<?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">000180467</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.95235"
                        y3="1.39564"
                        z3="0.36682"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1462"
                        y3="-1.90406"
                        z3="-0.0592"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.30123"
                        y3="1.63331"
                        z3="0.30638"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.2856"
                        y3="2.16706"
                        z3="-0.34084"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.36078"
                        y3="0.06125"
                        z3="-0.00197"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.11929"
                        y3="0.32665"
                        z3="0.02958"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.12698"
                        y3="-1.3383"
                        z3="-0.07286"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.21326"
                        y3="0.97364"
                        z3="-0.11481"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.24231"
                        y3="-1.06604"
                        z3="0.05116"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.72761"
                        y3="0.42943"
                        z3="0.08516"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11907"
                        y3="-2.30948"
                        z3="-0.16557"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2905"
                        y3="1.10099"
                        z3="0.12276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48091"
                        y3="-1.72586"
                        z3="0.16769"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7624"
                        y3="-0.5417"
                        z3="-0.03757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.45593"
                        y3="-1.88352"
                        z3="-0.17024"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.51707"
                        y3="0.45563"
                        z3="0.24373"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.62716"
                        y3="-0.94804"
                        z3="0.26616"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.55456"
                        y3="2.81832"
                        z3="0.68495"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.85623"
                        y3="-3.36207"
                        z3="-0.23195"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.21495"
                        y3="2.19413"
                        z3="0.09405"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.51897"
                        y3="-2.81437"
                        z3="0.17771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.79543"
                        y3="-0.19458"
                        z3="-0.01075"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.25441"
                        y3="-2.62334"
                        z3="-0.26485"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.60969"
                        y3="-1.4171"
                        z3="0.35962"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.06394"
                        y3="3.2356"
                        z3="-0.2066"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.82838"
                        y3="2.59398"
                        z3="1.46886"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.35899"
                        y3="3.46975"
                        z3="1.04858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
               </bondArray>
               <formula concise="C 14 H 9 Cl 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.60099999999989</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/C14H9ClO3/c1-17-11-3-2-4-12-13(11)14(16)9-7-8(15)5-6-10(9)18-12/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,14,11,17,13,12,16,6,9,10,7,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s5;s4s5s6;s2s6;s3s5;s7;s6;s9;s10;s11s14;s1s12;s13s16;s3;s11;s12;s13;s14;s15;s17;s18;s18;s18;/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-11349.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=000180467.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180467</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 5 5 5 6 6 6 7 9 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">16 7 9 10 18 8 7 8 10 8 9 12 11 13 14 15 19 16 20 17 21 15 22 23 17 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7201 1.3933 1.3842 1.3518 1.4509 1.2168 1.4207 1.4704 1.4182 1.4883 1.3983 1.4071 1.3914 1.4082 1.4244 1.4031 1.0869 1.3913 1.0961 1.3887 1.0892 1.3827 1.0901 1.0926 1.4082 1.0928 1.0999 1.0919 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 10 7 7 8 8 8 9 2 2 5 4 4 5 2 2 6 3 3 5 7 7 15 6 6 16 9 9 17 10 10 15 11 11 14 1 1 12 13 13 16 3 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 5 5 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 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 18 8 10 10 9 12 12 5 11 11 5 6 6 6 13 13 5 14 14 15 19 19 16 20 20 17 21 21 15 22 22 14 23 23 12 17 17 16 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">118.5917 123.4844 118.6209 114.6708 126.5676 120.88 120.8255 118.284 123.3604 111.6401 124.9995 125.2018 119.8419 114.9327 122.148 114.7989 123.0479 130.5581 108.2412 121.1882 117.8837 120.5026 121.6136 118.9669 119.3204 121.7122 117.996 119.9826 122.0214 120.5872 117.9827 121.4256 120.3619 119.4072 120.2247 119.2329 118.5789 122.188 119.515 120.5161 119.9689 109.1428 111.2101 101.1921 111.3003 111.7436 111.8197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">9 9 7 7 18 18 10 10 10 8 8 10 10 7 7 10 10 7 7 8 8 9 9 12 12 8 8 12 12 8 8 9 9 2 2 5 5 2 2 6 6 3 3 5 5 7 7 19 19 6 6 20 20 9 9 21 21 10 10 22 22 1 1 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 7 9 9 10 10 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">5 11 6 13 5 14 25 26 27 2 11 2 11 4 6 4 6 3 14 3 14 4 5 4 5 2 13 2 13 16 20 16 20 15 19 15 19 17 21 17 21 15 22 15 22 14 23 14 23 1 17 1 17 16 24 16 24 11 23 11 23 13 24 13 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">1.1071 -178.9851 -5.7867 175.0198 -8.5298 170.1677 77.9141 -45.2588 -164.154 9.1503 -170.745 -174.8765 5.2281 164.3149 -13.9084 -11.1279 170.6488 172.1436 -6.4104 -12.2583 169.1878 -168.5312 9.7952 10.2698 -171.4039 0.0026 179.1292 -178.8282 0.2984 -179.3821 0.3582 -0.5507 179.1897 179.1038 -0.9038 -0.9902 179.0021 179.2357 -0.7173 0.0503 -179.9027 -175.1774 4.0664 3.6658 -177.0903 -2.2744 178.6259 177.7333 -1.3664 -179.6673 0.4808 0.5988 -179.2531 -0.1389 179.9158 179.8132 -0.1322 0.9615 -179.9462 -178.2559 0.8363 -179.9808 -0.0351 -0.1279 179.8177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">151</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8515 NPrTT= 43769 LenC2= 7544 LenP2D= 25197.</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= 206 RedAO= T EigKep= 4.71D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 14 out of a maximum of 151</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="75">0.00313 0.00951 0.01577 0.01623 0.01721 0.01810 0.01928 0.01977 0.02014 0.02036 0.02049 0.02064 0.02102 0.02108 0.02120 0.02129 0.02148 0.02163 0.02203 0.02258 0.03548 0.04589 0.10301 0.11017 0.15684 0.15921 0.15989 0.15998 0.16000 0.16007 0.16029 0.16399 0.16684 0.22117 0.22212 0.22883 0.23083 0.23649 0.24641 0.24736 0.24833 0.24980 0.24994 0.25051 0.25659 0.29090 0.32676 0.33419 0.33901 0.34125 0.34250 0.34498 0.34516 0.34809 0.34903 0.35114 0.35173 0.37055 0.38190 0.39381 0.40557 0.41466 0.41985 0.44283 0.44522 0.45102 0.45770 0.46061 0.46213 0.47482 0.47497 0.49420 0.52130 0.75522 0.87937</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.17592325D-07.</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">0.00123842 0.00000282 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000276 0.00000248 0.00000248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="141">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="141">3.44137 2.66468 2.64163 2.62704 2.79500 2.40948 2.71628 2.80412 2.73114 2.81678 2.67615 2.68332 2.65599 2.66934 2.67482 2.66162 2.06475 2.64223 2.06684 2.65647 2.06599 2.66235 2.06597 2.06866 2.67896 2.06668 2.07812 2.09069 2.08075 2.08612 2.12120 2.07322 2.02390 2.17927 2.11651 2.09497 2.07167 2.13717 1.98958 2.15635 2.17167 2.09469 2.01616 2.11894 2.03757 2.12634 2.20467 1.97839 2.09995 2.06706 2.07971 2.13637 2.08184 2.06258 2.13876 2.07781 2.08708 2.11829 2.11081 2.05034 2.12142 2.10301 2.09073 2.08892 2.08644 2.06912 2.12762 2.08101 2.10320 2.09896 1.91747 1.92898 1.82269 1.92060 1.95031 1.92193 -0.04613 3.08156 -0.06280 3.10607 -0.75145 2.41043 1.55318 -0.56953 -2.63594 0.18376 -2.94259 -3.07682 0.08002 2.89876 -0.20367 -0.11239 3.06836 3.05256 -0.11061 -0.21617 2.90385 -2.99991 0.10438 0.13233 -3.04657 0.02905 -3.14122 -3.10331 0.00961 3.13705 -0.00704 -0.01365 3.12544 -3.12857 0.00354 -0.00106 3.13105 3.11465 -0.02225 0.00045 -3.13644 -3.09439 0.01019 0.06613 -3.11247 -0.05001 3.12638 3.10140 -0.00540 -3.13413 0.00808 0.01008 -3.13090 -0.00632 3.13975 3.13049 -0.00663 0.01776 3.12460 -3.08530 0.02154 -3.13891 -0.00177 0.00208 3.13922</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="141">0.00014 0.00001 -0.00001 -0.00015 -0.00006 0.00013 -0.00009 -0.00012 -0.00009 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00007 0.00009 0.00004 -0.00012 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00007 0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00016 0.00016 0.00000 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="141">0.00006 0.00000 0.00005 0.00004 0.00011 0.00002 -0.00011 -0.00001 -0.00004 0.00006 0.00006 0.00007 0.00011 0.00002 -0.00007 -0.00004 0.00002 0.00000 0.00000 0.00004 0.00001 0.00016 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00065 0.00032 0.00006 -0.00028 0.00003 -0.00003 0.00000 -0.00003 0.00007 -0.00004 -0.00004 0.00009 -0.00009 0.00007 -0.00002 -0.00005 -0.00054 0.00044 0.00010 0.00005 -0.00010 0.00006 0.00004 -0.00011 0.00008 0.00005 -0.00001 -0.00004 -0.00006 0.00002 0.00005 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00016 0.00028 0.00011 -0.00022 -0.00004 0.00004 0.00012 0.00030 0.00068 0.00047 -0.00340 -0.00322 0.00440 0.00460 0.00434 -0.00126 -0.00146 -0.00046 -0.00067 0.00163 0.00157 0.00073 0.00066 0.00102 0.00083 0.00192 0.00173 -0.00092 -0.00087 -0.00093 -0.00088 -0.00027 -0.00005 -0.00027 -0.00005 0.00010 0.00010 0.00009 0.00010 -0.00006 0.00000 0.00013 0.00019 0.00018 0.00017 -0.00003 -0.00004 -0.00068 -0.00038 -0.00050 -0.00020 0.00027 0.00024 0.00020 0.00017 -0.00005 -0.00006 -0.00006 -0.00007 0.00006 0.00003 0.00008 0.00005 -0.00008 -0.00005 -0.00039 -0.00036 -0.00003 0.00001 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="141">0.00043 -0.00001 -0.00010 -0.00022 -0.00017 0.00010 -0.00016 -0.00025 -0.00003 -0.00020 0.00002 -0.00003 -0.00005 -0.00005 0.00000 -0.00007 -0.00002 -0.00016 0.00000 -0.00006 0.00000 -0.00006 0.00000 -0.00001 -0.00012 -0.00002 0.00001 -0.00010 0.00005 -0.00003 0.00038 0.00008 0.00003 -0.00009 -0.00009 0.00007 0.00002 -0.00003 -0.00005 0.00008 -0.00009 0.00000 0.00009 0.00004 -0.00007 0.00003 0.00000 0.00011 -0.00012 -0.00007 -0.00003 0.00010 -0.00017 -0.00006 0.00024 -0.00001 0.00005 -0.00004 0.00006 -0.00001 -0.00006 0.00000 0.00007 -0.00007 -0.00012 -0.00015 0.00027 -0.00013 0.00002 0.00011 -0.00004 -0.00010 0.00021 -0.00008 -0.00012 0.00014 0.00017 -0.00013 0.00014 0.00008 0.00002 0.00020 0.00049 0.00068 0.00044 -0.00041 -0.00008 -0.00030 0.00003 0.00036 0.00034 0.00022 0.00020 -0.00008 -0.00027 0.00006 -0.00013 -0.00009 -0.00007 -0.00017 -0.00015 -0.00017 -0.00011 -0.00009 -0.00004 0.00006 0.00010 -0.00002 0.00002 0.00044 0.00020 0.00013 -0.00010 0.00013 0.00007 0.00007 0.00001 0.00020 0.00003 0.00036 0.00020 -0.00005 -0.00005 0.00019 0.00019 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00004 -0.00020 -0.00019 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="141">0.00049 -0.00001 -0.00005 -0.00017 -0.00005 0.00012 -0.00027 -0.00025 -0.00007 -0.00015 0.00008 0.00004 0.00006 -0.00002 -0.00007 -0.00011 0.00000 -0.00016 0.00000 -0.00001 0.00001 0.00010 -0.00001 0.00000 -0.00009 -0.00003 0.00001 -0.00008 0.00004 -0.00005 -0.00027 0.00039 0.00009 -0.00037 -0.00006 0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00012 0.00011 0.00001 0.00011 -0.00008 -0.00003 -0.00053 0.00055 -0.00003 -0.00003 -0.00013 0.00016 -0.00014 -0.00017 0.00031 0.00004 0.00004 -0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00008 -0.00006 -0.00008 -0.00016 0.00024 -0.00013 0.00002 0.00011 -0.00020 0.00019 0.00032 -0.00030 -0.00016 0.00019 0.00028 0.00017 0.00082 0.00055 -0.00339 -0.00302 0.00489 0.00528 0.00478 -0.00167 -0.00155 -0.00076 -0.00064 0.00199 0.00190 0.00095 0.00087 0.00094 0.00056 0.00198 0.00160 -0.00102 -0.00094 -0.00110 -0.00103 -0.00044 -0.00017 -0.00036 -0.00009 0.00016 0.00020 0.00008 0.00012 0.00037 0.00021 0.00026 0.00009 0.00031 0.00023 0.00004 -0.00003 -0.00048 -0.00035 -0.00014 0.00000 0.00022 0.00019 0.00039 0.00036 -0.00004 -0.00003 -0.00008 -0.00007 0.00001 0.00001 0.00009 0.00008 -0.00028 -0.00024 -0.00042 -0.00038 -0.00001 -0.00001 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="141">3.44186 2.66467 2.64159 2.62687 2.79495 2.40961 2.71600 2.80387 2.73107 2.81664 2.67623 2.68337 2.65604 2.66932 2.67475 2.66151 2.06475 2.64207 2.06684 2.65646 2.06599 2.66245 2.06597 2.06865 2.67887 2.06665 2.07814 2.09061 2.08079 2.08607 2.12093 2.07361 2.02398 2.17889 2.11645 2.09501 2.07169 2.13711 1.98960 2.15639 2.17156 2.09480 2.01617 2.11906 2.03749 2.12631 2.20414 1.97894 2.09992 2.06703 2.07958 2.13653 2.08170 2.06241 2.13907 2.07785 2.08712 2.11821 2.11081 2.05036 2.12141 2.10299 2.09081 2.08886 2.08636 2.06896 2.12786 2.08088 2.10322 2.09908 1.91727 1.92917 1.82301 1.92030 1.95015 1.92211 -0.04585 3.08173 -0.06198 3.10663 -0.75483 2.40741 1.55807 -0.56425 -2.63116 0.18209 -2.94413 -3.07758 0.07938 2.90075 -0.20177 -0.11144 3.06923 3.05350 -0.11004 -0.21419 2.90545 -3.00093 0.10343 0.13123 -3.04760 0.02860 -3.14138 -3.10368 0.00952 3.13721 -0.00684 -0.01357 3.12556 -3.12820 0.00374 -0.00080 3.13114 3.11495 -0.02201 0.00050 -3.13647 -3.09488 0.00984 0.06599 -3.11248 -0.04979 3.12656 3.10179 -0.00504 -3.13416 0.00805 0.01000 -3.13097 -0.00631 3.13975 3.13058 -0.00655 0.01748 3.12436 -3.08572 0.02116 -3.13891 -0.00178 0.00207 3.13920</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">0.000163 0.000040 0.005424 0.001239</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.023729e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 5 5 5 6 6 6 7 9 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">16 7 9 10 18 8 7 8 10 8 9 12 11 13 14 15 19 16 20 17 21 15 22 23 17 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8211 1.4101 1.3979 1.3902 1.4791 1.275 1.4374 1.4839 1.4453 1.4906 1.4162 1.42 1.4055 1.4126 1.4155 1.4085 1.0926 1.3982 1.0937 1.4057 1.0933 1.4089 1.0933 1.0947 1.4176 1.0936 1.0997 1.1063 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 10 7 7 8 8 8 9 2 2 5 4 4 5 2 2 6 3 3 5 7 7 15 6 6 16 9 9 17 10 10 15 11 11 14 1 1 12 13 13 16 3 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 5 5 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 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 18 8 10 10 9 12 12 5 11 11 5 6 6 6 13 13 5 14 14 15 19 19 16 20 20 17 21 21 15 22 22 14 23 23 12 17 17 16 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">119.5256 121.536 118.7865 115.9608 124.8628 121.2672 120.0327 118.698 122.4509 113.9943 123.5497 124.4277 120.017 115.5176 121.4066 116.7441 121.8302 126.3185 113.3533 120.318 118.4337 119.1587 122.4052 119.2807 118.1774 122.5417 119.0497 119.5807 121.369 120.9407 117.4761 121.5482 120.4936 119.7901 119.6865 119.5441 118.5521 121.9038 119.2331 120.5047 120.2617 109.8632 110.5224 104.4322 110.0423 111.7446 110.1182</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">9 9 7 7 18 18 10 10 10 8 8 10 10 7 7 10 10 7 7 8 8 9 9 12 12 8 8 12 12 8 8 9 9 2 2 5 5 2 2 6 6 3 3 5 5 7 7 19 19 6 6 20 20 9 9 21 21 10 10 22 22 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 9 9 10 10 18 18 18 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">5 11 6 13 5 14 25 26 27 2 11 2 11 4 6 4 6 3 14 3 14 4 5 4 5 2 13 2 13 16 20 16 20 15 19 15 19 17 21 17 21 15 22 15 22 14 23 14 23 1 17 1 17 16 24 16 24 11 23 11 23 13 24 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-2.6432 176.5602 -3.5979 177.9649 -43.0547 138.1074 88.9909 -32.6316 -151.0281 10.5288 -168.5979 -176.2887 4.5847 166.0869 -11.6695 -6.4394 175.8043 174.8987 -6.3373 -12.3856 166.3784 -171.8824 5.9804 7.5818 -174.5555 1.6643 -179.9784 -177.8068 0.5505 179.74 -0.4033 -0.7822 179.0745 -179.2539 0.2026 -0.0606 179.3959 178.4561 -1.2748 0.0261 -179.7048 -177.2956 0.5837 3.7891 -178.3316 -2.8652 179.1283 177.6969 -0.3096 -179.5722 0.4627 0.5776 -179.3875 -0.3619 179.8942 179.364 -0.38 1.0177 179.0262 -176.7745 1.234 -179.846 -0.1015 0.1193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.952347"
                                 y3="1.395639"
                                 z3="0.366818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.146197"
                                 y3="-1.904062"
                                 z3="-0.059198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.301225"
                                 y3="1.633308"
                                 z3="0.306378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.285603"
                                 y3="2.167061"
                                 z3="-0.340839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.360778"
                                 y3="0.061251"
                                 z3="-0.001974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.119287"
                                 y3="0.326647"
                                 z3="0.029582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.126976"
                                 y3="-1.338303"
                                 z3="-0.072857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.213264"
                                 y3="0.973636"
                                 z3="-0.114812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.242314"
                                 y3="-1.066038"
                                 z3="0.051156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.727611"
                                 y3="0.42943"
                                 z3="0.085162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.119067"
                                 y3="-2.309478"
                                 z3="-0.16557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2905"
                                 y3="1.100988"
                                 z3="0.122763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.480912"
                                 y3="-1.725856"
                                 z3="0.167691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.762398"
                                 y3="-0.541704"
                                 z3="-0.037572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.455926"
                                 y3="-1.883517"
                                 z3="-0.170239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.517069"
                                 y3="0.455625"
                                 z3="0.243733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.627155"
                                 y3="-0.948037"
                                 z3="0.266158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.554557"
                                 y3="2.818317"
                                 z3="0.684951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.856233"
                                 y3="-3.36207"
                                 z3="-0.231948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.214947"
                                 y3="2.194127"
                                 z3="0.094047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.518971"
                                 y3="-2.814374"
                                 z3="0.177711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.795428"
                                 y3="-0.194583"
                                 z3="-0.010754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.254405"
                                 y3="-2.623343"
                                 z3="-0.264847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.609685"
                                 y3="-1.417096"
                                 z3="0.359623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.063941"
                                 y3="3.2356"
                                 z3="-0.206601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.828378"
                                 y3="2.593978"
                                 z3="1.468862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.358992"
                                 y3="3.469754"
                                 z3="1.048577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 9 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.60099999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9ClO3/c1-17-11-3-2-4-12-13(11)14(16)9-7-8(15)5-6-10(9)18-12/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,14,11,17,13,12,16,6,9,10,7,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s5;s4s5s6;s2s6;s3s5;s7;s6;s9;s10;s11s14;s1s12;s13s16;s3;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8099769 0.2311539 0.1814840</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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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">0.74381 1.22405 0.97436 1.00983 1.08774 0.92473 1.78924 1.79752 1.80230 0.22784 0.22723 0.22758 0.75808 0.86276 0.91539 0.64608 0.82080 0.96061 1.13227 0.85934 0.94599 0.90323 0.99489 1.19904 1.26593 0.14647 0.36192 0.44891 1.13225 0.85941 0.94288 0.88200 1.19952 0.99862 1.26498 0.38226 0.13992 0.44074 1.13240 0.85924 0.96652 0.85499 1.34404 1.07797 0.99874 0.44604 0.19323 0.34966 1.17417 0.81386 0.73979 0.42865 0.90837 0.89880 0.86665 -0.04807 -0.10330 0.28529 1.17425 0.81378 0.74978 0.43822 0.92717 0.90860 0.81539 -0.09361 -0.17253 0.24984 1.17440 0.81371 0.77474 0.34617 0.78213 0.94505 0.82381 -0.01384 -0.04197 0.19545 1.17443 0.81369 0.78365 0.28515 0.93810 0.87795 0.73075 0.02651 0.08207 0.16275 1.17437 0.81375 0.77406 0.31553 0.83638 0.90349 0.82536 -0.01203 0.01071 0.18870 1.17442 0.81380 0.77675 0.32591 0.94601 0.80606 0.79291 -0.02443 -0.02151 0.17464 1.17426 0.81409 0.74466 0.54551 0.91248 0.93795 0.81059 0.04440 0.18097 0.24714 1.17433 0.81395 0.74908 0.56447 0.90246 0.96803 0.76040 -0.00913 0.20432 0.19752 1.17431 0.81406 0.75120 0.53382 0.90774 0.95445 0.78123 0.01907 0.16886 0.23473 1.17431 0.81405 0.74891 0.55286 0.93108 0.91481 0.79727 0.17566 0.04751 0.24190 1.17440 0.81410 0.75798 0.52563 0.93669 0.94100 0.73849 0.04100 0.02021 0.23441 1.17434 0.81396 0.74876 0.63344 0.85185 0.91038 0.84602 -0.02136 -0.01963 0.25515 1.17437 0.81404 0.75471 0.53089 0.95348 0.90627 0.76202 0.13489 -0.06216 0.21998 1.17436 0.81421 0.75574 0.68425 0.92508 0.75044 0.96570 0.14726 0.10036 0.19556 0.51332 0.21446 0.50503 0.19904 0.51159 0.21493 0.51194 0.22420 0.51653 0.24513 0.51193 0.22602 0.50593 0.21829 0.51836 0.26215 0.51719 0.26241</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6671 -2.1549 0.8992</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4284</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.6357 -103.0680 -112.3366</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9644 -0.5575 2.9914</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3777 3.9454 -5.3231 -3.9644 -0.5575 2.9914</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.9770 -40.2576 -34.1666 -35.6755 -52.2443 -11.3285 -22.9024 -2.6315 -3.8397 -8.8571</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5345.1801 -1557.8963 -172.5669 -196.8967 -69.0349 -187.3799 -40.9762 -86.5437 -67.5005 -1068.9714 -979.9896 -316.2241 -13.8212 -31.9281 -66.5778</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="5.080169"
                                 y3="1.481087"
                                 z3="0.09745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.147167"
                                 y3="-1.936865"
                                 z3="0.115262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.199096"
                                 y3="1.783012"
                                 z3="-0.039571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.266906"
                                 y3="2.17941"
                                 z3="-0.521239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.359686"
                                 y3="0.045856"
                                 z3="-0.05139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.143181"
                                 y3="0.300648"
                                 z3="-0.040629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.140249"
                                 y3="-1.373856"
                                 z3="-0.002744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.190034"
                                 y3="0.944559"
                                 z3="-0.213069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.266313"
                                 y3="-1.099428"
                                 z3="0.13295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.740248"
                                 y3="0.471707"
                                 z3="-0.089685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.173696"
                                 y3="-2.322846"
                                 z3="-0.085194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.322251"
                                 y3="1.091659"
                                 z3="-0.059721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.523523"
                                 y3="-1.721965"
                                 z3="0.297819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.778959"
                                 y3="-0.48186"
                                 z3="-0.213356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.497736"
                                 y3="-1.862337"
                                 z3="-0.221708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.56425"
                                 y3="0.472012"
                                 z3="0.109009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.684192"
                                 y3="-0.928932"
                                 z3="0.289792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.623916"
                                 y3="2.76843"
                                 z3="0.901553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.924171"
                                 y3="-3.386026"
                                 z3="-0.050574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.218324"
                                 y3="2.170054"
                                 z3="-0.209705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.57623"
                                 y3="-2.806625"
                                 z3="0.424235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.804496"
                                 y3="-0.106686"
                                 z3="-0.265777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.318386"
                                 y3="-2.582319"
                                 z3="-0.302323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.669618"
                                 y3="-1.38584"
                                 z3="0.41714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.76812"
                                 y3="3.27649"
                                 z3="0.433771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.304642"
                                 y3="2.271029"
                                 z3="1.836782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.450275"
                                 y3="3.466529"
                                 z3="1.106923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 9 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.60099999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9ClO3/c1-17-11-3-2-4-12-13(11)14(16)9-7-8(15)5-6-10(9)18-12/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,14,11,17,13,12,16,6,9,10,7,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s5;s4s5s6;s2s6;s3s5;s7;s6;s9;s10;s11s14;s1s12;s13s16;s3;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.001435 0.000000 8.285901 5.005889 0.000000 5.427857 4.185728 2.997811 0.000000 6.599528 2.495909 2.530075 2.442741 0.000000 4.112466 2.454142 4.588330 2.397724 2.515826 0.000000 6.845022 1.410086 3.769087 3.695574 1.437393 2.831863 0.000000 5.306535 2.919608 3.128507 1.275043 1.483878 1.490577 2.514397 0.000000 4.604977 1.397892 5.317715 3.678247 2.870805 1.416157 2.425956 2.533487 0.000000 7.887509 3.765686 1.390170 3.036431 1.445257 3.887505 2.444107 2.596615 4.309357 0.000000 8.192791 2.361264 4.232209 4.908798 2.504896 4.229229 1.405487 3.824553 3.657595 2.851408 0.000000 2.789707 3.732770 5.564499 2.846039 3.827589 1.419954 4.250990 2.521256 2.439875 5.100406 5.645621 0.000000 4.103185 2.393027 6.719156 4.866013 4.280940 2.472014 3.692525 3.838587 1.412555 5.715737 4.750961 2.843382 0.000000 9.079312 4.199940 2.344373 4.417201 2.481451 4.986945 2.793350 3.862001 5.094711 1.415451 2.445920 6.302724 6.443636 0.000000 9.211992 3.661205 3.662093 5.183021 2.870796 5.123417 2.417500 4.338160 4.837765 2.457433 1.408470 6.528751 6.045261 1.408855 0.000000 1.821092 4.180812 6.890837 4.241482 4.944945 2.431734 5.054901 3.797589 2.783974 6.307628 6.385372 1.398210 2.435630 7.411916 7.445146 0.000000 2.791762 3.681975 7.405590 5.092223 5.148526 2.842143 4.853737 4.332720 2.428952 6.586291 6.033114 2.461671 1.405744 7.493440 7.260370 1.417643 0.000000 7.852181 5.516970 1.479052 2.815454 3.149411 4.600943 4.491943 3.239239 5.539400 2.504201 5.205522 5.310384 6.857424 3.625125 4.844510 6.647936 7.337367 0.000000 8.530619 2.533378 5.323955 5.825988 3.477996 4.795863 2.160012 4.667719 3.929554 3.943300 1.092618 6.171049 4.761560 3.449771 2.197049 6.710639 6.132446 6.266859 0.000000 2.959590 4.611083 5.433892 2.504697 4.164065 2.163146 4.886936 2.702228 3.422463 5.242731 6.284226 1.093724 3.936818 6.557443 6.995260 2.190078 3.464387 5.004022 6.932215 0.000000 4.976040 2.598518 7.391499 5.817035 4.884086 3.453240 4.005915 4.704227 2.171463 6.267098 4.801600 3.936411 1.093274 6.797020 6.180776 3.438752 2.184351 7.638756 4.562319 5.029643 0.000000 10.017961 5.292798 2.489867 5.087359 3.454844 5.965859 3.886079 4.732986 6.164352 2.150968 3.444572 7.229731 7.525067 1.093265 2.189034 8.397098 8.546494 3.792609 4.369972 7.382865 7.889290 0.000000 10.247142 4.531241 4.514195 6.255916 3.965372 6.181318 3.413310 5.430481 5.794591 3.444242 2.171213 7.593091 6.921857 2.170444 1.094687 8.463692 8.193018 5.740301 2.538028 8.082215 6.936420 2.523172 0.000000 2.913765 4.565887 8.495107 6.161236 6.214642 3.935676 5.825031 5.426245 3.427139 7.655943 6.925407 3.446088 2.175532 8.520161 8.206147 2.183666 1.093639 8.407630 6.906341 4.364190 2.530010 9.584437 9.095790 0.000000 7.087711 5.563169 2.121844 2.090281 3.292294 4.190032 4.712800 2.889059 5.333567 3.014274 5.637941 4.663493 6.589479 4.311315 5.461572 6.033634 6.887235 1.099696 6.681920 4.186884 7.475143 4.599438 6.432055 7.948715 0.000000 7.627891 5.165401 2.135160 3.117856 3.067496 4.392557 4.245568 3.230012 5.197570 2.671813 4.981448 5.137683 6.451634 3.735648 4.769231 6.376955 6.964127 1.106344 5.975712 4.965433 7.183367 4.040241 5.673263 8.001773 1.807553 0.000000 8.816433 6.566708 2.052260 3.800188 4.172920 5.695570 5.476943 4.328035 6.636474 3.302267 6.047120 6.350050 7.953703 4.176236 5.492206 7.691978 8.419525 1.101085 7.115216 5.962162 8.725668 4.060307 6.271216 9.484405 1.821783 1.809528 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7857833 0.2237494 0.1769977</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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8515 NPrTT= 43769 LenC2= 7523 LenP2D= 25028.</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= 206 RedAO= T EigKep= 4.83D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27.</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">-1223.26034087530</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21962004291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040720832395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.42635502892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206734986007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.44502978838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018674759462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.52936497587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084335187495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53496682084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005601844970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53598654993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001019729091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53616897447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182424541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53618705176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018077283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629179806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104746307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629144804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000350021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629210248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629225837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629229403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629229625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629229633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629229635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.53629229634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1223.53629230</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.219725415622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.556852548848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.772608176348e+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=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   939524096 MDV=   712072532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072532 LenY=   712029655</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=  21321 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">-2.62468934e-01 -8.47788122e-01 3.53762003e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040567031 0.026163956 0.003544396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903320 -0.000516231 -0.000868235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004092592 0.016393671 -0.001341063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002041482 0.076070868 -0.020551045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003745774 -0.001078115 0.001639541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004192268 0.001479436 0.000596907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087400 -0.016138459 -0.000413864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012774357 -0.065934022 0.012461991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005015814 -0.014775179 0.001459021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023615614 -0.017514127 -0.004085567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007885108 -0.002894258 -0.000246717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452777 0.006198190 -0.000697356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003286132 -0.001326471 -0.000767503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001800685 0.005832745 -0.000445899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003509304 -0.015848391 -0.002695983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023555134 -0.012637053 -0.002157920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008403914 -0.004773505 0.000887094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013294364 0.014945745 -0.003099755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003164730 -0.002447826 -0.000060463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904655 -0.001699270 -0.000204639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000591088 -0.002273383 -0.000094484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637676 0.002358845 0.001081690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001616507 -0.000739126 0.000196712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001077033 0.000051299 0.000140566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322151 0.003012547 0.006546952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004172993 0.001662016 0.004935043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001731337 0.006426100 0.004240585</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076070868</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014402738</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55718266347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721842794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035764470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721439007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004037871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721919042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004800348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721921226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721930678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721931063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721931068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721931074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55721931073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1223.55721931</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.218653887713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.516146186658e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.752918127933e+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=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   939524096 MDV=   712072532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072532 LenY=   712029655</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-100.711739 -18.845183 -18.797404 -18.754594 -10.002250 -10.001042 -10.000152 -9.991156 -9.981935 -9.945380 -9.944539 -9.944440 -9.941418 -9.939261 -9.936407 -9.933551 -9.923835 -9.918972 -9.190730 -7.016609 -7.002702 -7.002342 -1.031646 -0.973922 -0.949372 -0.828477 -0.802794 -0.779865 -0.734309 -0.716763 -0.708041 -0.685255 -0.640365 -0.619273 -0.599878 -0.568558 -0.548516 -0.526111 -0.518858 -0.478709 -0.457622 -0.451286 -0.446346 -0.435300 -0.428754 -0.415572 -0.413550 -0.407082 -0.396240 -0.369174 -0.368917 -0.366499 -0.365712 -0.359715 -0.353027 -0.342595 -0.334221 -0.320709 -0.303833 -0.287019 -0.277641 -0.264049 -0.254727 -0.247483 -0.228351 -0.213164 -0.204720 -0.111656 -0.069890 -0.058768 -0.044633 -0.023635 -0.003962 0.030310 0.049064 0.074674 0.088624 0.103315 0.115282 0.119530 0.122266 0.132476 0.136305 0.140775 0.149047 0.166022 0.173460 0.176128 0.185636 0.191897 0.198419 0.204178 0.209143 0.221096 0.238259 0.239938 0.244323 0.251525 0.263790 0.265493 0.271864 0.279992 0.289541 0.300538 0.304089 0.310896 0.316808 0.328094 0.334495 0.340704 0.343458 0.348461 0.350875 0.356904 0.367608 0.372076 0.379662 0.383391 0.384695 0.392407 0.400476 0.405283 0.411353 0.413906 0.441213 0.453631 0.467975 0.477835 0.485232 0.498252 0.500506 0.514659 0.518099 0.549222 0.565121 0.584707 0.591958 0.599470 0.603918 0.620991 0.630146 0.658910 0.665836 0.681596 0.688347 0.702747 0.743568 0.756515 0.781542 0.794284 0.810712 0.820942 0.850947 0.859559 0.870506 0.893318 0.913429 0.919708 0.938743 0.940949 0.953726 0.967267 0.986797 0.997477 1.032195 1.047102 1.060185 1.092758 1.108496 1.112265 1.130578 1.153236 1.157343 1.169629 1.173952 1.206644 1.218868 1.269455 1.304471 1.421452 1.451150 1.671012 1.736696 1.778461 5.867177 5.899477 5.902190 8.811379 22.218408 22.401836 22.481392 22.512417 22.530220 22.546175 22.562863 22.596508 22.638062 22.657178 22.674918 22.698348 22.754676 22.760506 41.514106 41.545079 41.566616 217.715050</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.218653887713D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3144.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Oct  5 21:00:30 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O O C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.000050 -0.258002 -0.242577 -0.222833 0.035804 0.189098 0.200343 0.124967 0.169693 0.235441 -0.412048 -0.325436 -0.339460 -0.398357 -0.183915 -0.192899 -0.188483 -0.512953 0.272226 0.295928 0.273488 0.263858 0.238341 0.262053 0.275782 0.219487 0.220405</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">17  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">18  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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">0.74384 1.22402 0.97469 1.01018 1.08937 0.92832 1.78818 1.79672 1.80256 0.22841 0.22770 0.22783 0.73830 0.84741 0.91546 0.68137 0.84244 0.97920 1.13229 0.85935 0.94564 0.90711 0.98474 1.19837 1.26396 0.15838 0.36637 0.45188 1.13229 0.85943 0.94148 0.89908 1.25617 0.99710 1.18250 0.42595 0.18102 0.39269 1.13252 0.85917 0.97141 0.87678 1.34035 1.03855 0.99145 0.46210 0.22190 0.36119 1.17425 0.81386 0.74066 0.47203 0.90467 0.88815 0.84233 -0.05305 -0.11943 0.28241 1.17429 0.81381 0.74906 0.45648 0.92025 0.90009 0.81129 -0.08325 -0.17197 0.24914 1.17445 0.81374 0.77275 0.37144 0.77497 0.93480 0.81717 -0.01377 -0.04448 0.19609 1.17451 0.81373 0.78009 0.34235 0.92444 0.85622 0.72411 0.03027 0.07149 0.16693 1.17440 0.81378 0.77278 0.33305 0.83021 0.89180 0.82434 -0.02570 0.01824 0.18731 1.17448 0.81384 0.77335 0.35210 0.93439 0.78811 0.79262 -0.01902 -0.02769 0.18357 1.17430 0.81410 0.74610 0.55386 0.90637 0.93779 0.80035 0.04446 0.17255 0.24406 1.17435 0.81396 0.75158 0.56772 0.89576 0.96944 0.75512 -0.01342 0.20562 0.19655 1.17433 0.81408 0.75068 0.54099 0.89906 0.94927 0.78378 0.01749 0.16606 0.23891 1.17434 0.81406 0.74973 0.56156 0.93363 0.90977 0.78614 0.17267 0.03685 0.24367 1.17443 0.81412 0.75816 0.53895 0.93164 0.93157 0.73651 0.04732 0.01973 0.23557 1.17447 0.81397 0.74439 0.67683 0.82046 0.88535 0.83641 -0.02450 -0.03675 0.24931 1.17440 0.81407 0.75585 0.54200 0.95025 0.89829 0.75873 0.13614 -0.05729 0.22019 1.17438 0.81431 0.75090 0.69673 0.96038 0.82921 0.83629 0.19180 0.13374 0.13349 0.51044 0.22127 0.50414 0.19244 0.50954 0.22152 0.51001 0.22746 0.51449 0.24594 0.51040 0.22561 0.50404 0.20532 0.51228 0.27776 0.51381 0.25447</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O O C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.046000 -0.268084 -0.267724 -0.255409 0.054113 0.180807 0.202843 0.115859 0.179781 0.234240 -0.393936 -0.316674 -0.334662 -0.382425 -0.187993 -0.139934 -0.192629 -0.521240 0.268284 0.303420 0.268940 0.262524 0.239573 0.263995 0.290641 0.209963 0.231725</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.61596625e-01 -1.22147131e+00 7.69987866e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1733 -3.1047 1.9571</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8530</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.6058 -104.2937 -112.7076</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3370 -2.4247 5.0559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5966 2.9087 -5.5053 -3.3370 -2.4247 5.0559</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-124.8872 -48.1812 -13.1748 -37.7698 -60.9155 4.7538 -26.7295 -5.2557 10.3965 -17.0488</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5498.3319 -1580.9793 -185.9084 -232.8823 -35.4181 -195.8072 5.7152 -58.9355 -25.2843 -1103.6863 -1007.6793 -325.7474 13.9577 -37.9582 -74.6100</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">-1223.5572193</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.863E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.704E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.9304949,2.1625344,-4.0930293,-2.4809587,-1.8027233,3.7589241</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H9Cl1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4615966 -1.2214713 0.7699879</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="5.08016862"
                        y3="1.48108742"
                        z3="0.09744989">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000113201 0.000081543 -0.000003621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038089 0.000013781 0.000004281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000143921 -0.000054909 0.000002972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000070820 0.000124397 -0.000007456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000081527 -0.000041504 -0.000044257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030996 0.000048680 -0.000006992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041613 0.000064862 0.000009032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011734 -0.000160550 0.000074582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030238 -0.000032298 -0.000003598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000095696 0.000118527 -0.000003486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000037644 -0.000015977 0.000011859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000109819 0.000037946 -0.000000788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018042 0.000020781 -0.000006669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019451 -0.000027755 0.000014324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000035520 -0.000027267 0.000003643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000239978 -0.000128659 -0.000003319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000060877 0.000033244 0.000004379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000053857 -0.000123279 0.000008328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000019997 0.000003072 0.000004270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000029493 0.000000102 -0.000003254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012198 0.000005340 0.000004201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003099 -0.000008062 -0.000004344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001127 -0.000000219 0.000011330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007354 0.000007774 -0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006827 0.000025681 -0.000020473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013356 0.000011390 -0.000030784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010712 0.000023360 -0.000013760</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1471667"
                        y3="-1.9368653"
                        z3="0.11526174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.1990956"
                        y3="1.78301162"
                        z3="-0.03957099"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.26690576"
                        y3="2.17941046"
                        z3="-0.52123915"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35968576"
                        y3="0.04585583"
                        z3="-0.05138973"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.14318126"
                        y3="0.30064758"
                        z3="-0.04062873"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.14024861"
                        y3="-1.37385554"
                        z3="-0.00274435"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.19003383"
                        y3="0.94455921"
                        z3="-0.21306939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26631259"
                        y3="-1.09942766"
                        z3="0.13294978"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.74024843"
                        y3="0.47170662"
                        z3="-0.08968463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.17369632"
                        y3="-2.32284583"
                        z3="-0.08519362"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3222514"
                        y3="1.09165881"
                        z3="-0.05972097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52352332"
                        y3="-1.72196462"
                        z3="0.29781924"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.77895887"
                        y3="-0.48185959"
                        z3="-0.21335588"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.49773616"
                        y3="-1.86233676"
                        z3="-0.22170821"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.56424969"
                        y3="0.47201244"
                        z3="0.10900926"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.68419191"
                        y3="-0.92893152"
                        z3="0.28979186"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.62391598"
                        y3="2.76843007"
                        z3="0.90155327"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.92417056"
                        y3="-3.38602574"
                        z3="-0.05057357"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.21832416"
                        y3="2.17005431"
                        z3="-0.20970488"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.57622985"
                        y3="-2.80662495"
                        z3="0.42423523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.80449588"
                        y3="-0.1066864"
                        z3="-0.265777"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.31838571"
                        y3="-2.58231896"
                        z3="-0.30232308"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.66961752"
                        y3="-1.38583984"
                        z3="0.41713952"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76812017"
                        y3="3.27649025"
                        z3="0.43377104"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.30464233"
                        y3="2.27102877"
                        z3="1.83678173"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.45027505"
                        y3="3.46652933"
                        z3="1.10692262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.60099999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9ClO3/c1-17-11-3-2-4-12-13(11)14(16)9-7-8(15)5-6-10(9)18-12/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,14,11,17,13,12,16,6,9,10,7,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s5;s4s5s6;s2s6;s3s5;s7;s6;s9;s10;s11s14;s1s12;s13s16;s3;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180467</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Oct-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H9ClO3)]</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="5.08017"
                        y3="1.48109"
                        z3="0.09745"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.14717"
                        y3="-1.93687"
                        z3="0.11526"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.1991"
                        y3="1.78301"
                        z3="-0.03957"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.26691"
                        y3="2.17941"
                        z3="-0.52124"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.35969"
                        y3="0.04586"
                        z3="-0.05139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.14318"
                        y3="0.30065"
                        z3="-0.04063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.14025"
                        y3="-1.37386"
                        z3="-0.00274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.19003"
                        y3="0.94456"
                        z3="-0.21307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.26631"
                        y3="-1.09943"
                        z3="0.13295"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.74025"
                        y3="0.47171"
                        z3="-0.08969"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1737"
                        y3="-2.32285"
                        z3="-0.08519"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.32225"
                        y3="1.09166"
                        z3="-0.05972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52352"
                        y3="-1.72197"
                        z3="0.29782"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.77896"
                        y3="-0.48186"
                        z3="-0.21336"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.49774"
                        y3="-1.86234"
                        z3="-0.22171"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.56425"
                        y3="0.47201"
                        z3="0.10901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.68419"
                        y3="-0.92893"
                        z3="0.28979"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.62392"
                        y3="2.76843"
                        z3="0.90155"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.92417"
                        y3="-3.38603"
                        z3="-0.05057"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.21832"
                        y3="2.17005"
                        z3="-0.20971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.57623"
                        y3="-2.80663"
                        z3="0.42424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8045"
                        y3="-0.10669"
                        z3="-0.26578"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.31839"
                        y3="-2.58232"
                        z3="-0.30232"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.66962"
                        y3="-1.38584"
                        z3="0.41714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76812"
                        y3="3.27649"
                        z3="0.43377"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.30464"
                        y3="2.27103"
                        z3="1.83678"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.45027"
                        y3="3.46653"
                        z3="1.10692"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="C 14 H 9 Cl 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.60099999999989</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/C14H9ClO3/c1-17-11-3-2-4-12-13(11)14(16)9-7-8(15)5-6-10(9)18-12/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,14,11,17,13,12,16,6,9,10,7,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s5;s4s5s6;s2s6;s3s5;s7;s6;s9;s10;s11s14;s1s12;s13s16;s3;s11;s12;s13;s14;s15;s17;s18;s18;s18;/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-12099.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=000180467-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180467</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000247 0.000070 0.033372 0.005865</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">-1.428467e-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">1321.0169208758</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="5.080169"
                                 y3="1.481087"
                                 z3="0.09745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.147167"
                                 y3="-1.936865"
                                 z3="0.115262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.199096"
                                 y3="1.783012"
                                 z3="-0.039571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.266906"
                                 y3="2.17941"
                                 z3="-0.521239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.359686"
                                 y3="0.045856"
                                 z3="-0.05139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.143181"
                                 y3="0.300648"
                                 z3="-0.040629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.140249"
                                 y3="-1.373856"
                                 z3="-0.002744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.190034"
                                 y3="0.944559"
                                 z3="-0.213069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.266313"
                                 y3="-1.099428"
                                 z3="0.13295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.740248"
                                 y3="0.471707"
                                 z3="-0.089685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.173696"
                                 y3="-2.322846"
                                 z3="-0.085194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.322251"
                                 y3="1.091659"
                                 z3="-0.059721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.523523"
                                 y3="-1.721965"
                                 z3="0.297819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.778959"
                                 y3="-0.48186"
                                 z3="-0.213356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.497736"
                                 y3="-1.862337"
                                 z3="-0.221708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.56425"
                                 y3="0.472012"
                                 z3="0.109009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.684192"
                                 y3="-0.928932"
                                 z3="0.289792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.623916"
                                 y3="2.76843"
                                 z3="0.901553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.924171"
                                 y3="-3.386026"
                                 z3="-0.050574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.218324"
                                 y3="2.170054"
                                 z3="-0.209705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.57623"
                                 y3="-2.806625"
                                 z3="0.424235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.804496"
                                 y3="-0.106686"
                                 z3="-0.265777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.318386"
                                 y3="-2.582319"
                                 z3="-0.302323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.669618"
                                 y3="-1.38584"
                                 z3="0.41714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.76812"
                                 y3="3.27649"
                                 z3="0.433771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.304642"
                                 y3="2.271029"
                                 z3="1.836782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.450275"
                                 y3="3.466529"
                                 z3="1.106923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 9 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.60099999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9ClO3/c1-17-11-3-2-4-12-13(11)14(16)9-7-8(15)5-6-10(9)18-12/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,14,11,17,13,12,16,6,9,10,7,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s5;s4s5s6;s2s6;s3s5;s7;s6;s9;s10;s11s14;s1s12;s13s16;s3;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.001435 0.000000 8.285901 5.005890 0.000000 5.427858 4.185727 2.997811 0.000000 6.599528 2.495909 2.530075 2.442740 0.000000 4.112466 2.454141 4.588330 2.397723 2.515826 0.000000 6.845023 1.410087 3.769088 3.695574 1.437394 2.831864 0.000000 5.306536 2.919608 3.128507 1.275043 1.483878 1.490577 2.514397 0.000000 4.604977 1.397892 5.317716 3.678247 2.870806 1.416158 2.425956 2.533487 0.000000 7.887508 3.765686 1.390170 3.036430 1.445257 3.887504 2.444107 2.596614 4.309358 0.000000 8.192791 2.361264 4.232209 4.908797 2.504896 4.229229 1.405487 3.824553 3.657595 2.851408 0.000000 2.789708 3.732769 5.564499 2.846038 3.827588 1.419954 4.250990 2.521256 2.439875 5.100405 5.645621 0.000000 4.103185 2.393027 6.719156 4.866012 4.280940 2.472014 3.692525 3.838587 1.412555 5.715736 4.750960 2.843383 0.000000 9.079312 4.199940 2.344374 4.417201 2.481451 4.986945 2.793350 3.862001 5.094712 1.415452 2.445920 6.302724 6.443636 0.000000 9.211992 3.661205 3.662094 5.183020 2.870795 5.123417 2.417500 4.338160 4.837766 2.457434 1.408470 6.528750 6.045260 1.408855 0.000000 1.821092 4.180811 6.890838 4.241483 4.944945 2.431734 5.054901 3.797589 2.783974 6.307628 6.385372 1.398211 2.435631 7.411917 7.445146 0.000000 2.791763 3.681974 7.405591 5.092223 5.148526 2.842144 4.853737 4.332720 2.428952 6.586290 6.033114 2.461672 1.405745 7.493441 7.260370 1.417643 0.000000 7.852182 5.516970 1.479052 2.815453 3.149411 4.600943 4.491943 3.239239 5.539400 2.504201 5.205522 5.310384 6.857424 3.625125 4.844510 6.647937 7.337368 0.000000 8.530620 2.533379 5.323956 5.825988 3.477996 4.795864 2.160011 4.667719 3.929555 3.943300 1.092617 6.171049 4.761561 3.449771 2.197048 6.710640 6.132446 6.266859 0.000000 2.959591 4.611082 5.433892 2.504697 4.164065 2.163145 4.886936 2.702228 3.422463 5.242731 6.284226 1.093724 3.936818 6.557443 6.995260 2.190078 3.464387 5.004022 6.932216 0.000000 4.976040 2.598518 7.391500 5.817034 4.884087 3.453241 4.005915 4.704227 2.171463 6.267098 4.801599 3.936412 1.093273 6.797020 6.180775 3.438751 2.184350 7.638756 4.562319 5.029643 0.000000 10.017962 5.292798 2.489867 5.087359 3.454844 5.965859 3.886079 4.732986 6.164353 2.150969 3.444573 7.229731 7.525067 1.093266 2.189035 8.397099 8.546495 3.792609 4.369972 7.382865 7.889290 0.000000 10.247142 4.531242 4.514196 6.255915 3.965372 6.181318 3.413310 5.430481 5.794592 3.444243 2.171213 7.593091 6.921857 2.170443 1.094687 8.463692 8.193018 5.740301 2.538028 8.082215 6.936421 2.523172 0.000000 2.913765 4.565887 8.495108 6.161236 6.214642 3.935677 5.825032 5.426246 3.427139 7.655943 6.925407 3.446089 2.175532 8.520162 8.206147 2.183666 1.093639 8.407631 6.906342 4.364191 2.530011 9.584438 9.095791 0.000000 7.087711 5.563168 2.121844 2.090280 3.292293 4.190032 4.712800 2.889059 5.333567 3.014274 5.637941 4.663492 6.589479 4.311316 5.461572 6.033634 6.887235 1.099696 6.681920 4.186884 7.475143 4.599438 6.432055 7.948715 0.000000 7.627891 5.165401 2.135160 3.117856 3.067496 4.392557 4.245569 3.230012 5.197571 2.671813 4.981448 5.137682 6.451634 3.735649 4.769231 6.376955 6.964127 1.106344 5.975713 4.965433 7.183368 4.040242 5.673264 8.001773 1.807553 0.000000 8.816433 6.566707 2.052259 3.800187 4.172919 5.695570 5.476943 4.328035 6.636474 3.302267 6.047120 6.350049 7.953702 4.176236 5.492206 7.691978 8.419525 1.101085 7.115216 5.962162 8.725668 4.060306 6.271216 9.484406 1.821783 1.809527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H9ClO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.928648"
                                 y3="0.931716"
                                 z3="-0.051138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.265318"
                                 y3="-2.069394"
                                 z3="0.131292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.299688"
                                 y3="1.906174"
                                 z3="-0.084109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.352982"
                                 y3="2.04802"
                                 z3="-0.616725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.608219"
                                 y3="0.024671"
                                 z3="-0.071365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.906936"
                                 y3="0.074025"
                                 z3="-0.101919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.50434"
                                 y3="-1.406373"
                                 z3="0.014787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.372005"
                                 y3="0.819905"
                                 z3="-0.274516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.918426"
                                 y3="-1.326162"
                                 z3="0.109853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.949966"
                                 y3="0.560845"
                                 z3="-0.103017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.61279"
                                 y3="-2.269523"
                                 z3="-0.026486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.146034"
                                 y3="0.765095"
                                 z3="-0.159609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.123244"
                                 y3="-2.044737"
                                 z3="0.275307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.064689"
                                 y3="-0.307561"
                                 z3="-0.185288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.896948"
                                 y3="-1.70613"
                                 z3="-0.158066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.33599"
                                 y3="0.05075"
                                 z3="0.009828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.344344"
                                 y3="-1.349844"
                                 z3="0.228868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.631321"
                                 y3="2.86658"
                                 z3="0.820602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.450125"
                                 y3="-3.34821"
                                 z3="0.035063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.127871"
                                 y3="1.843874"
                                 z3="-0.338879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.089479"
                                 y3="-3.126211"
                                 z3="0.431895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.056983"
                                 y3="0.14869"
                                 z3="-0.234442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.774662"
                                 y3="-2.358486"
                                 z3="-0.206934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.291202"
                                 y3="-1.882195"
                                 z3="0.355789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.744545"
                                 y3="3.289941"
                                 z3="0.326916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.338784"
                                 y3="2.370472"
                                 z3="1.765216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.394741"
                                 y3="3.635302"
                                 z3="1.017186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 9 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.60099999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9ClO3/c1-17-11-3-2-4-12-13(11)14(16)9-7-8(15)5-6-10(9)18-12/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,14,11,17,13,12,16,6,9,10,7,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s5;s4s5s6;s2s6;s3s5;s7;s6;s9;s10;s11s14;s1s12;s13s16;s3;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7857833 0.2237494 0.1769976</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= 8515 NPrTT= 43769 LenC2= 7523 LenP2D= 25028.</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= 206 RedAO= T EigKep= 4.83D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27.</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">-1223.29245623172</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.03860766408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.253848567646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.36184860195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323240937872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.49035130222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128502700267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.54477487771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054423575497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55504028984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010265412126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55676920760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001728917764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55711532741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346119807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55715357539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038247976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55715531414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001738751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719602152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040707379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719613801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719619494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719646487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719650778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719651023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719651031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719651031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.55719651030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1223.55719651</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">1.218653803230e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.516145674542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.752917753926e+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=231886669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148720 IEndB=      148720 NGot=   939524096 MDV=   712072196</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072196 LenY=   712029319</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=  21321 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523616 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=231746157.</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= 21321 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 6.64D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 2.54D+02 1.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.68D+00 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 1.05D-03 3.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 2.79D-07 3.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 4.13D-11 4.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 4.52D-15 7.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 413 with 84 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 181.69 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">279.998 5.863 193.273 3.627 -4.896 71.798</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">498.359 7.221 476.791 12.971 -35.726 113.654</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">PT1758S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Oct  5 21:08:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-100.71176 -18.84519 -18.79740 -18.75459 -10.00226 -10.00105 -10.00015 -9.99116 -9.98194 -9.94538 -9.94454 -9.94444 -9.94142 -9.93926 -9.93641 -9.93355 -9.92384 -9.91897 -9.19075 -7.01662 -7.00272 -7.00236 -1.03165 -0.97392 -0.94937 -0.82848 -0.80280 -0.77987 -0.73431 -0.71676 -0.70804 -0.68526 -0.64037 -0.61928 -0.59988 -0.56856 -0.54852 -0.52611 -0.51886 -0.47871 -0.45762 -0.45129 -0.44635 -0.43530 -0.42876 -0.41557 -0.41355 -0.40708 -0.39624 -0.36918 -0.36892 -0.36650 -0.36571 -0.35972 -0.35303 -0.34260 -0.33422 -0.32071 -0.30384 -0.28702 -0.27764 -0.26405 -0.25473 -0.24748 -0.22835 -0.21316 -0.20472</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.11166 -0.06989 -0.05877 -0.04464 -0.02364 -0.00397 0.03031 0.04906 0.07467 0.08863 0.10331 0.11528 0.11953 0.12226 0.13248 0.13630 0.14078 0.14904 0.16602 0.17344 0.17613 0.18563 0.19188 0.19842 0.20417 0.20915 0.22107 0.23825 0.23990 0.24435 0.25153 0.26376 0.26553 0.27186 0.27999 0.28954 0.30052 0.30407 0.31089 0.31679 0.32809 0.33448 0.34071 0.34344 0.34846 0.35088 0.35690 0.36759 0.37207 0.37968 0.38337 0.38469 0.39240 0.40050 0.40530 0.41134 0.41390 0.44123 0.45363 0.46797 0.47783 0.48523 0.49826 0.50050 0.51467 0.51809 0.54921 0.56513 0.58470 0.59195 0.59947 0.60392 0.62099 0.63013 0.65893 0.66583 0.68158 0.68833 0.70273 0.74357 0.75647 0.78152 0.79429 0.81072 0.82092 0.85094 0.85955 0.87050 0.89332 0.91342 0.91970 0.93873 0.94093 0.95373 0.96724 0.98679 0.99749 1.03216 1.04710 1.06017 1.09275 1.10847 1.11226 1.13057 1.15322 1.15733 1.16963 1.17396 1.20664 1.21886 1.26945 1.30445 1.42146 1.45115 1.67101 1.73669 1.77845 5.86722 5.89952 5.90220 8.81137 22.21841 22.40184 22.48139 22.51242 22.53022 22.54617 22.56286 22.59651 22.63806 22.65717 22.67492 22.69834 22.75467 22.76050 41.51411 41.54508 41.56662 217.71503</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O O C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.046040 -0.268032 -0.267712 -0.255403 0.054227 0.180944 0.202619 0.115670 0.179767 0.234264 -0.393898 -0.316728 -0.334713 -0.382295 -0.187943 -0.139903 -0.192595 -0.521336 0.268273 0.303436 0.268931 0.262540 0.239561 0.263980 0.290672 0.209979 0.231733</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.046040 -0.268032 -0.267712 -0.255403 0.054227 0.180944 0.202619 0.115670 0.179767 0.234264 -0.125625 -0.013292 -0.065782 -0.119755 0.051618 -0.139903 0.071385 0.211049</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.47345246e-01 -1.15817156e+00 8.10735098e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.79998151e+02 5.86285199e+00 1.93272676e+02 3.62701009e+00 -4.89601657e+00 7.17975860e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6037 -0.0015 -0.0007 0.0014 3.2390 6.4987 40.3951 59.0076 109.6804</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">40.3844 59.0026 109.6715 119.6681 136.6524 143.7600 157.3273 224.0111 243.2514 258.0545 279.1913 312.0274 338.4878 349.4427 395.2524 429.3777 447.1971 472.9872 493.4169 505.6006 531.9820 553.8654 603.2158 610.4079 656.1878 664.0776 677.5628 714.7962 768.4521 785.7546 813.5983 821.8098 832.2008 891.3618 911.3920 922.5469 927.2842 956.3516 979.2888 1021.2967 1061.9795 1069.6094 1106.5750 1108.1945 1146.9824 1157.7877 1169.9765 1200.8849 1222.4486 1241.4410 1244.3621 1281.2010 1370.9314 1398.8095 1409.8182 1413.6790 1414.8785 1445.3028 1451.9339 1458.7937 1481.7070 1546.2338 1563.2446 1587.5098 1603.8198 1620.6899 2983.8858 3097.6990 3130.8693 3150.8247 3163.5092 3171.5954 3175.5879 3182.4096 3185.6468</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">7.0766 4.7520 2.1626 5.5251 8.4005 1.7222 5.6130 6.1684 5.5118 3.4600 9.7469 6.0968 7.2270 6.2371 6.9044 3.7167 5.8979 6.2112 5.2920 5.9590 4.0790 7.5662 6.9923 4.9233 7.6816 5.0797 6.2768 3.1870 6.1015 2.1302 2.7909 1.5034 6.7477 1.4222 8.4752 1.5218 5.4575 1.3420 1.3259 5.5192 1.8625 1.9555 1.2535 2.1554 1.4043 1.7196 1.2251 2.3774 3.7662 2.7757 1.7570 3.3642 6.9553 9.5577 2.0175 3.1886 2.6928 1.2631 2.7009 1.6197 1.0812 7.2164 7.0489 8.6770 7.4725 8.1576 1.0322 1.0996 1.1054 1.0878 1.0888 1.0926 1.0924 1.0980 1.0990</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0068 0.0097 0.0153 0.0466 0.0924 0.0210 0.0819 0.1824 0.1922 0.1358 0.4476 0.3497 0.4879 0.4487 0.6355 0.4037 0.6949 0.8187 0.7591 0.8975 0.6801 1.3675 1.4991 1.0808 1.9488 1.3198 1.6978 0.9594 2.1228 0.7749 1.0885 0.5982 2.7534 0.6658 4.1477 0.7631 2.7648 0.7232 0.7491 3.3918 1.2376 1.3181 0.9043 1.5596 1.0885 1.3581 0.9881 2.0200 3.3160 2.5204 1.6029 3.2536 7.7019 11.0184 2.3626 3.7545 3.1761 1.5545 3.3547 2.0309 1.3985 10.1653 10.1490 12.8840 11.3248 12.6244 5.4148 6.2169 6.3840 6.3627 6.4201 6.4754 6.4907 6.5519 6.5713</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">1.2659 0.3503 6.3610 1.1015 0.1031 1.2503 3.1165 0.2618 4.1055 3.2714 2.0187 2.1385 2.4985 4.4591 3.8210 1.5898 9.5337 1.0107 6.5109 14.1172 12.9881 2.6061 24.3618 4.0892 2.2496 12.1170 33.0295 15.0490 6.9350 24.1542 48.0966 63.0261 8.4275 2.3183 28.5919 11.4905 10.6485 1.3571 1.9726 110.4663 5.6141 10.2818 10.7004 39.3166 0.9471 22.1286 3.4474 2.1774 28.5996 95.4724 3.8730 229.4481 5.3109 7.6039 3.5173 73.4888 139.4148 105.0468 155.1157 90.4201 59.3418 108.2258 103.1141 110.1470 112.9261 46.8074 59.7435 32.3740 10.7455 9.6083 0.6662 4.9868 3.3337 2.6271 6.0870</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000085358 -0.000066611 -0.000036064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000033847 0.000161021 -0.000037337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000057286 -0.000036771 0.000020679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000129658 0.000098731 -0.000015719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000012850 -0.000010712 0.000003004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000026653 -0.000020958 -0.000005377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000067498 0.000091875 0.000015616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000217163 -0.000134464 0.000005254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000056524 -0.000062207 0.000011997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000023970 -0.000084816 0.000019392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000016789 0.000006204 -0.000006428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000033734 0.000013970 -0.000011040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000012007 0.000005879 0.000009544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000000403 -0.000014355 -0.000016885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000004002 -0.000003898 0.000008925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000004942 0.000002219 -0.000005963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000025056 0.000023480 -0.000048696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000007134 -0.000016514 -0.000049833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000009459 0.000028583 -0.000013209</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.147167"
                        y3="-1.936865"
                        z3="0.115262"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.199096"
                        y3="1.783012"
                        z3="-0.039571"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.266906"
                        y3="2.17941"
                        z3="-0.521239"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.359686"
                        y3="0.045856"
                        z3="-0.05139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.143181"
                        y3="0.300648"
                        z3="-0.040629"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.140249"
                        y3="-1.373856"
                        z3="-0.002744"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.190034"
                        y3="0.944559"
                        z3="-0.213069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.266313"
                        y3="-1.099428"
                        z3="0.13295"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.740248"
                        y3="0.471707"
                        z3="-0.089685"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.173696"
                        y3="-2.322846"
                        z3="-0.085194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.322251"
                        y3="1.091659"
                        z3="-0.059721"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.523523"
                        y3="-1.721965"
                        z3="0.297819"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.778959"
                        y3="-0.48186"
                        z3="-0.213356"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.497736"
                        y3="-1.862337"
                        z3="-0.221708"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.56425"
                        y3="0.472012"
                        z3="0.109009"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.684192"
                        y3="-0.928932"
                        z3="0.289792"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.623916"
                        y3="2.76843"
                        z3="0.901553"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.924171"
                        y3="-3.386026"
                        z3="-0.050574"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.218324"
                        y3="2.170054"
                        z3="-0.209705"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.57623"
                        y3="-2.806625"
                        z3="0.424235"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.804496"
                        y3="-0.106686"
                        z3="-0.265777"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.318386"
                        y3="-2.582319"
                        z3="-0.302323"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.669618"
                        y3="-1.38584"
                        z3="0.41714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76812"
                        y3="3.27649"
                        z3="0.433771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.304642"
                        y3="2.271029"
                        z3="1.836782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.450275"
                        y3="3.466529"
                        z3="1.106923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.60099999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9ClO3/c1-17-11-3-2-4-12-13(11)14(16)9-7-8(15)5-6-10(9)18-12/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,14,11,17,13,12,16,6,9,10,7,5,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27ClOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s5;s4s5s6;s2s6;s3s5;s7;s6;s9;s10;s11s14;s1s12;s13s16;s3;s11;s12;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
