00002 -0.00004 0.00004 0.00000 -0.00020 0.00014 0.00004 0.00001 -0.00015 0.00014 0.00002 0.00007 -0.00008 0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00003 -0.00013 0.00013 0.00000 -0.00003 0.00008 -0.00005 0.00003 0.00001 -0.00004 -0.00019 -0.00017 0.00033 -0.00023 -0.00055 -0.00081 -0.00005 -0.00017 0.00016 -0.00023 -0.00005 0.00003 -0.00004 0.00004 -0.00010 -0.00003 -0.00012 -0.00005 -0.00003 -0.00005 -0.00002 -0.00003 0.00017 0.00022 0.00009 0.00014 -0.00003 -0.00003 0.00005 0.00005 0.00015 0.00007 0.00068 0.00061 -0.00028 -0.00003 -0.00082 -0.00058 -0.00363 -0.00424 -0.00308 -0.00370 0.00015 -0.00013 0.00009 -0.00018 -0.00008 -0.00002 0.00004 0.00010 0.00014 0.00012 0.00002 0.00000 -0.00001 -0.00005 -0.00007 -0.00012 -0.00002 0.00005 0.00004 0.00011 -0.00007 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 0.00002 0.00003 0.00005 0.00012 0.00003 0.00005 -0.00004 -0.00020 0.00021 -0.00011 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">3.45896 2.66419 2.74070 2.63933 1.87154 2.34219 2.61524 2.54148 2.73875 2.69735 2.71014 2.70169 2.71025 2.64928 2.72951 2.80771 2.06674 2.64354 2.07569 2.74417 2.71908 2.70307 2.70688 2.63192 2.63844 2.07175 2.64031 2.07202 2.62997 2.69785 2.06617 2.70718 2.06932 2.07062 2.63656 2.06776 2.06588 2.70519 2.06741 2.07147 2.05832 1.93171 2.05925 2.07247 2.08296 2.12775 2.07433 2.07313 2.13571 2.07210 2.09051 2.11960 2.13084 2.09041 2.06179 2.11563 2.07581 2.09173 2.04559 2.13625 2.10090 2.13915 2.06887 2.07511 2.05877 2.04699 2.17741 2.08744 2.08104 2.11221 2.10586 2.07429 2.10303 2.10454 2.07948 2.09916 2.12477 1.90289 2.25526 2.08402 2.06658 2.13259 2.09957 2.08296 2.10063 2.09429 2.10092 2.08798 2.10558 2.09358 2.08402 2.08498 2.08027 2.11794 2.08781 2.10150 2.09382 2.07954 2.11488 2.08875 2.15611 2.02807 2.09900 1.12457 -2.09212 0.32240 -2.84213 3.13278 0.02316 0.02182 -3.13121 0.00030 3.14093 0.00541 3.14132 -3.13835 -0.00244 0.00653 3.12933 -3.13284 -0.01004 0.00273 -3.13939 -3.14110 -0.00003 -0.00951 3.12497 3.13798 -0.01072 0.00102 -3.14077 3.13672 -0.00507 -0.01417 -3.13726 3.08058 -0.04252 -3.10036 0.00994 0.08890 -3.08399 0.53220 -2.63458 -2.65755 0.45886 3.11048 0.00185 -0.02394 -3.13256 3.10877 -0.02713 -0.02135 3.12594 -0.03853 -3.10365 3.09205 0.02693 -3.13794 0.00188 -0.00250 3.13731 0.01027 -3.13239 -3.12520 0.01533 -3.07784 0.07068 -0.01245 3.13607 -0.00154 3.14075 3.14058 -0.00031 0.00017 3.14137 -3.14123 -0.00002 -3.13053 0.00053 0.01282 -3.13930 -0.00759 -3.13870 3.12700 -0.00411 0.00008 -3.14113 3.14097 -0.00023 0.00999 -3.13807 -3.13052 0.00461 -0.01634 3.12624 3.13162 -0.00898</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">0.000096 0.000015 0.009687 0.003210</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">-1.314740e-07</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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 15 15 16 16 18 19 19 20 20 21 22 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">18 14 17 11 37 17 12 25 7 9 15 10 16 9 11 17 26 11 27 13 14 18 22 19 20 28 21 29 23 23 30 21 31 32 24 33 34 25 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8302 1.4099 1.4502 1.3967 0.9904 1.2394 1.3839 1.3449 1.4494 1.4274 1.4341 1.4297 1.4342 1.4019 1.4444 1.4858 1.0937 1.3989 1.0984 1.4522 1.4389 1.4305 1.4324 1.3927 1.3962 1.0963 1.3972 1.0965 1.3918 1.4276 1.0934 1.4326 1.095 1.0957 1.3952 1.0942 1.0932 1.4315 1.094 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">14 11 12 7 7 9 6 6 10 9 9 11 6 6 8 7 7 11 3 3 8 5 5 13 12 12 18 2 2 12 6 6 20 7 7 21 2 2 4 1 1 13 14 14 23 15 15 21 16 16 20 13 13 24 18 18 19 22 22 25 5 5 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">17 37 25 9 15 15 10 16 16 11 17 17 8 26 26 11 27 27 8 10 10 13 14 14 18 22 22 12 19 19 20 28 28 21 29 29 4 8 8 13 23 23 23 30 30 21 31 31 20 32 32 24 33 33 19 34 34 25 35 35 24 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.927 110.6871 117.9864 118.7423 119.3439 121.9137 118.8532 118.7791 122.3668 118.7321 119.7695 121.4409 122.0818 119.7784 118.1313 121.2131 118.9352 119.8505 117.1851 122.4173 120.3717 122.5672 118.5372 118.8925 117.9614 117.2786 124.7592 119.5928 119.2417 121.0223 120.6589 118.8455 120.4956 120.5838 119.1428 120.2734 121.7514 109.0194 129.2143 119.4049 118.4149 122.1802 120.2953 119.3413 120.3622 119.9933 120.3722 119.6344 120.6408 119.9519 119.4073 119.4626 119.1901 121.3473 119.6301 120.3996 119.9675 119.1508 121.1687 119.6795 123.5346 116.1993 120.266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">17 17 14 14 37 37 25 25 12 12 9 9 15 15 7 7 15 15 7 7 9 9 6 6 16 16 6 6 10 10 11 11 17 17 9 9 17 17 9 9 11 11 7 7 27 27 5 5 14 14 5 5 13 13 12 12 22 22 12 12 18 18 2 2 12 12 6 6 28 28 7 7 29 29 1 1 13 13 14 14 30 30 15 15 31 31 13 13 33 33 22 22 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">14 14 17 17 11 11 12 12 25 25 7 7 7 7 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 11 11 11 11 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">12 19 4 8 8 10 13 14 24 36 10 16 10 16 8 26 8 26 20 28 20 28 11 27 11 27 21 29 21 29 6 26 6 26 3 10 3 10 2 4 2 4 3 8 3 8 18 22 18 22 2 19 2 19 1 23 1 23 24 33 24 33 23 30 23 30 21 31 21 31 20 32 20 32 19 34 19 34 18 34 18 34 16 32 16 32 25 35 25 35 5 36 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">64.4442 -119.8604 18.4535 -162.829 179.5264 1.3736 1.2533 -179.3955 0.0076 179.9757 0.3132 179.9829 -179.8119 -0.1422 0.3798 179.2989 -179.4917 -0.5727 0.1583 -179.8707 -179.9709 0.0001 -0.5545 179.0349 179.7882 -0.6224 0.0604 -179.951 179.7179 -0.2935 -0.82 -179.7561 176.4652 -2.4709 -177.6214 0.5713 5.1408 -176.6666 30.7005 -150.7072 -152.0898 26.5025 178.209 0.1135 -1.3767 -179.4722 178.1237 -1.5536 -1.2254 179.0973 -2.2157 -177.8326 177.1599 1.5429 -179.7901 0.1106 -0.1392 179.7615 0.5895 -179.4752 -179.0635 0.8718 -176.3436 4.0522 -0.7115 179.6843 -0.0893 179.9527 179.9402 -0.0178 0.009 179.9877 -179.9795 -0.0008 -179.3654 0.0323 0.733 -179.8694 -0.4362 -179.8365 179.164 -0.2363 0.0046 -179.9743 179.9628 -0.016 0.5653 -179.8001 -179.3686 0.2661 -0.9247 179.1084 179.4351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.3450"
                                 y3="0.9948"
                                 z3="0.7881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5196"
                                 y3="0.2509"
                                 z3="0.6858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.9405"
                                 y3="2.7956"
                                 z3="-1.4038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.4679"
                                 y3="1.5046"
                                 z3="-1.2792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.0930"
                                 y3="-1.6150"
                                 z3="-0.5879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.4557"
                                 y3="-0.6663"
                                 z3="0.3629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.3350"
                                 y3="0.3140"
                                 z3="-0.1553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.5572"
                                 y3="0.6960"
                                 z3="-0.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.0693"
                                 y3="-0.4600"
                                 z3="0.2758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8020"
                                 y3="1.4716"
                                 z3="-0.7455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4219"
                                 y3="1.6598"
                                 z3="-0.8242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6691"
                                 y3="-0.5691"
                                 z3="0.0345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.0686"
                                 y3="-0.3947"
                                 z3="0.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.9109"
                                 y3="0.3817"
                                 z3="0.6809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.9888"
                                 y3="-1.8238"
                                 z3="0.9532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.7215"
                                 y3="0.1082"
                                 z3="-0.0678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.1135"
                                 y3="0.8743"
                                 z3="-0.3863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.6359"
                                 y3="0.7092"
                                 z3="0.7159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.4443"
                                 y3="1.4761"
                                 z3="1.3368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.3690"
                                 y3="-2.0121"
                                 z3="1.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.2336"
                                 y3="-1.0480"
                                 z3="0.5217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.8627"
                                 y3="-1.3488"
                                 z3="-0.5936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.8236"
                                 y3="1.6419"
                                 z3="1.3544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.2722"
                                 y3="-2.4276"
                                 z3="-1.2358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.8951"
                                 y3="-2.5135"
                                 z3="-1.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.4014"
                                 y3="-1.2277"
                                 z3="0.6633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.4722"
                                 y3="2.2303"
                                 z3="-1.1463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3322"
                                 y3="-2.5909"
                                 z3="1.3584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.4163"
                                 y3="0.8484"
                                 z3="-0.4593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.8044"
                                 y3="2.1992"
                                 z3="1.8334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.7684"
                                 y3="-2.9119"
                                 z3="1.4898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.3080"
                                 y3="-1.1951"
                                 z3="0.5829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.9466"
                                 y3="-1.2824"
                                 z3="-0.6196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2467"
                                 y3="2.5008"
                                 z3="1.8687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.8706"
                                 y3="-3.1748"
                                 z3="-1.7436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.3777"
                                 y3="-3.3348"
                                 z3="-1.6888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.6873"
                                 y3="3.3449"
                                 z3="-1.6978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 12 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.67189999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12ClNO3/c21-16-7-8-18(19-14(16)6-3-9-22-19)25-20(24)15-10-12-4-1-2-5-13(12)11-17(15)23/h1-11,23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,24,15,16,22,23,19,25,9,10,6,7,13,8,18,11,14,12,17,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:37ClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7;s3s8s10;s5;s12;s2s12;s6;s7;s2s4s8;s1s13;s14;s15;s16s20;s13;s18s19;s22;s5s24;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.873597 0.000000 8.757672 4.110233 0.000000 6.250914 2.331451 2.735434 0.000000 5.175320 2.753086 6.032264 3.584794 0.000000 9.949561 4.092497 4.171548 4.775347 5.708951 0.000000 10.743179 4.927329 3.667522 5.074301 6.725130 1.415164 0.000000 7.984304 2.347597 2.396345 2.384552 4.328925 2.432823 2.808442 0.000000 8.554492 2.715858 3.665594 3.565819 4.405082 1.404369 2.432760 1.395236 0.000000 10.273309 4.713274 2.377292 4.303251 6.656047 2.432918 1.404444 2.413856 2.788616 0.000000 8.938695 3.594095 1.362983 2.929515 5.582515 2.808681 2.432808 1.391660 2.414100 1.395095 0.000000 4.065211 2.391013 5.885433 3.297169 1.346544 6.134368 7.062104 4.425345 4.745794 6.829934 5.623490 0.000000 2.765466 3.661706 6.958453 4.284477 2.409877 7.535428 8.436092 5.742538 6.142160 8.128517 6.864646 1.410498 0.000000 4.477569 1.397444 5.000617 2.680512 2.372725 5.477209 6.301990 3.621702 4.088344 5.988299 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5171842 0.0914436 0.0843011</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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                             rows="282">0.74382 1.22404 0.97449 1.00961 1.08908 0.92080 1.78372 1.80246 1.80260 0.22832 0.22705 0.22731 0.68713 0.92296 0.92186 0.54345 0.92931 0.95078 1.13229 0.85933 0.94279 0.91077 1.03221 1.25375 1.17350 0.21424 0.42940 0.34324 1.13225 0.85944 0.95045 0.88295 1.18131 1.05768 1.24033 0.35831 0.26933 0.44393 1.13253 0.85911 0.97805 0.85863 1.26881 1.03131 1.07910 0.36349 0.31975 0.29167 1.15970 0.83030 0.88694 0.74197 1.17685 0.90487 0.86022 0.28575 -0.00832 0.15203 1.17424 0.81376 0.75615 0.38270 0.93425 0.90411 0.82325 -0.21582 -0.13092 0.11982 1.17429 0.81376 0.76143 0.37877 0.94218 0.89718 0.80461 -0.16932 -0.16051 0.09545 1.17418 0.81380 0.74954 0.43136 0.90231 0.91393 0.86183 -0.05804 -0.10513 0.16501 1.17435 0.81381 0.75332 0.60268 0.94573 0.90671 0.77013 0.10890 0.23024 0.21800 1.17422 0.81399 0.73821 0.57564 0.91063 0.90942 0.85096 0.17725 0.23749 0.27514 1.17435 0.81376 0.77305 0.30171 0.95593 0.80940 0.80761 0.04972 0.01213 0.13820 1.17420 0.81369 0.76878 0.30728 0.93270 0.88675 0.84275 0.11338 0.09695 0.16229 1.17422 0.81375 0.75743 0.35691 0.93309 0.89453 0.84159 -0.33845 -0.12233 0.07984 1.17432 0.81378 0.77476 0.27867 0.76185 0.93900 0.88297 -0.07652 -0.01916 0.11399 1.17435 0.81397 0.75431 0.54482 0.94065 0.89642 0.79145 0.14265 0.15895 0.22106 1.17433 0.81400 0.75129 0.53819 0.92510 0.90519 0.80707 0.09243 0.18974 0.23667 1.17453 0.81375 0.80276 0.24144 0.91996 0.77106 0.79179 0.11604 0.15157 0.09937 1.17433 0.81378 0.73990 0.74296 0.79317 0.92994 0.88055 -0.03829 0.20158 0.25018 1.17432 0.81399 0.75512 0.53434 0.93772 0.88908 0.82164 0.08514 0.14638 0.19758 1.17436 0.81411 0.75374 0.51319 0.92567 0.90546 0.80227 -0.00775 0.15140 0.21996 1.17438 0.81410 0.75637 0.51769 0.94920 0.88916 0.78610 0.15003 0.02540 0.18252 1.17436 0.81397 0.75724 0.53485 0.96477 0.87585 0.78770 0.18352 0.06889 0.15595 1.17433 0.81402 0.75288 0.51695 0.92482 0.89514 0.81901 -0.00611 0.14266 0.18552 1.17433 0.81409 0.75673 0.49562 0.93584 0.89642 0.81600 -0.01168 0.11129 0.19249 1.17439 0.81410 0.77143 0.48321 0.93076 0.87939 0.79480 0.16300 0.17292 0.19865 0.51301 0.20102 0.51785 0.25485 0.51986 0.22857 0.52038 0.23667 0.51357 0.22202 0.52016 0.24373 0.52044 0.24389 0.51574 0.21647 0.51511 0.22347 0.51731 0.23940 0.52138 0.22463 0.49357 0.14826</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5294 -0.7024 0.8413</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8816</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.9163 -132.3100 -150.1853</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.1843 -1.5797 3.5421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.2209 1.8272 -16.0481 13.1843 -1.5797 3.5421</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">212.7798 -11.7110 -17.7201 56.8986 -22.4110 -42.8795 32.7714 -4.5907 -11.3579 -65.5276</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12625.3844 -1792.8210 -824.9901 387.6497 222.8233 252.6751 -17.1010 64.9202 -5.3248 -2284.5289 -2435.9703 -390.7988 -57.1319 25.9057 72.6699</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="-6.563059"
                                 y3="0.241902"
                                 z3="1.121123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.544424"
                                 y3="0.84161"
                                 z3="0.810954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.066733"
                                 y3="2.717348"
                                 z3="-1.854599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.543151"
                                 y3="1.730531"
                                 z3="-1.366417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.78483"
                                 y3="-1.115584"
                                 z3="-0.75507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.336622"
                                 y3="-0.598658"
                                 z3="0.481191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.311546"
                                 y3="0.139722"
                                 z3="-0.296588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.539867"
                                 y3="0.882493"
                                 z3="-0.35926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.968162"
                                 y3="-0.196312"
                                 z3="0.426905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.869448"
                                 y3="1.247852"
                                 z3="-1.084391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.52089"
                                 y3="1.617658"
                                 z3="-1.123035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.580479"
                                 y3="-0.305809"
                                 z3="0.036425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.022643"
                                 y3="-0.459473"
                                 z3="0.110737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.948865"
                                 y3="0.718365"
                                 z3="0.825452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.769183"
                                 y3="-1.709575"
                                 z3="1.278391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.686806"
                                 y3="-0.263632"
                                 z3="-0.242337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.092363"
                                 y3="1.208114"
                                 z3="-0.439384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.744743"
                                 y3="0.405225"
                                 z3="0.992259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.694581"
                                 y3="1.532907"
                                 z3="1.674073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.114891"
                                 y3="-2.080122"
                                 z3="1.312651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.078697"
                                 y3="-1.349294"
                                 z3="0.545012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.617351"
                                 y3="-1.476501"
                                 z3="-0.704023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.110435"
                                 y3="1.373903"
                                 z3="1.764458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.80372"
                                 y3="-2.272104"
                                 z3="-1.511287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.387883"
                                 y3="-2.061098"
                                 z3="-1.497442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.21654"
                                 y3="-0.748626"
                                 z3="0.99802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.609542"
                                 y3="1.81829"
                                 z3="-1.661771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.024517"
                                 y3="-2.263674"
                                 z3="1.861821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.429515"
                                 y3="0.291286"
                                 z3="-0.827751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.185656"
                                 y3="2.299205"
                                 z3="2.26505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.440128"
                                 y3="-2.928701"
                                 z3="1.9236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.132206"
                                 y3="-1.648663"
                                 z3="0.578658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.702657"
                                 y3="-1.613624"
                                 z3="-0.678905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.690878"
                                 y3="2.017995"
                                 z3="2.430336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.228598"
                                 y3="-3.054647"
                                 z3="-2.146914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.730207"
                                 y3="-2.685336"
                                 z3="-2.113401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.816403"
                                 y3="3.152827"
                                 z3="-2.333342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 12 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.67189999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12ClNO3/c21-16-7-8-18(19-14(16)6-3-9-22-19)25-20(24)15-10-12-4-1-2-5-13(12)11-17(15)23/h1-11,23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,24,15,16,22,23,19,25,9,10,6,7,13,8,18,11,14,12,17,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:37ClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7;s3s8s10;s5;s12;s2s12;s6;s7;s2s4s8;s1s13;s14;s15;s16s20;s13;s18s19;s22;s5s24;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.056388 0.000000 9.458122 4.176326 0.000000 6.681554 2.351835 2.832600 0.000000 5.309835 2.796722 5.543904 3.164788 0.000000 9.955891 4.152786 4.250227 4.887885 5.293848 0.000000 10.967105 5.029885 3.756427 5.219511 6.241138 1.449352 0.000000 8.261919 2.390677 2.424937 2.464244 3.899050 2.475580 2.870164 0.000000 8.570631 2.745517 3.701945 3.638052 4.040678 1.427415 2.475441 1.401896 0.000000 10.710436 4.820750 2.449985 4.447871 6.137194 2.478820 1.429698 2.467033 2.825688 0.000000 9.457647 3.706577 1.396698 3.075764 5.113241 2.854998 2.464499 1.444377 2.449145 1.398878 0.000000 4.163833 2.462111 5.857647 3.203958 1.383928 5.941016 6.914435 4.306493 4.566684 6.728421 5.573871 0.000000 2.822503 3.779038 7.143894 4.368633 2.487551 7.369898 8.365623 5.741366 6.004911 8.162621 6.975277 1.452230 0.000000 4.648142 1.409914 5.225288 2.793708 2.426588 5.457971 6.386435 3.688053 4.042101 6.146595 4.958230 1.438900 2.489713 0.000000 10.516094 5.033313 5.684330 6.117643 5.944312 1.434145 2.488898 3.790853 2.501733 3.786708 4.289004 6.620517 7.977388 6.228653 0.000000 12.335874 6.415544 4.958887 6.637214 7.537511 2.481753 1.434217 4.303996 3.778985 2.509268 3.786543 8.272091 9.717840 7.772257 2.842647 0.000000 6.903868 1.450230 2.859852 1.239431 3.003845 3.825846 4.354693 1.485838 2.498298 3.831969 2.555943 3.108447 4.474008 2.450771 4.998266 5.788148 0.000000 1.830179 4.226817 7.736065 4.997315 3.758604 8.159500 9.151393 6.445984 6.763473 8.900943 7.663803 2.470471 1.430458 2.818299 8.777311 10.525626 5.108016 0.000000 4.115528 2.417859 6.043553 3.729917 3.707140 6.507070 7.410148 4.742155 5.127066 7.125789 5.918795 2.464912 2.859605 1.392741 7.242272 8.783384 3.512727 2.437150 0.000000 11.908107 6.388745 6.506801 7.328842 7.267184 2.459330 2.857048 4.934893 3.772955 4.286298 5.131762 7.999729 9.357651 7.613511 1.396213 2.458599 6.253632 10.173101 8.612344 0.000000 12.754522 6.981154 6.196093 7.549024 7.973700 2.843677 2.459325 5.138050 4.270809 3.779008 4.923736 8.736639 10.149751 8.294313 2.449796 1.397196 6.583735 10.973843 9.303348 1.432586 0.000000 3.173302 4.925194 7.974282 5.227133 2.855878 8.089563 9.083137 6.602655 6.803445 8.921465 7.791269 2.463256 1.432431 3.778564 8.620803 10.385560 5.427578 2.536631 4.290562 9.957303 10.769481 0.000000 2.776810 3.729470 7.284217 4.759735 4.237217 7.810022 8.757904 6.056201 6.419032 8.474100 7.236816 2.854522 2.470580 2.446190 8.475404 10.133839 4.748465 1.391752 1.427618 9.861088 10.617027 3.804624 0.000000 4.567687 5.070605 7.711985 5.164628 2.446491 7.599663 8.552774 6.311305 6.432739 8.452801 7.435165 2.785327 2.442237 4.224186 8.089969 9.783368 5.332950 3.784357 5.084764 9.356982 10.136179 1.395226 4.911003 0.000000 5.439925 4.141588 6.542531 4.218608 1.344911 6.230865 7.153182 5.038592 5.114261 7.090413 6.145688 2.338991 2.797121 3.648834 6.763008 8.367005 4.237789 4.223287 4.803066 8.011779 8.738493 2.437580 5.040477 1.431541 0.000000 7.843371 2.380092 4.568724 3.851401 3.495168 2.187316 3.470481 2.146462 1.093690 3.919219 3.435040 3.941840 5.321646 3.493083 2.741900 4.664438 2.675581 6.071927 4.578134 4.131467 4.920020 6.120542 5.785259 5.815550 4.576218 0.000000 11.621382 5.799278 2.703954 5.161897 7.093498 3.471922 2.184060 3.463402 3.924038 1.098411 2.166323 7.687136 9.101901 7.099917 4.668681 2.740382 4.719263 9.825643 8.034893 4.929521 4.130605 9.844210 9.379473 9.356118 8.002537 5.017570 0.000000 9.937211 4.846075 6.288060 6.253275 5.594287 2.185366 3.477281 4.127438 2.729258 4.660996 4.922168 6.211383 7.482239 5.890768 1.096332 3.938963 5.093758 8.260784 6.867122 2.169088 3.449361 8.099466 8.009306 7.615954 6.373363 2.512032 5.620536 0.000000 13.138019 7.184987 5.096476 7.140004 8.334269 3.474380 2.188812 4.947491 4.659998 2.744963 4.138092 9.071015 10.521027 8.550599 3.939117 1.096477 6.414896 11.322078 9.542006 3.454437 2.167730 11.188102 10.907894 10.571532 9.150339 5.620495 2.517863 5.035437 0.000000 4.970184 2.632988 5.935416 4.026011 4.576306 6.486550 7.310198 4.772169 5.182721 6.999171 5.839110 3.450907 3.952959 2.151178 7.245959 8.650479 3.700516 3.428714 1.093376 8.566421 9.196174 5.383725 2.193525 6.146196 5.762768 4.740209 7.862946 6.937461 9.371144 0.000000 12.440787 7.160173 7.585015 8.266334 7.915976 3.454617 3.951980 5.911741 4.664824 5.381322 6.202685 8.647030 9.946234 8.312895 2.166707 3.443069 7.162088 10.757046 9.281255 1.095045 2.191530 10.496007 10.476210 9.883233 8.586851 4.842325 6.006553 2.506242 4.349384 9.252036 0.000000 13.835780 8.073789 7.116306 8.608913 9.031973 3.939348 3.452607 6.209726 5.366535 4.669166 5.901597 9.820057 11.227812 9.387736 3.435587 2.163683 7.665309 12.060325 10.386918 2.189626 1.095735 11.820618 11.702094 11.151279 9.752558 5.998419 4.837677 4.347166 2.497031 10.259247 2.512070 0.000000 2.724586 5.903832 8.972346 6.186804 3.950090 9.169763 10.173724 7.667263 7.878645 9.998883 8.846759 3.459779 2.185875 4.668213 9.672433 11.477497 6.449948 2.790366 4.948301 11.009235 11.847706 1.094222 4.174986 2.175412 3.443539 7.171860 10.912630 9.112706 12.281711 6.028797 11.517990 12.896372 0.000000 2.893718 4.604277 8.032127 5.630418 5.330220 8.665265 9.592063 6.920505 7.297925 9.285775 8.049616 3.947741 3.459035 3.432685 9.316351 10.956520 5.636541 2.161479 2.189165 10.686295 11.440142 4.694796 1.093234 5.893080 6.113119 6.678571 10.162826 8.842128 11.715793 2.526368 11.285560 12.516326 4.886689 0.000000 5.195864 6.123965 8.545909 6.090125 3.416021 8.376836 9.303858 7.209159 7.293453 9.231403 8.272506 3.878063 3.445916 5.316744 8.803774 10.475324 6.305355 4.700163 6.164317 10.010948 10.788653 2.173386 5.909725 1.094037 2.190248 6.697602 10.104138 8.324859 11.248593 7.232066 10.491387 11.767472 2.530701 6.848110 0.000000 6.510555 4.732577 6.608534 4.633245 2.076576 6.062911 6.912636 5.147795 5.130918 6.919896 6.129307 3.317659 3.893137 4.502205 6.534497 8.023566 4.613355 5.318281 5.750526 7.678508 8.356503 3.432671 6.097598 2.198354 1.096182 4.702669 7.789674 6.211890 8.780332 6.650107 8.232271 9.320098 4.357374 7.178610 2.525762 0.000000 10.410626 5.150095 0.990375 3.774186 6.471602 4.718672 3.932254 3.268174 4.422128 2.509525 1.977098 6.834054 8.111398 6.213886 6.131505 4.927851 3.845696 8.705163 7.003889 6.779386 6.260717 8.907641 8.242429 8.598354 7.414064 5.373907 2.333954 6.854282 4.848690 6.847955 7.873402 7.082387 9.901040 8.963244 9.391461 7.402985 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4809450 0.0900818 0.0860845</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= 262 262 262 262 262 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 15931 NPrTT= 82370 LenC2= 12956 LenP2D= 40697.</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= 282 RedAO= T EigKep= 3.18D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 262 262 262 262 262 MxSgAt= 37 MxSgA2= 37.</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">-1507.97706301495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.94459273962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032470275326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.16359528262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219002542996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.60066441355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.562930869070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.31484737650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.714182962950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35065371580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035806339302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35874295577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008089239967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925178605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000508830279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35931472923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062943182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35932729586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012566632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925113119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076164669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925076162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000369578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925139759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000635974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925170479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925179477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925179902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925179929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925179932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.35925179928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1508.35925180</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.503920613769e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.734080232105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.623987096360e+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=807737688.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260580 IEndB=      260580 NGot=   939524096 MDV=   143118861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118861 LenY=   143038896</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=  39903 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">6.01712629e-01 -2.76343511e-01 3.30999606e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040677781 0.001930327 -0.001482860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004880018 -0.005598924 0.009880458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024557216 0.012825407 -0.004298971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017178011 0.005638297 -0.006569846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015614408 -0.026768929 -0.016344578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008396467 -0.008595882 0.003634069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007002268 0.011887444 -0.006045292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015954379 -0.025048613 0.017522850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005928299 0.000549245 0.000378371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005753463 0.004845603 -0.002456089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036014850 0.007745836 -0.008462454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012832307 -0.007395393 -0.004703011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029807204 0.001317261 -0.000367597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025287034 0.024686231 0.021384107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011024442 -0.018083287 0.008727223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022610916 -0.005307169 0.002500967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011861364 0.005713465 -0.014170480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027619350 0.017520710 0.012785424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012229272 -0.002145100 0.001237265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017139918 -0.018963400 0.010285257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014356654 0.019184108 -0.010155068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017492866 -0.016536475 -0.011419522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018402220 0.004778867 0.002828565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026978823 0.003161855 0.000148083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042485560 -0.000562137 0.002306947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004970330 0.000602897 0.000852000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004662009 0.004199096 -0.002095637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005502196 -0.002457124 0.001270539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711691 0.005146498 -0.002671165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005404659 0.001733542 0.000704184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879040 -0.005292134 0.002743042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006435224 -0.000498396 0.000121472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005172698 0.005860479 0.003346930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004549901 0.002778656 0.001345326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003166619 -0.004751462 -0.003229438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003947565 -0.005918192 -0.003566385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009434373 0.011816790 -0.005964687</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042485560</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013001636</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">-1508.39092742160</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103325139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105829786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103106063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002190753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103051173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000548899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102982845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000683282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103077134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000942891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103090438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103094763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103094958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103094984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39103094985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1508.39103095</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.502063200625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.677943104956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.597119952111e+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=807737688.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260580 IEndB=      260580 NGot=   939524096 MDV=   143118861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118861 LenY=   143038896</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=  39903 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="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-100.712078 -18.806220 -18.801605 -18.760150 -14.012813 -10.031808 -9.985698 -9.978792 -9.978054 -9.962177 -9.950672 -9.947418 -9.936211 -9.933876 -9.933599 -9.931588 -9.929057 -9.928207 -9.924176 -9.921962 -9.917326 -9.916829 -9.915339 -9.914415 -9.913159 -9.191038 -7.016712 -7.003068 -7.002841 -1.008248 -0.983388 -0.939943 -0.880883 -0.817178 -0.806532 -0.768019 -0.758345 -0.745203 -0.716643 -0.704446 -0.695062 -0.675631 -0.661940 -0.609224 -0.599327 -0.596389 -0.588809 -0.556875 -0.549965 -0.523800 -0.506030 -0.495641 -0.487197 -0.478630 -0.473043 -0.451911 -0.428440 -0.426397 -0.420644 -0.415561 -0.407619 -0.402631 -0.397674 -0.389727 -0.384997 -0.382648 -0.378065 -0.373317 -0.362728 -0.358610 -0.349583 -0.340335 -0.337321 -0.336425 -0.334554 -0.329721 -0.309119 -0.304292 -0.293684 -0.279857 -0.278578 -0.274809 -0.262832 -0.260868 -0.248275 -0.230751 -0.221751 -0.218076 -0.208696 -0.196218 -0.100381 -0.091865 -0.066142 -0.059892 -0.030558 -0.025073 -0.022198 -0.012620 0.022928 0.025222 0.054159 0.067440 0.093732 0.103089 0.105515 0.109497 0.114369 0.120997 0.124383 0.125222 0.126965 0.131594 0.134812 0.144961 0.156528 0.165638 0.173422 0.179323 0.195464 0.198105 0.203651 0.207161 0.210113 0.217847 0.226932 0.228336 0.235669 0.239654 0.242819 0.252779 0.257071 0.259635 0.265265 0.266985 0.278905 0.287340 0.296030 0.301583 0.304762 0.313998 0.316812 0.319972 0.324157 0.330743 0.331999 0.339078 0.348697 0.348988 0.352134 0.353935 0.357147 0.359372 0.361110 0.364519 0.368224 0.373584 0.378353 0.384029 0.389933 0.393668 0.396923 0.400173 0.404775 0.407808 0.410516 0.411779 0.427032 0.428726 0.429082 0.436279 0.439359 0.446361 0.454260 0.459126 0.465134 0.485916 0.490535 0.501007 0.513511 0.520164 0.539251 0.545654 0.549886 0.552845 0.560253 0.578887 0.581729 0.584978 0.595910 0.604702 0.606805 0.619368 0.632905 0.647552 0.649274 0.665584 0.679859 0.686240 0.691730 0.698491 0.701676 0.719204 0.724484 0.735928 0.752766 0.772886 0.783318 0.792386 0.797127 0.810231 0.833626 0.837163 0.867509 0.876608 0.897054 0.900694 0.909236 0.923312 0.940302 0.950656 0.957491 0.963602 0.971072 0.988038 0.993049 1.001329 1.012719 1.031943 1.036838 1.058149 1.093434 1.102934 1.115175 1.121925 1.139695 1.148299 1.158258 1.177727 1.198338 1.204267 1.228491 1.241292 1.280259 1.299074 1.340622 1.375531 1.405408 1.420264 1.453741 1.505084 1.711718 1.726084 1.784432 5.871226 5.907124 5.922352 8.828650 22.239406 22.277642 22.445883 22.446461 22.515914 22.530347 22.560732 22.563120 22.571189 22.586339 22.624300 22.652357 22.669386 22.672440 22.698241 22.712166 22.742978 22.754658 22.766513 22.787361 31.545970 41.512186 41.551670 41.565742 217.734054</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">137.016875 29.114997 29.116400 29.116149 22.045369 15.956358 15.955840 15.955056 15.955251 15.952853 15.955253 15.953045 15.954345 15.952759 15.954649 15.953907 15.954959 15.954140 15.953021 15.952818 15.955871 15.953027 15.954281 15.954551 15.955874 21.398214 20.479343 20.497632 20.497388 2.484398 2.579678 2.790265 1.850477 1.998659 1.521934 2.053097 1.742303 1.825555 1.633749 1.689863 1.725744 1.961637 1.782392 1.779604 1.572922 1.579460 1.675066 1.706759 1.450762 1.588320 1.714841 1.593287 1.490537 1.314342 1.173078 1.694758 1.446936 1.541189 1.413675 1.583590 1.433324 1.835577 1.456503 1.358208 1.290220 1.310762 1.429474 1.312940 1.956865 1.471543 1.490131 1.750749 1.351336 1.506614 1.531392 1.843289 1.938394 1.440284 1.759851 1.358989 2.360190 1.837506 1.578279 1.823850 1.225289 2.252224 1.615425 1.870142 1.822596 1.490551 1.593026 1.640203 1.479281 1.726868 1.714962 2.713622 1.658567 1.701763 1.702107 1.490564 2.044386 2.229466 1.542871 1.292365 1.281626 1.742289 1.579676 1.753508 1.662091 1.139753 1.277139 1.243975 1.310284 1.450010 1.650317 2.120693 1.910247 1.707000 1.601560 1.526085 1.151302 1.554881 1.507735 1.662590 1.540060 1.175097 1.298378 1.428254 1.309880 1.329342 1.305592 1.422036 1.649884 1.653676 1.307694 1.357557 1.548443 1.478277 1.801441 1.912637 2.135283 1.492536 1.410471 1.950087 1.843353 1.699453 1.533361 1.764309 1.830504 1.888167 1.565469 2.160721 1.803963 1.818583 1.792513 1.744705 1.800209 1.702963 1.929210 1.689367 1.589577 2.038428 1.750996 1.763499 2.000202 1.950488 2.050161 2.087952 1.997143 2.029914 2.208808 2.138889 2.174758 1.916862 2.131922 2.174616 1.596917 2.440465 2.474434 1.911146 1.891705 2.156405 2.152481 2.151668 2.521578 2.281253 2.431964 2.272508 2.662738 2.659337 2.892588 2.428347 2.899579 2.951854 2.369454 2.815885 2.782388 2.613770 2.775840 2.705408 2.569280 2.645722 2.234794 2.550225 2.355396 2.360440 2.296016 2.374266 2.471302 2.746676 2.483709 2.455184 2.896961 2.607372 2.791366 2.797530 2.846650 2.895420 2.847241 2.868665 2.894469 2.742886 2.935125 2.850136 2.868913 2.898807 3.008759 2.980696 2.973054 2.803788 2.934904 2.917697 2.863642 2.888495 2.668482 2.949086 2.710913 2.830535 2.974847 3.358105 2.900716 2.798929 2.939043 3.110362 2.836072 2.913475 2.953818 2.945509 2.895303 4.068663 5.117956 5.123267 5.454210 16.518111 16.576615 16.513333 34.875311 57.410373 57.408946 57.408046 57.407013 57.408362 57.403528 57.402727 57.398413 57.406716 57.407442 57.403835 57.399701 57.401452 57.403044 57.400519 57.391007 57.399263 57.388159 57.382110 57.379529 80.068858 105.845971 105.845292 105.839654 561.957223</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.502063200625D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6105S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T10:35:15.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.011206 -0.291512 -0.376000 -0.182433 0.009689 0.438452 0.462163 0.151200 -0.523876 -0.662960 0.164135 -0.098772 0.609420 0.356350 -0.438623 -0.434000 0.117728 -0.488092 -0.355306 -0.252415 -0.244933 -0.317099 -0.219213 -0.181126 -0.382631 0.285967 0.227304 0.251569 0.242958 0.264402 0.236109 0.235674 0.267790 0.261415 0.243293 0.253992 0.358171</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="85">-10.03181 -9.98570 -9.97879 -9.97805 -9.96218 -9.95067 -9.94742 -9.93621 -9.93388 -9.93360 -9.93159 -9.92906 -9.92821 -9.92418 -9.92196 -9.91733 -9.91683 -9.91534 -9.91441 -9.91316 -9.19104 -7.01671 -7.00307 -7.00284 -1.00825 -0.98339 -0.93994 -0.88088 -0.81718 -0.80653 -0.76802 -0.75834 -0.74520 -0.71664 -0.70445 -0.69506 -0.67563 -0.66194 -0.60922 -0.59933 -0.59639 -0.58881 -0.55687 -0.54996 -0.52380 -0.50603 -0.49564 -0.48720 -0.47863 -0.47304 -0.45191 -0.42844 -0.42640 -0.42064 -0.41556 -0.40762 -0.40263 -0.39767 -0.38973 -0.38500 -0.38265 -0.37807 -0.37332 -0.36273 -0.35861 -0.34958 -0.34034 -0.33732 -0.33643 -0.33455 -0.32972 -0.30912 -0.30429 -0.29368 -0.27986 -0.27858 -0.27481 -0.26283 -0.26087 -0.24828 -0.23075 -0.22175 -0.21808 -0.20870 -0.19622</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.10038 -0.09187 -0.06614 -0.05989 -0.03056 -0.02507 -0.02220 -0.01262 0.02293 0.02522 0.05416 0.06744 0.09373 0.10309 0.10551 0.10950 0.11437 0.12100 0.12438 0.12522 0.12696 0.13159 0.13481 0.14496 0.15653 0.16564 0.17342 0.17932 0.19546 0.19810 0.20365 0.20716 0.21011 0.21785 0.22693 0.22834 0.23567 0.23965 0.24282 0.25278 0.25707 0.25964 0.26527 0.26699 0.27890 0.28734 0.29603 0.30158 0.30476 0.31400 0.31681 0.31997 0.32416 0.33074 0.33200 0.33908 0.34870 0.34899 0.35213 0.35393 0.35715 0.35937 0.36111 0.36452 0.36822 0.37358 0.37835 0.38403 0.38993 0.39367 0.39692 0.40017 0.40478 0.40781 0.41052 0.41178 0.42703 0.42873 0.42908 0.43628 0.43936 0.44636 0.45426 0.45913 0.46513 0.48592 0.49054 0.50101 0.51351 0.52016 0.53925 0.54565 0.54989 0.55285 0.56025 0.57889 0.58173 0.58498 0.59591 0.60470 0.60680 0.61937 0.63290 0.64755 0.64927 0.66558 0.67986 0.68624 0.69173 0.69849 0.70168 0.71920 0.72448 0.73593 0.75277 0.77289 0.78332 0.79239 0.79713 0.81023 0.83363 0.83716 0.86751 0.87661 0.89705 0.90069 0.90924 0.92331 0.94030 0.95066 0.95749 0.96360 0.97107 0.98804 0.99305 1.00133 1.01272 1.03194 1.03684 1.05815 1.09343 1.10293 1.11517 1.12193 1.13970 1.14830 1.15826 1.17773 1.19834 1.20427 1.22849 1.24129 1.28026 1.29907 1.34062 1.37553 1.40541 1.42026 1.45374 1.50508 1.71172 1.72608 1.78443 5.87123 5.90712 5.92235 8.82865 22.23941 22.27764 22.44588 22.44646 22.51591 22.53035 22.56073 22.56312 22.57119 22.58634 22.62430 22.65236 22.66939 22.67244 22.69824 22.71217 22.74298 22.75466 22.76651 22.78736 31.54597 41.51219 41.55167 41.56574 217.73405</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">23  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">24  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">25  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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="282">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">0.74383 1.22402 0.97472 1.01005 1.08867 0.92683 1.78202 1.80278 1.80266 0.22900 0.22746 0.22754 0.65855 0.92195 0.91972 0.57525 0.96591 0.96663 1.13235 0.85931 0.94301 0.92031 1.02129 1.27213 1.13792 0.23960 0.46950 0.33129 1.13232 0.85940 0.95220 0.89824 1.16941 1.09881 1.18332 0.36772 0.33546 0.39557 1.13255 0.85909 0.98093 0.85891 1.23634 1.01603 1.11826 0.34130 0.32632 0.29029 1.15976 0.83025 0.88807 0.76074 1.15791 0.89245 0.87108 0.27700 0.05943 0.10848 1.17432 0.81382 0.75205 0.44247 0.91264 0.86968 0.83746 -0.21776 -0.02335 0.02970 1.17437 0.81383 0.75791 0.43833 0.92149 0.85666 0.82154 -0.18511 -0.05733 0.00655 1.17426 0.81388 0.74648 0.47894 0.87585 0.88900 0.86818 -0.07627 -0.03473 0.07604 1.17439 0.81381 0.75410 0.61276 0.93716 0.85882 0.80823 0.12016 0.21151 0.22265 1.17426 0.81403 0.73743 0.57685 0.90483 0.88424 0.86324 0.18392 0.23246 0.25351 1.17445 0.81382 0.77067 0.35436 0.94634 0.78124 0.79902 0.04480 0.05903 0.11240 1.17434 0.81377 0.76041 0.41739 0.89661 0.85415 0.83966 0.13411 0.09412 0.14646 1.17432 0.81384 0.75465 0.41254 0.90376 0.86736 0.84880 -0.36863 -0.01445 0.00971 1.17441 0.81388 0.77189 0.30831 0.75770 0.89428 0.88795 -0.08394 0.01065 0.09881 1.17439 0.81400 0.75429 0.55652 0.93497 0.85373 0.82006 0.14812 0.16088 0.20734 1.17437 0.81403 0.75143 0.54955 0.91052 0.87024 0.83642 0.10476 0.18342 0.22365 1.17465 0.81375 0.80257 0.28796 0.89939 0.75392 0.77701 0.10781 0.16043 0.09214 1.17447 0.81382 0.73900 0.75756 0.74347 0.90517 0.88956 -0.03995 0.19250 0.20044 1.17436 0.81406 0.75249 0.56835 0.90887 0.86569 0.84980 0.07702 0.19007 0.19519 1.17440 0.81415 0.75326 0.53135 0.91136 0.86991 0.82730 -0.01047 0.18423 0.19148 1.17443 0.81413 0.75609 0.53520 0.93406 0.85314 0.81158 0.14086 0.08418 0.13124 1.17440 0.81401 0.75822 0.53760 0.95911 0.83324 0.81228 0.18206 0.10503 0.12589 1.17437 0.81408 0.75346 0.52706 0.91392 0.85773 0.84628 0.04534 0.12668 0.17155 1.17440 0.81413 0.75680 0.51711 0.91209 0.86382 0.83750 -0.04272 0.17108 0.16836 1.17443 0.81414 0.77199 0.50336 0.92700 0.83510 0.81734 0.16524 0.17400 0.18957 0.51002 0.21069 0.51255 0.25885 0.51557 0.23596 0.51588 0.24434 0.50982 0.22793 0.51564 0.25278 0.51584 0.25466 0.51066 0.22217 0.51068 0.23023 0.51286 0.25291 0.51588 0.23603 0.48383 0.15687</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.047601 -0.326708 -0.392449 -0.160026 -0.005177 0.408984 0.451749 0.188370 -0.513584 -0.624770 0.143863 -0.131018 0.598111 0.366052 -0.424295 -0.418381 0.130385 -0.376029 -0.395893 -0.246972 -0.234910 -0.301843 -0.230464 -0.172566 -0.372166 0.279287 0.228595 0.248471 0.239777 0.262249 0.231585 0.229494 0.267170 0.259090 0.234222 0.248088 0.359309</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.08959695e+00 -6.01971911e-01 8.98699103e-02</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">2.7695 -1.5301 0.2284</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1723</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.7808 -137.4620 -144.7067</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.8823 -4.9334 2.6954</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2024 -1.4788 -8.7236 9.8823 -4.9334 2.6954</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">282.7109 -11.3339 -31.3214 54.6887 -15.9831 -60.8634 45.7702 0.3815 -14.9969 -80.1520</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12779.4219 -1704.2290 -1200.4495 205.5697 316.1957 188.0172 19.5441 237.9508 35.0951 -2283.5525 -2379.8201 -381.0192 -62.3013 79.9926 71.6557</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">-1508.3910309</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.137E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.051E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.5852139,-1.099453,-6.4857609,7.3472746,-3.6678944,2.0039692</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H12Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.089597 -0.6019719 0.0898699</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="-6.56305946"
                        y3="0.24190169"
                        z3="1.12112253">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000094788 -0.000001036 0.000015560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000110422 -0.000007909 0.000070917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039974 -0.000010540 -0.000006021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001482 0.000024430 0.000023469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017614 -0.000000028 0.000007915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020771 0.000019309 -0.000018880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013592 -0.000025523 0.000022333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012340 0.000033068 -0.000035860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010507 -0.000002809 0.000013913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018715 0.000002684 -0.000006380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000071483 -0.000004490 0.000017321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031660 0.000030410 0.000023953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000028342 0.000004608 -0.000010209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000051967 -0.000042686 -0.000031285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021171 0.000009548 -0.000004235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015470 0.000020769 -0.000016002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000088444 -0.000018927 -0.000079334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000164135 -0.000018189 -0.000034447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018809 -0.000002037 -0.000001319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016874 0.000009889 -0.000016883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008952 -0.000014416 0.000013487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003497 0.000006521 0.000021736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000063656 0.000007292 0.000017727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014631 0.000008185 -0.000004947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000024538 -0.000018086 0.000018298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009097 -0.000004699 -0.000003548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005277 -0.000001806 -0.000001285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010259 -0.000001379 -0.000001292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000059 -0.000005965 0.000002253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008153 -0.000002648 0.000004489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000081 0.000003303 -0.000003982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004228 0.000000487 -0.000004448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006570 0.000000760 -0.000001114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000014304 -0.000002660 -0.000000439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004969 0.000002702 0.000003427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004170 0.000007624 -0.000001714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008980 -0.000005753 0.000006827</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.54442351"
                        y3="0.84161046"
                        z3="0.81095436"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.06673261"
                        y3="2.71734816"
                        z3="-1.85459875"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.54315137"
                        y3="1.73053079"
                        z3="-1.36641686"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.78482998"
                        y3="-1.11558442"
                        z3="-0.75506977"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.33662248"
                        y3="-0.59865811"
                        z3="0.48119073"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.31154618"
                        y3="0.13972213"
                        z3="-0.29658769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.53986694"
                        y3="0.88249295"
                        z3="-0.3592596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.96816225"
                        y3="-0.19631246"
                        z3="0.42690513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.86944823"
                        y3="1.24785154"
                        z3="-1.08439088"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52089004"
                        y3="1.61765764"
                        z3="-1.12303469"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58047902"
                        y3="-0.30580931"
                        z3="0.03642467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.02264259"
                        y3="-0.45947265"
                        z3="0.11073721"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.94886528"
                        y3="0.71836487"
                        z3="0.82545249"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.76918313"
                        y3="-1.70957461"
                        z3="1.27839064"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.68680622"
                        y3="-0.26363211"
                        z3="-0.24233675"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.09236331"
                        y3="1.2081137"
                        z3="-0.43938393"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.74474277"
                        y3="0.40522511"
                        z3="0.9922589"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6945813"
                        y3="1.53290738"
                        z3="1.6740729"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.11489128"
                        y3="-2.08012203"
                        z3="1.31265127"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.0786973"
                        y3="-1.34929383"
                        z3="0.5450117"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.61735096"
                        y3="-1.47650098"
                        z3="-0.70402337"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.11043516"
                        y3="1.37390287"
                        z3="1.7644582"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.80372011"
                        y3="-2.2721041"
                        z3="-1.51128741"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.38788273"
                        y3="-2.06109814"
                        z3="-1.49744191"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.2165399"
                        y3="-0.74862609"
                        z3="0.99801981"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.60954172"
                        y3="1.81829005"
                        z3="-1.66177077"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.02451706"
                        y3="-2.26367368"
                        z3="1.86182061"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.42951511"
                        y3="0.29128616"
                        z3="-0.8277515"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.18565642"
                        y3="2.29920541"
                        z3="2.26505024"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.44012751"
                        y3="-2.92870059"
                        z3="1.92360017"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.13220604"
                        y3="-1.64866266"
                        z3="0.57865836"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.70265681"
                        y3="-1.61362373"
                        z3="-0.67890539"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.69087848"
                        y3="2.01799457"
                        z3="2.43033571"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.22859806"
                        y3="-3.05464738"
                        z3="-2.14691386"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.73020652"
                        y3="-2.68533591"
                        z3="-2.11340063"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.81640323"
                        y3="3.15282731"
                        z3="-2.33334188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.67189999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12ClNO3/c21-16-7-8-18(19-14(16)6-3-9-22-19)25-20(24)15-10-12-4-1-2-5-13(12)11-17(15)23/h1-11,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,24,15,16,22,23,19,25,9,10,6,7,13,8,18,11,14,12,17,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:37ClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7;s3s8s10;s5;s12;s2s12;s6;s7;s2s4s8;s1s13;s14;s15;s16s20;s13;s18s19;s22;s5s24;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25;s3;/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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114116</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H12ClNO3)]</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="-6.56306"
                        y3="0.2419"
                        z3="1.12112"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.54442"
                        y3="0.84161"
                        z3="0.81095"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.06673"
                        y3="2.71735"
                        z3="-1.8546"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.54315"
                        y3="1.73053"
                        z3="-1.36642"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.78483"
                        y3="-1.11558"
                        z3="-0.75507"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.33662"
                        y3="-0.59866"
                        z3="0.48119"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.31155"
                        y3="0.13972"
                        z3="-0.29659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.53987"
                        y3="0.88249"
                        z3="-0.35926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.96816"
                        y3="-0.19631"
                        z3="0.42691"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.86945"
                        y3="1.24785"
                        z3="-1.08439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52089"
                        y3="1.61766"
                        z3="-1.12304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58048"
                        y3="-0.30581"
                        z3="0.03643"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.02264"
                        y3="-0.45947"
                        z3="0.11074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.94887"
                        y3="0.71837"
                        z3="0.82545"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.76918"
                        y3="-1.70958"
                        z3="1.27839"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.68681"
                        y3="-0.26363"
                        z3="-0.24234"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.09236"
                        y3="1.20811"
                        z3="-0.43938"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.74474"
                        y3="0.40523"
                        z3="0.99226"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.69458"
                        y3="1.53291"
                        z3="1.67407"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.11489"
                        y3="-2.08012"
                        z3="1.31265"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.0787"
                        y3="-1.34929"
                        z3="0.54501"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.61735"
                        y3="-1.4765"
                        z3="-0.70402"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.11043"
                        y3="1.3739"
                        z3="1.76446"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.80372"
                        y3="-2.2721"
                        z3="-1.51129"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.38788"
                        y3="-2.0611"
                        z3="-1.49744"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.21654"
                        y3="-0.74863"
                        z3="0.99802"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.60954"
                        y3="1.81829"
                        z3="-1.66177"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.02452"
                        y3="-2.26367"
                        z3="1.86182"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.42952"
                        y3="0.29129"
                        z3="-0.82775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.18566"
                        y3="2.29921"
                        z3="2.26505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.44013"
                        y3="-2.9287"
                        z3="1.9236"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.13221"
                        y3="-1.64866"
                        z3="0.57866"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.70266"
                        y3="-1.61362"
                        z3="-0.67891"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.69088"
                        y3="2.01799"
                        z3="2.43034"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.2286"
                        y3="-3.05465"
                        z3="-2.14691"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.73021"
                        y3="-2.68534"
                        z3="-2.1134"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.8164"
                        y3="3.15283"
                        z3="-2.33334"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
               </bondArray>
               <formula concise="C 20 H 12 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.67189999999977</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/C20H12ClNO3/c21-16-7-8-18(19-14(16)6-3-9-22-19)25-20(24)15-10-12-4-1-2-5-13(12)11-17(15)23/h1-11,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,24,15,16,22,23,19,25,9,10,6,7,13,8,18,11,14,12,17,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:37ClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7;s3s8s10;s5;s12;s2s12;s6;s7;s2s4s8;s1s13;s14;s15;s16s20;s13;s18s19;s22;s5s24;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25;s3;/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-27981.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=000114116-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000114116</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000213 0.000048 0.066176 0.028421</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">-6.654179e-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">2070.3689752821</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-6.563059"
                                 y3="0.241902"
                                 z3="1.121123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.544424"
                                 y3="0.84161"
                                 z3="0.810954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.066733"
                                 y3="2.717348"
                                 z3="-1.854599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.543151"
                                 y3="1.730531"
                                 z3="-1.366417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.78483"
                                 y3="-1.115584"
                                 z3="-0.75507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.336622"
                                 y3="-0.598658"
                                 z3="0.481191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.311546"
                                 y3="0.139722"
                                 z3="-0.296588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.539867"
                                 y3="0.882493"
                                 z3="-0.35926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.968162"
                                 y3="-0.196312"
                                 z3="0.426905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.869448"
                                 y3="1.247852"
                                 z3="-1.084391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.52089"
                                 y3="1.617658"
                                 z3="-1.123035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.580479"
                                 y3="-0.305809"
                                 z3="0.036425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.022643"
                                 y3="-0.459473"
                                 z3="0.110737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.948865"
                                 y3="0.718365"
                                 z3="0.825452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.769183"
                                 y3="-1.709575"
                                 z3="1.278391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.686806"
                                 y3="-0.263632"
                                 z3="-0.242337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.092363"
                                 y3="1.208114"
                                 z3="-0.439384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.744743"
                                 y3="0.405225"
                                 z3="0.992259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.694581"
                                 y3="1.532907"
                                 z3="1.674073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.114891"
                                 y3="-2.080122"
                                 z3="1.312651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.078697"
                                 y3="-1.349294"
                                 z3="0.545012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.617351"
                                 y3="-1.476501"
                                 z3="-0.704023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.110435"
                                 y3="1.373903"
                                 z3="1.764458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.80372"
                                 y3="-2.272104"
                                 z3="-1.511287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.387883"
                                 y3="-2.061098"
                                 z3="-1.497442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.21654"
                                 y3="-0.748626"
                                 z3="0.99802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.609542"
                                 y3="1.81829"
                                 z3="-1.661771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.024517"
                                 y3="-2.263674"
                                 z3="1.861821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.429515"
                                 y3="0.291286"
                                 z3="-0.827751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.185656"
                                 y3="2.299205"
                                 z3="2.26505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.440128"
                                 y3="-2.928701"
                                 z3="1.9236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.132206"
                                 y3="-1.648663"
                                 z3="0.578658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.702657"
                                 y3="-1.613624"
                                 z3="-0.678905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.690878"
                                 y3="2.017995"
                                 z3="2.430336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.228598"
                                 y3="-3.054647"
                                 z3="-2.146914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.730207"
                                 y3="-2.685336"
                                 z3="-2.113401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.816403"
                                 y3="3.152827"
                                 z3="-2.333342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 12 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.67189999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12ClNO3/c21-16-7-8-18(19-14(16)6-3-9-22-19)25-20(24)15-10-12-4-1-2-5-13(12)11-17(15)23/h1-11,23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,24,15,16,22,23,19,25,9,10,6,7,13,8,18,11,14,12,17,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:37ClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7;s3s8s10;s5;s12;s2s12;s6;s7;s2s4s8;s1s13;s14;s15;s16s20;s13;s18s19;s22;s5s24;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.056387 0.000000 9.458122 4.176327 0.000000 6.681554 2.351835 2.832600 0.000000 5.309834 2.796721 5.543904 3.164788 0.000000 9.955890 4.152786 4.250227 4.887885 5.293848 0.000000 10.967104 5.029885 3.756426 5.219511 6.241138 1.449352 0.000000 8.261919 2.390678 2.424937 2.464244 3.899050 2.475580 2.870164 0.000000 8.570630 2.745517 3.701944 3.638052 4.040678 1.427414 2.475441 1.401896 0.000000 10.710436 4.820750 2.449984 4.447870 6.137193 2.478820 1.429698 2.467033 2.825688 0.000000 9.457647 3.706577 1.396697 3.075764 5.113241 2.854998 2.464500 1.444377 2.449145 1.398878 0.000000 4.163832 2.462110 5.857647 3.203959 1.383928 5.941015 6.914434 4.306493 4.566684 6.728421 5.573871 0.000000 2.822502 3.779038 7.143895 4.368634 2.487551 7.369898 8.365623 5.741366 6.004911 8.162622 6.975277 1.452230 0.000000 4.648142 1.409913 5.225288 2.793707 2.426587 5.457970 6.386435 3.688053 4.042100 6.146594 4.958229 1.438900 2.489714 0.000000 10.516093 5.033314 5.684330 6.117644 5.944312 1.434146 2.488899 3.790853 2.501733 3.786709 4.289005 6.620517 7.977388 6.228653 0.000000 12.335874 6.415544 4.958887 6.637214 7.537510 2.481753 1.434217 4.303995 3.778985 2.509269 3.786543 8.272091 9.717840 7.772256 2.842647 0.000000 6.903868 1.450230 2.859853 1.239430 3.003845 3.825846 4.354694 1.485839 2.498298 3.831969 2.555944 3.108447 4.474009 2.450770 4.998266 5.788148 0.000000 1.830179 4.226817 7.736066 4.997316 3.758604 8.159499 9.151393 6.445984 6.763473 8.900943 7.663804 2.470471 1.430459 2.818300 8.777311 10.525626 5.108016 0.000000 4.115528 2.417859 6.043553 3.729918 3.707140 6.507069 7.410147 4.742155 5.127065 7.125788 5.918795 2.464911 2.859606 1.392741 7.242272 8.783384 3.512727 2.437150 0.000000 11.908106 6.388745 6.506801 7.328842 7.267183 2.459330 2.857048 4.934893 3.772955 4.286298 5.131762 7.999729 9.357651 7.613510 1.396212 2.458599 6.253632 10.173101 8.612343 0.000000 12.754521 6.981154 6.196093 7.549023 7.973700 2.843678 2.459325 5.138050 4.270810 3.779008 4.923736 8.736638 10.149751 8.294312 2.449796 1.397197 6.583735 10.973843 9.303347 1.432585 0.000000 3.173302 4.925193 7.974282 5.227134 2.855879 8.089563 9.083137 6.602655 6.803445 8.921465 7.791269 2.463256 1.432431 3.778564 8.620803 10.385560 5.427577 2.536630 4.290562 9.957302 10.769481 0.000000 2.776809 3.729469 7.284217 4.759735 4.237217 7.810021 8.757904 6.056201 6.419031 8.474099 7.236816 2.854522 2.470581 2.446190 8.475404 10.133838 4.748465 1.391752 1.427618 9.861088 10.617027 3.804624 0.000000 4.567687 5.070604 7.711985 5.164628 2.446491 7.599663 8.552774 6.311305 6.432738 8.452801 7.435165 2.785327 2.442237 4.224185 8.089969 9.783367 5.332950 3.784357 5.084763 9.356982 10.136178 1.395226 4.911003 0.000000 5.439925 4.141587 6.542531 4.218608 1.344911 6.230865 7.153182 5.038592 5.114261 7.090413 6.145688 2.338991 2.797120 3.648834 6.763008 8.367005 4.237789 4.223287 4.803066 8.011779 8.738493 2.437580 5.040477 1.431541 0.000000 7.843370 2.380092 4.568724 3.851402 3.495169 2.187316 3.470480 2.146462 1.093690 3.919219 3.435040 3.941840 5.321646 3.493083 2.741900 4.664438 2.675581 6.071927 4.578134 4.131466 4.920019 6.120542 5.785259 5.815550 4.576219 0.000000 11.621382 5.799279 2.703954 5.161897 7.093498 3.471923 2.184060 3.463402 3.924038 1.098411 2.166323 7.687137 9.101901 7.099917 4.668682 2.740381 4.719264 9.825644 8.034893 4.929521 4.130605 9.844211 9.379474 9.356118 8.002538 5.017570 0.000000 9.937211 4.846076 6.288061 6.253275 5.594287 2.185367 3.477281 4.127439 2.729259 4.660997 4.922169 6.211384 7.482239 5.890768 1.096332 3.938963 5.093759 8.260785 6.867122 2.169088 3.449361 8.099466 8.009306 7.615954 6.373363 2.512032 5.620537 0.000000 13.138018 7.184987 5.096475 7.140004 8.334268 3.474380 2.188812 4.947491 4.659998 2.744964 4.138092 9.071015 10.521027 8.550598 3.939117 1.096476 6.414897 11.322078 9.542006 3.454437 2.167730 11.188102 10.907894 10.571532 9.150339 5.620495 2.517863 5.035437 0.000000 4.970183 2.632987 5.935416 4.026011 4.576305 6.486549 7.310198 4.772169 5.182720 6.999170 5.839110 3.450906 3.952960 2.151178 7.245959 8.650479 3.700515 3.428715 1.093376 8.566420 9.196173 5.383725 2.193525 6.146195 5.762767 4.740208 7.862946 6.937461 9.371143 0.000000 12.440787 7.160174 7.585015 8.266334 7.915977 3.454617 3.951981 5.911741 4.664825 5.381323 6.202686 8.647030 9.946235 8.312896 2.166707 3.443069 7.162089 10.757047 9.281255 1.095045 2.191530 10.496007 10.476210 9.883233 8.586852 4.842326 6.006553 2.506243 4.349383 9.252036 0.000000 13.835779 8.073789 7.116306 8.608912 9.031973 3.939349 3.452608 6.209726 5.366535 4.669167 5.901597 9.820057 11.227813 9.387736 3.435587 2.163683 7.665310 12.060325 10.386918 2.189626 1.095735 11.820618 11.702094 11.151279 9.752558 5.998419 4.837677 4.347166 2.497031 10.259246 2.512070 0.000000 2.724586 5.903831 8.972346 6.186804 3.950090 9.169762 10.173724 7.667263 7.878645 9.998883 8.846760 3.459779 2.185874 4.668213 9.672433 11.477497 6.449948 2.790366 4.948301 11.009235 11.847706 1.094222 4.174986 2.175412 3.443539 7.171861 10.912631 9.112706 12.281711 6.028797 11.517991 12.896372 0.000000 2.893718 4.604276 8.032127 5.630418 5.330220 8.665264 9.592062 6.920505 7.297925 9.285774 8.049616 3.947741 3.459035 3.432685 9.316351 10.956520 5.636541 2.161480 2.189166 10.686294 11.440141 4.694797 1.093235 5.893080 6.113119 6.678571 10.162826 8.842128 11.715793 2.526368 11.285560 12.516326 4.886689 0.000000 5.195865 6.123964 8.545909 6.090125 3.416021 8.376835 9.303857 7.209159 7.293453 9.231403 8.272506 3.878063 3.445915 5.316744 8.803774 10.475324 6.305354 4.700162 6.164317 10.010948 10.788653 2.173386 5.909725 1.094037 2.190248 6.697602 10.104138 8.324859 11.248592 7.232065 10.491387 11.767472 2.530701 6.848110 0.000000 6.510555 4.732577 6.608534 4.633246 2.076576 6.062911 6.912636 5.147795 5.130919 6.919896 6.129307 3.317659 3.893137 4.502205 6.534497 8.023566 4.613355 5.318282 5.750526 7.678508 8.356503 3.432671 6.097598 2.198354 1.096183 4.702670 7.789675 6.211891 8.780332 6.650106 8.232272 9.320099 4.357374 7.178610 2.525762 0.000000 10.410625 5.150095 0.990375 3.774185 6.471601 4.718672 3.932254 3.268174 4.422127 2.509524 1.977098 6.834054 8.111398 6.213885 6.131505 4.927850 3.845696 8.705163 7.003889 6.779385 6.260717 8.907640 8.242428 8.598353 7.414063 5.373906 2.333955 6.854282 4.848690 6.847954 7.873403 7.082387 9.901040 8.963244 9.391460 7.402985 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H12ClNO3</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="6.280996"
                                 y3="-0.022538"
                                 z3="-0.749345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.261921"
                                 y3="0.636927"
                                 z3="-0.874491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.465587"
                                 y3="2.943348"
                                 z3="1.289493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.154779"
                                 y3="1.881276"
                                 z3="1.118307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.393533"
                                 y3="-1.030512"
                                 z3="1.064775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.648009"
                                 y3="-0.716542"
                                 z3="-0.51924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.654298"
                                 y3="0.145319"
                                 z3="0.068299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.881322"
                                 y3="0.880645"
                                 z3="0.156263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.279734"
                                 y3="-0.314437"
                                 z3="-0.458846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.241843"
                                 y3="1.369543"
                                 z3="0.680827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.89299"
                                 y3="1.736985"
                                 z3="0.730228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.239906"
                                 y3="-0.368367"
                                 z3="0.192723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.682057"
                                 y3="-0.536204"
                                 z3="0.2244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.663568"
                                 y3="0.509286"
                                 z3="-0.791143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.050472"
                                 y3="-1.945128"
                                 z3="-1.140024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.029377"
                                 y3="-0.257756"
                                 z3="0.007738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.436413"
                                 y3="1.211291"
                                 z3="0.259354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.460456"
                                 y3="0.165042"
                                 z3="-0.749541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.463194"
                                 y3="1.1666"
                                 z3="-1.722951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.396723"
                                 y3="-2.312566"
                                 z3="-1.18483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.391458"
                                 y3="-1.459893"
                                 z3="-0.605388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.220253"
                                 y3="-1.402364"
                                 z3="1.230367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.87987"
                                 y3="0.990851"
                                 z3="-1.70763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.35525"
                                 y3="-2.047827"
                                 z3="2.114563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.944779"
                                 y3="-1.838452"
                                 z3="1.987892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.505255"
                                 y3="-0.95737"
                                 z3="-0.886605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.004932"
                                 y3="2.031368"
                                 z3="1.112324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.282301"
                                 y3="-2.591884"
                                 z3="-1.579982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.79569"
                                 y3="0.390138"
                                 z3="0.449617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.995715"
                                 y3="1.82326"
                                 z3="-2.461687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.69887"
                                 y3="-3.25138"
                                 z3="-1.660708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.445137"
                                 y3="-1.757848"
                                 z3="-0.645616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.303647"
                                 y3="-1.544634"
                                 z3="1.288148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.50268"
                                 y3="1.511514"
                                 z3="-2.439873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.736228"
                                 y3="-2.712724"
                                 z3="2.895385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.247757"
                                 y3="-2.347784"
                                 z3="2.663433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.234564"
                                 y3="3.455503"
                                 z3="1.646164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 12 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">337.67189999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12ClNO3/c21-16-7-8-18(19-14(16)6-3-9-22-19)25-20(24)15-10-12-4-1-2-5-13(12)11-17(15)23/h1-11,23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,24,15,16,22,23,19,25,9,10,6,7,13,8,18,11,14,12,17,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:37ClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7;s3s8s10;s5;s12;s2s12;s6;s7;s2s4s8;s1s13;s14;s15;s16s20;s13;s18s19;s22;s5s24;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4809450 0.0900818 0.0860845</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= 15931 NPrTT= 82370 LenC2= 12956 LenP2D= 40697.</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= 282 RedAO= T EigKep= 3.18D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 262 262 262 262 262 MxSgAt= 37 MxSgA2= 37.</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">-1508.03994929694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1507.97009861356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.069850683386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.21055836468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240459751120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.28540591161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074847546932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.37909642686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093690515257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.38864614330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009549716440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39032864461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001682501301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39073429077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405646165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39079892534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064634567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39080342726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004501919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102068942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217262167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102060396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102088609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102111524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102117878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102118119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102118148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102118156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1508.39102118155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1508.39102118</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.502063374881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.677943586678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.597120215334e+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=807738712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261604 IEndB=      261604 NGot=  2818572288 MDV=  2022166029</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2022166029 LenY=  2022086064</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=  39903 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 2818571632 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=807488378.</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= 39903 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 9.69D+02 1.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.30D+02 3.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.33D+00 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.34D-03 5.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.98D-07 3.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 4.25D-11 5.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 9.03D-15 1.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 572 with 114 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 263.79 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">387.484 28.939 221.492 -1.963 -4.985 182.399</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">711.066 83.068 487.271 -0.329 -0.012 391.347</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">PT2971.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T10:41:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-100.71208 -18.80622 -18.80160 -18.76015 -14.01282 -10.03181 -9.98570 -9.97879 -9.97806 -9.96218 -9.95068 -9.94742 -9.93621 -9.93387 -9.93360 -9.93158 -9.92906 -9.92820 -9.92417 -9.92196 -9.91732 -9.91683 -9.91534 -9.91441 -9.91316 -9.19104 -7.01671 -7.00307 -7.00284 -1.00825 -0.98339 -0.93994 -0.88089 -0.81718 -0.80653 -0.76802 -0.75834 -0.74520 -0.71664 -0.70445 -0.69506 -0.67563 -0.66194 -0.60922 -0.59933 -0.59639 -0.58881 -0.55687 -0.54996 -0.52380 -0.50603 -0.49564 -0.48719 -0.47863 -0.47304 -0.45191 -0.42844 -0.42640 -0.42064 -0.41556 -0.40762 -0.40263 -0.39767 -0.38973 -0.38500 -0.38265 -0.37806 -0.37332 -0.36273 -0.35861 -0.34958 -0.34033 -0.33732 -0.33643 -0.33455 -0.32972 -0.30912 -0.30429 -0.29368 -0.27985 -0.27858 -0.27481 -0.26283 -0.26087 -0.24828 -0.23075 -0.22175 -0.21808 -0.20870 -0.19622</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.10038 -0.09186 -0.06614 -0.05989 -0.03056 -0.02507 -0.02220 -0.01262 0.02293 0.02523 0.05416 0.06745 0.09374 0.10311 0.10551 0.10950 0.11438 0.12099 0.12439 0.12523 0.12696 0.13159 0.13481 0.14496 0.15652 0.16565 0.17341 0.17932 0.19547 0.19810 0.20366 0.20717 0.21013 0.21786 0.22693 0.22835 0.23568 0.23965 0.24279 0.25279 0.25715 0.25968 0.26528 0.26697 0.27891 0.28736 0.29602 0.30158 0.30477 0.31400 0.31681 0.31999 0.32415 0.33075 0.33199 0.33907 0.34870 0.34900 0.35214 0.35394 0.35716 0.35937 0.36110 0.36454 0.36824 0.37358 0.37834 0.38406 0.38994 0.39366 0.39698 0.40017 0.40481 0.40780 0.41054 0.41177 0.42703 0.42873 0.42908 0.43628 0.43938 0.44636 0.45426 0.45913 0.46513 0.48592 0.49057 0.50100 0.51350 0.52016 0.53924 0.54566 0.54989 0.55286 0.56026 0.57889 0.58172 0.58496 0.59592 0.60469 0.60679 0.61938 0.63291 0.64756 0.64924 0.66558 0.67984 0.68625 0.69172 0.69848 0.70166 0.71921 0.72451 0.73596 0.75277 0.77288 0.78334 0.79240 0.79713 0.81021 0.83361 0.83717 0.86752 0.87665 0.89705 0.90070 0.90924 0.92331 0.94031 0.95065 0.95746 0.96361 0.97114 0.98805 0.99306 1.00135 1.01272 1.03197 1.03685 1.05815 1.09344 1.10290 1.11516 1.12194 1.13971 1.14836 1.15828 1.17778 1.19835 1.20427 1.22853 1.24129 1.28027 1.29909 1.34060 1.37553 1.40539 1.42025 1.45374 1.50506 1.71173 1.72608 1.78443 5.87121 5.90713 5.92235 8.82866 22.23941 22.27764 22.44589 22.44646 22.51592 22.53035 22.56073 22.56313 22.57119 22.58634 22.62430 22.65236 22.66939 22.67244 22.69825 22.71216 22.74298 22.75466 22.76651 22.78737 31.54597 41.51218 41.55167 41.56574 217.73406</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.047612 -0.326731 -0.392425 -0.160072 -0.005075 0.409079 0.451814 0.188515 -0.513692 -0.624809 0.143665 -0.131242 0.598090 0.366175 -0.424400 -0.418405 0.130468 -0.376035 -0.395893 -0.246874 -0.234937 -0.301770 -0.230472 -0.172541 -0.372202 0.279331 0.228616 0.248500 0.239791 0.262249 0.231532 0.229514 0.267146 0.259092 0.234214 0.248093 0.359304</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl O O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.047612 -0.326731 -0.033121 -0.160072 -0.005075 0.409079 0.451814 0.188515 -0.234361 -0.396193 0.143665 -0.131242 0.598090 0.366175 -0.175899 -0.178614 0.130468 -0.376035 -0.133644 -0.015342 -0.005423 -0.034624 0.028620 0.061673 -0.124109</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09043864e+00 -6.05602953e-01 -4.65947957e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.87484075e+02 2.89385945e+01 2.21492451e+02 -1.96342300e+00 -4.98513402e+00 1.82399233e+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">-6.1874 -2.5900 0.0004 0.0006 0.0008 5.5522 14.9929 20.4576 31.5204</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">14.6253 20.4486 31.5116 68.3523 77.9350 101.7533 119.4134 124.8261 154.2704 186.7394 203.6840 215.5766 233.8462 288.5967 289.6915 310.7960 335.4272 360.5675 373.9755 388.6100 417.9350 424.2856 431.9544 467.0759 471.0022 476.2936 505.7528 532.7455 541.1184 553.7716 575.1823 596.4868 620.9576 632.0575 638.3369 641.1265 697.9247 720.4659 739.6002 751.3990 758.8428 775.3491 799.7133 805.9853 811.5434 829.3444 838.4390 845.6896 884.8584 890.7538 905.0484 930.6706 935.3332 943.4523 949.0704 969.7015 991.8562 993.4633 1022.2124 1028.7796 1042.8224 1093.7846 1114.5118 1131.0659 1145.5701 1173.3594 1179.0148 1196.4682 1200.8860 1230.6682 1241.0818 1266.4006 1278.5494 1296.8781 1325.4363 1331.7634 1366.6756 1375.4571 1407.3606 1408.2794 1432.7426 1437.5530 1447.2182 1468.2473 1487.4901 1527.2891 1556.5874 1577.9964 1584.8968 1600.7961 1615.4639 1639.6446 1680.6637 3110.4709 3122.3109 3129.3009 3130.7735 3144.8530 3153.3399 3164.2689 3165.0882 3169.4396 3175.5732 3182.7502 3564.6275</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">5.8599 6.9358 8.2960 6.7491 8.5715 7.1736 5.6340 5.5923 6.7092 5.1994 9.2615 6.5769 5.9366 5.4258 5.3007 8.0228 6.9107 5.5297 5.0154 1.3583 4.3392 4.6664 5.1508 3.4179 6.4723 2.5361 5.8149 5.5306 4.4509 6.1355 5.5507 5.1304 6.7520 5.9983 5.7812 5.2545 6.1071 6.6374 6.2507 4.2812 1.3827 2.2948 2.1030 5.6203 3.5136 1.9615 1.4540 1.9374 1.6607 6.5115 5.7931 6.7968 1.5831 1.4193 1.4099 1.4396 1.3447 1.3660 2.2695 3.6461 2.7311 2.7171 2.0526 1.5733 1.4735 1.1053 1.6007 1.4762 1.5351 1.7906 2.5028 2.2766 2.0348 2.5185 6.6616 1.9643 2.4515 1.8589 4.4993 5.6911 6.0814 2.9186 2.9327 2.5161 4.3804 3.9806 7.9452 7.4029 6.0458 6.2125 8.2004 7.0361 12.6431 1.0912 1.0861 1.0887 1.0897 1.0952 1.0896 1.1003 1.0894 1.0922 1.0998 1.0969 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0007 0.0017 0.0049 0.0186 0.0307 0.0438 0.0473 0.0513 0.0941 0.1068 0.2264 0.1801 0.1913 0.2663 0.2621 0.4566 0.4581 0.4236 0.4133 0.1209 0.4466 0.4949 0.5662 0.4393 0.8460 0.3390 0.8763 0.9248 0.7679 1.1086 1.0820 1.0755 1.5339 1.4119 1.3879 1.2725 1.7527 2.0299 2.0145 1.4242 0.4691 0.8128 0.7924 2.1511 1.3634 0.7949 0.6022 0.8164 0.7661 3.0440 2.7958 3.4685 0.8160 0.7443 0.7482 0.7975 0.7794 0.7943 1.3972 2.2736 1.7499 1.9152 1.5022 1.1859 1.1393 0.8966 1.3110 1.2451 1.3044 1.5979 2.2713 2.1512 1.9597 2.4957 6.8952 2.0527 2.6978 2.0721 5.2506 6.6500 7.3551 3.5536 3.6189 3.1958 5.7105 5.4707 11.3423 10.8608 8.9476 9.3797 12.6090 11.1451 21.0409 6.2200 6.2381 6.2816 6.2929 6.3816 6.3838 6.4911 6.4299 6.4640 6.5343 6.5465 7.9800</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.2218 0.9692 0.7326 0.3938 1.0553 0.4373 0.5439 2.1783 0.9134 3.9482 1.5823 0.9382 2.0338 4.3774 0.6522 0.2401 1.6557 8.0858 22.0884 99.5359 4.1982 2.7711 6.6812 2.5452 15.0576 33.9043 11.3057 12.6539 3.2651 1.1814 4.4260 6.3277 3.4221 3.0039 19.5896 0.6031 5.4305 14.6021 8.6068 11.7828 49.6266 10.1436 41.3711 3.7048 41.2956 7.1269 32.4477 54.3199 33.2840 262.2711 6.9953 253.8289 14.5382 1.4076 0.0746 10.3241 0.0034 0.6336 7.2393 131.7566 105.8764 263.6702 0.3579 124.2040 70.0007 11.3728 298.7968 24.8616 34.5084 1.3574 47.3700 31.1917 15.4659 12.8967 0.9570 40.2740 68.3130 53.8647 2.0959 19.5915 7.1774 18.4479 76.9295 15.1586 18.0980 25.8890 3.0107 8.8540 31.2772 26.0531 8.2844 83.6282 329.5885 15.8408 5.1568 0.2618 13.3723 30.5782 4.6802 36.7105 3.8532 0.5232 19.5383 1.0946 41.4199</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-1.709575"
                        z3="1.278391"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.686806"
                        y3="-0.263632"
                        z3="-0.242337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.092363"
                        y3="1.208114"
                        z3="-0.439384"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.744743"
                        y3="0.405225"
                        z3="0.992259"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.694581"
                        y3="1.532907"
                        z3="1.674073"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.114891"
                        y3="-2.080122"
                        z3="1.312651"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.078697"
                        y3="-1.349294"
                        z3="0.545012"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.617351"
                        y3="-1.476501"
                        z3="-0.704023"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.110435"
                        y3="1.373903"
                        z3="1.764458"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.80372"
                        y3="-2.272104"
                        z3="-1.511287"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.387883"
                        y3="-2.061098"
                        z3="-1.497442"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.21654"
                        y3="-0.748626"
                        z3="0.99802"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.609542"
                        y3="1.81829"
                        z3="-1.661771"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.024517"
                        y3="-2.263674"
                        z3="1.861821"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.429515"
                        y3="0.291286"
                        z3="-0.827751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.185656"
                        y3="2.299205"
                        z3="2.26505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.440128"
                        y3="-2.928701"
                        z3="1.9236"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.132206"
                        y3="-1.648663"
                        z3="0.578658"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.702657"
                        y3="-1.613624"
                        z3="-0.678905"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.690878"
                        y3="2.017995"
                        z3="2.430336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.228598"
                        y3="-3.054647"
                        z3="-2.146914"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.730207"
                        y3="-2.685336"
                        z3="-2.113401"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.816403"
                        y3="3.152827"
                        z3="-2.333342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">337.67189999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12ClNO3/c21-16-7-8-18(19-14(16)6-3-9-22-19)25-20(24)15-10-12-4-1-2-5-13(12)11-17(15)23/h1-11,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,24,15,16,22,23,19,25,9,10,6,7,13,8,18,11,14,12,17,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:37ClOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s7;s3s8s10;s5;s12;s2s12;s6;s7;s2s4s8;s1s13;s14;s15;s16s20;s13;s18s19;s22;s5s24;s9;s10;s15;s16;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
