<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245912</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.01558"
                        y3="-2.38165"
                        z3="-1.66371"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.19421"
                        y3="2.58386"
                        z3="0.78368"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.01118"
                        y3="1.43938"
                        z3="1.42148"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.41182"
                        y3="-0.76174"
                        z3="1.04169"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.77589"
                        y3="-0.65248"
                        z3="1.61815"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8108"
                        y3="-0.49621"
                        z3="0.52967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.70938"
                        y3="0.25543"
                        z3="0.26976"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39117"
                        y3="0.36233"
                        z3="0.92701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.64589"
                        y3="-1.56562"
                        z3="0.18168"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.93236"
                        y3="0.7337"
                        z3="-0.13452"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.53803"
                        y3="1.40479"
                        z3="0.2450"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.18915"
                        y3="-0.92533"
                        z3="-0.33405"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.60209"
                        y3="-1.40251"
                        z3="-0.82593"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.88704"
                        y3="0.89015"
                        z3="-1.14153"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.82085"
                        y3="1.37709"
                        z3="-0.37068"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43958"
                        y3="-0.93484"
                        z3="-0.92869"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.72331"
                        y3="-0.17721"
                        z3="-1.48812"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2673"
                        y3="0.21062"
                        z3="-0.95411"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.96317"
                        y3="-1.55475"
                        z3="2.24294"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.81175"
                        y3="0.22766"
                        z3="2.31269"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.20774"
                        y3="-1.61359"
                        z3="0.52805"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.55862"
                        y3="-2.52197"
                        z3="0.69296"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.27695"
                        y3="1.56378"
                        z3="0.14065"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.58017"
                        y3="-1.83134"
                        z3="-0.33453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.25336"
                        y3="-2.23282"
                        z3="-1.0942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.98108"
                        y3="1.84524"
                        z3="-1.65664"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.41976"
                        y3="2.28821"
                        z3="-0.36297"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.24792"
                        y3="0.16044"
                        z3="-1.43374"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.46804"
                        y3="-0.05264"
                        z3="-2.27225"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.23775"
                        y3="2.56443"
                        z3="1.22855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C14H12ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">249.60829999999987</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/C14H12ClNO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,9,10,18,15,12,5,6,16,7,11,8,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s6;s2s7;s7;s9;s10;s11;s1s12;s13s14;s15s16;s5;s5;s4;s9;s10;s12;s13;s14;s15;s18;s17;s2;/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-4253.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=000245912.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">000245912</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">16 11 30 8 5 8 21 6 19 20 9 10 8 11 12 13 22 14 23 15 16 24 17 25 17 26 18 27 18 29 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.722 1.3411 1.055 1.2446 1.4849 1.3862 1.0154 1.5101 1.1133 1.1218 1.4008 1.4031 1.4769 1.4171 1.4103 1.3987 1.0879 1.3964 1.0928 1.4232 1.3847 1.0917 1.398 1.0888 1.3995 1.0892 1.3785 1.0904 1.4135 1.0886 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 5 5 8 4 4 4 6 6 19 5 5 9 8 8 11 3 3 4 6 6 13 6 6 14 2 2 7 7 7 16 9 9 17 10 10 17 11 11 18 1 1 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 4 4 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">30 8 21 21 6 19 20 19 20 20 9 10 10 11 12 12 4 7 7 13 22 22 14 23 23 7 15 15 16 24 24 17 25 25 17 26 26 18 27 27 12 18 18 14 29 29 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">112.6806 120.3049 116.2771 121.4666 110.9383 108.2259 109.1149 111.9064 110.0716 106.441 120.5742 119.427 119.9988 118.0984 123.6961 118.2055 119.474 120.7963 119.6816 119.8362 120.4333 119.7301 119.9215 119.6478 120.4307 123.7879 114.9581 121.2541 119.7906 120.3498 119.8596 120.1796 119.8346 119.9858 120.1096 119.8883 120.0021 119.4376 118.4103 122.1521 119.4164 118.5116 122.072 119.9541 120.0525 119.9934 119.2403 121.0131 119.7467</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">30 30 8 8 8 21 21 21 5 5 21 21 4 4 19 19 20 20 5 5 10 10 5 5 9 9 11 11 12 12 8 8 12 12 8 8 11 11 6 6 22 22 6 6 23 23 2 2 7 7 7 7 24 24 9 9 25 25 10 10 26 26 11 11 27 27 1 1 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 11 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">7 15 6 19 20 6 19 20 3 7 3 7 9 10 9 10 9 10 13 22 13 22 14 23 14 23 3 4 3 4 2 15 2 15 16 24 16 24 17 25 17 25 17 26 17 26 18 27 18 27 1 18 1 18 14 29 14 29 13 29 13 29 16 28 16 28 15 28 15 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">0.043 -179.9289 -95.2038 141.6647 26.2298 69.135 -53.9965 -169.4314 -6.5757 175.9262 -170.0895 12.4125 -105.38 74.6548 15.6044 -164.3608 133.7498 -46.2154 -179.795 -0.046 0.17 179.919 179.9187 -0.1183 -0.0468 179.9163 -1.3508 176.1135 178.6472 -3.8885 0.0121 179.9823 -179.9861 -0.0158 -179.9783 0.0498 0.0197 -179.9522 -0.1822 179.8034 -179.933 0.0526 -0.0649 -179.9868 179.9723 0.0504 179.9911 -0.0228 0.0183 -179.9955 179.9742 -0.0267 -0.0538 179.9453 0.0709 -179.981 -179.9147 0.0333 0.0531 -179.895 179.9749 0.0268 -0.024 179.9864 179.9904 0.0008 -179.972 0.0177 0.0289 -179.9814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 8093 LenP2D= 26285.</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= 212 RedAO= T EigKep= 4.79D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 20 out of a maximum of 160</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00106 0.00183 0.00413 0.00996 0.01496 0.01685 0.01749 0.01937 0.01971 0.02017 0.02050 0.02062 0.02094 0.02103 0.02105 0.02109 0.02112 0.02112 0.02131 0.02136 0.02189 0.02226 0.02365 0.04098 0.05763 0.06437 0.10098 0.10492 0.13827 0.15661 0.15781 0.15977 0.16001 0.16004 0.16007 0.16032 0.16061 0.16453 0.19590 0.20973 0.21864 0.22005 0.22101 0.22546 0.23020 0.23583 0.24052 0.24463 0.24968 0.25835 0.27894 0.30044 0.30773 0.31823 0.32398 0.32967 0.34477 0.34482 0.34622 0.34776 0.34878 0.34911 0.34963 0.35053 0.35152 0.36197 0.39074 0.40353 0.41657 0.41846 0.42125 0.43106 0.43951 0.45215 0.45484 0.45856 0.45931 0.46668 0.47343 0.48224 0.52657 0.62846 0.78376 0.92208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.02952495D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00207761 0.00000235 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000121 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">3.45044 2.59521 1.96401 2.45465 2.79097 2.59245 1.92754 2.87973 2.09331 2.08829 2.67621 2.68189 2.81347 2.72235 2.69025 2.67232 2.07350 2.66753 2.07246 2.68621 2.64287 2.06903 2.67039 2.07045 2.67495 2.07056 2.65136 2.06598 2.67426 2.07036 2.06689 1.86051 2.14026 2.04833 2.09457 1.95691 1.91504 1.84703 1.91947 1.95105 1.87121 2.10109 2.10484 2.07713 2.05551 2.15411 2.07356 2.09540 2.09589 2.09189 2.10516 2.08754 2.09048 2.10265 2.08583 2.09470 2.13489 2.05847 2.08982 2.09424 2.12363 2.06532 2.09515 2.09270 2.09533 2.09750 2.09198 2.09370 2.10675 2.06118 2.11526 2.08088 2.07909 2.12321 2.08878 2.09752 2.09689 2.07878 2.10490 2.09951 0.00387 -3.13789 -2.33115 1.81373 -0.19976 0.81722 -1.32109 2.94860 0.00062 3.14132 3.13526 -0.00722 -2.21114 0.94698 -0.07535 3.08277 2.00111 -1.12396 -3.12122 0.01883 0.00411 -3.13903 3.12401 -0.01362 -0.00127 -3.13891 -0.01796 3.12452 3.12666 -0.01404 0.00750 -3.13393 -3.13698 0.00478 3.13526 -0.00991 -0.00328 3.13474 -0.00435 3.14031 3.13878 0.00026 -0.00131 -3.13861 3.13630 -0.00100 3.13875 -0.00193 -0.00300 3.13951 3.14085 -0.00005 0.00271 -3.13819 0.00172 -3.13977 3.14024 -0.00125 0.00109 -3.14060 3.13839 -0.00330 -0.00034 -3.14137 3.14031 -0.00072 -3.13899 0.00204 0.00191 -3.14025</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00001 0.00002 -0.00002 0.00004 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">0.00003 -0.00001 0.00010 0.00013 0.00005 -0.00006 0.00001 -0.00004 -0.00002 0.00000 -0.00003 0.00005 -0.00007 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00008 -0.00007 -0.00004 0.00010 -0.00008 0.00004 0.00008 0.00003 -0.00001 -0.00006 0.00006 -0.00006 0.00000 0.00001 -0.00005 0.00004 -0.00003 -0.00006 0.00009 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00007 -0.00003 -0.00003 -0.00004 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00025 0.00024 -0.00072 -0.00073 -0.00073 -0.00178 -0.00180 -0.00179 -0.00052 -0.00067 0.00057 0.00042 0.00169 0.00160 0.00171 0.00162 0.00165 0.00156 -0.00008 -0.00008 0.00000 0.00000 0.00018 0.00045 0.00009 0.00037 -0.00032 -0.00018 -0.00055 -0.00040 0.00001 0.00002 0.00022 0.00023 0.00011 0.00008 -0.00012 -0.00015 -0.00010 -0.00009 -0.00010 -0.00009 -0.00009 -0.00007 -0.00037 -0.00035 -0.00018 -0.00015 -0.00019 -0.00016 -0.00023 -0.00003 -0.00021 -0.00001 0.00010 0.00008 0.00009 0.00007 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00028 0.00027 0.00008 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">0.00007 0.00003 0.00000 0.00005 0.00010 -0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00007 0.00002 0.00004 -0.00003 -0.00016 0.00001 0.00009 0.00005 0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00003 -0.00005 -0.00018 0.00004 0.00014 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00001 0.00004 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00009 -0.00007 -0.00067 -0.00065 -0.00062 -0.00039 -0.00037 -0.00033 0.00021 0.00041 -0.00008 0.00012 0.00161 0.00154 0.00145 0.00137 0.00158 0.00151 -0.00007 -0.00019 0.00001 -0.00012 0.00008 0.00003 0.00000 -0.00004 0.00027 0.00007 0.00026 0.00007 -0.00006 -0.00009 -0.00006 -0.00008 0.00010 0.00019 0.00010 0.00019 0.00001 -0.00007 0.00013 0.00005 -0.00003 0.00014 0.00002 0.00019 0.00003 0.00004 0.00005 0.00007 0.00011 -0.00007 0.00003 -0.00016 -0.00003 -0.00013 0.00005 -0.00005 0.00004 0.00014 -0.00012 -0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00015 -0.00017 0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">0.00010 0.00002 0.00010 0.00018 0.00015 -0.00011 0.00002 -0.00006 -0.00001 -0.00003 0.00000 0.00005 -0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00005 0.00000 -0.00001 -0.00011 -0.00013 -0.00001 0.00015 -0.00011 -0.00012 0.00009 0.00012 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00022 -0.00002 0.00023 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00008 0.00008 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00015 0.00017 -0.00139 -0.00138 -0.00134 -0.00217 -0.00216 -0.00212 -0.00031 -0.00026 0.00049 0.00054 0.00330 0.00314 0.00315 0.00299 0.00323 0.00307 -0.00015 -0.00028 0.00001 -0.00012 0.00025 0.00048 0.00009 0.00032 -0.00006 -0.00010 -0.00029 -0.00033 -0.00006 -0.00007 0.00017 0.00015 0.00021 0.00028 -0.00003 0.00004 -0.00009 -0.00016 0.00003 -0.00003 -0.00012 0.00007 -0.00035 -0.00016 -0.00016 -0.00010 -0.00014 -0.00009 -0.00012 -0.00011 -0.00018 -0.00018 0.00007 -0.00005 0.00014 0.00002 0.00004 0.00015 -0.00015 -0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00013 0.00010 0.00012 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">3.45054 2.59522 1.96411 2.45483 2.79112 2.59234 1.92756 2.87967 2.09330 2.08826 2.67622 2.68194 2.81344 2.72236 2.69024 2.67234 2.07350 2.66753 2.07245 2.68617 2.64287 2.06902 2.67037 2.07044 2.67496 2.07056 2.65140 2.06598 2.67421 2.07036 2.06689 1.86040 2.14013 2.04832 2.09472 1.95680 1.91491 1.84712 1.91960 1.95109 1.87118 2.10112 2.10485 2.07711 2.05553 2.15410 2.07355 2.09518 2.09588 2.09213 2.10519 2.08752 2.09047 2.10264 2.08580 2.09474 2.13481 2.05855 2.08983 2.09422 2.12363 2.06533 2.09513 2.09269 2.09536 2.09751 2.09198 2.09369 2.10676 2.06121 2.11521 2.08086 2.07908 2.12325 2.08878 2.09755 2.09686 2.07874 2.10490 2.09954 0.00402 -3.13772 -2.33254 1.81234 -0.20111 0.81505 -1.32325 2.94648 0.00031 3.14106 3.13576 -0.00668 -2.20784 0.95011 -0.07220 3.08576 2.00434 -1.12089 -3.12137 0.01856 0.00412 -3.13915 3.12427 -0.01314 -0.00118 -3.13859 -0.01801 3.12442 3.12638 -0.01438 0.00745 -3.13400 -3.13681 0.00493 3.13546 -0.00963 -0.00331 3.13478 -0.00445 3.14015 3.13882 0.00023 -0.00143 -3.13854 3.13596 -0.00116 3.13859 -0.00203 -0.00314 3.13942 3.14073 -0.00016 0.00253 -3.13836 0.00179 -3.13982 3.14037 -0.00123 0.00113 -3.14045 3.13824 -0.00334 -0.00034 -3.14133 3.14026 -0.00074 -3.13886 0.00214 0.00203 -3.14016</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">0.000061 0.000013 0.007330 0.002078</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.075278e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">16 11 30 8 5 8 21 6 19 20 9 10 8 11 12 13 22 14 23 15 16 24 17 25 17 26 18 27 18 29 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8259 1.3733 1.0393 1.2989 1.4769 1.3719 1.02 1.5239 1.1077 1.1051 1.4162 1.4192 1.4888 1.4406 1.4236 1.4141 1.0973 1.4116 1.0967 1.4215 1.3985 1.0949 1.4131 1.0956 1.4155 1.0957 1.403 1.0933 1.4152 1.0956 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 5 5 8 4 4 4 6 6 19 5 5 9 8 8 11 3 3 4 6 6 13 6 6 14 2 2 7 7 7 16 9 9 17 10 10 17 11 11 18 1 1 12 13 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 4 4 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">30 8 21 21 6 19 20 19 20 20 9 10 10 11 12 12 4 7 7 13 22 22 14 23 23 7 15 15 16 24 24 17 25 25 17 26 26 18 27 27 12 18 18 14 29 29 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">106.5996 122.6278 117.3608 120.0103 112.123 109.7235 105.8271 109.9777 111.787 107.2124 120.3838 120.5987 119.0109 117.772 123.4214 118.8064 120.0575 120.0857 119.8567 120.6168 119.6073 119.7758 120.4729 119.5094 120.0173 122.3201 117.9418 119.738 119.9909 121.6749 118.3339 120.0432 119.9028 120.0537 120.1776 119.8617 119.9602 120.708 118.0967 121.1954 119.2258 119.1231 121.6511 119.6781 120.1792 120.1427 119.1051 120.602 120.2929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">30 30 8 8 8 21 21 21 5 5 21 21 4 4 19 19 20 20 5 5 10 10 5 5 9 9 11 11 12 12 8 8 12 12 8 8 11 11 6 6 22 22 6 6 23 23 2 2 7 7 7 7 24 24 9 9 25 25 10 10 26 26 11 11 27 27 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 11 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">7 15 6 19 20 6 19 20 3 7 3 7 9 10 9 10 9 10 13 22 13 22 14 23 14 23 3 4 3 4 2 15 2 15 16 24 16 24 17 25 17 25 17 26 17 26 18 27 18 27 1 18 1 18 14 29 14 29 13 29 13 29 16 28 16 28 15 28 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">0.2215 -179.7877 -133.5649 103.919 -11.4456 46.8232 -75.6929 168.9425 0.0353 179.9847 179.6372 -0.4134 -126.6892 54.2579 -4.3174 176.6296 114.6549 -64.3981 -178.8327 1.079 0.2352 -179.8531 178.9928 -0.7804 -0.073 -179.8463 -1.0288 179.0218 179.1446 -0.8047 0.4298 -179.5609 -179.7355 0.2738 179.637 -0.5679 -0.1878 179.6072 -0.2495 179.9263 179.839 0.0148 -0.0751 -179.8293 179.697 -0.0572 179.8371 -0.1105 -0.1717 179.8806 179.9573 -0.003 0.1554 -179.8048 0.0984 -179.8957 179.9224 -0.0717 0.0627 -179.9432 179.8166 -0.1893 -0.0197 -179.9874 179.9263 -0.0414 -179.8509 0.1169 0.1094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.015579"
                                 y3="-2.381648"
                                 z3="-1.663705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.194214"
                                 y3="2.583856"
                                 z3="0.783678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.011175"
                                 y3="1.439378"
                                 z3="1.421481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.411818"
                                 y3="-0.761735"
                                 z3="1.041692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.775887"
                                 y3="-0.652483"
                                 z3="1.618152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.810802"
                                 y3="-0.496212"
                                 z3="0.529673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.70938"
                                 y3="0.255428"
                                 z3="0.269757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.391171"
                                 y3="0.362332"
                                 z3="0.927011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.645887"
                                 y3="-1.565621"
                                 z3="0.181681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.932356"
                                 y3="0.733702"
                                 z3="-0.134517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.538028"
                                 y3="1.404788"
                                 z3="0.244996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.189146"
                                 y3="-0.925327"
                                 z3="-0.334046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.602094"
                                 y3="-1.402511"
                                 z3="-0.825934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.887041"
                                 y3="0.89015"
                                 z3="-1.141527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.820847"
                                 y3="1.377087"
                                 z3="-0.370675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.43958"
                                 y3="-0.934844"
                                 z3="-0.92869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.723312"
                                 y3="-0.177213"
                                 z3="-1.488118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.267296"
                                 y3="0.21062"
                                 z3="-0.954105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.963172"
                                 y3="-1.554746"
                                 z3="2.242935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.81175"
                                 y3="0.227661"
                                 z3="2.312693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.207741"
                                 y3="-1.613585"
                                 z3="0.528046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.558616"
                                 y3="-2.521971"
                                 z3="0.69296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.276947"
                                 y3="1.563778"
                                 z3="0.140651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.580168"
                                 y3="-1.831341"
                                 z3="-0.33453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.253363"
                                 y3="-2.232817"
                                 z3="-1.094203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.981083"
                                 y3="1.845244"
                                 z3="-1.656642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.419759"
                                 y3="2.288205"
                                 z3="-0.362967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.247916"
                                 y3="0.160435"
                                 z3="-1.433742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.468043"
                                 y3="-0.052643"
                                 z3="-2.272251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.237753"
                                 y3="2.564433"
                                 z3="1.228546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H12ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">249.60829999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12ClNO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,9,10,18,15,12,5,6,16,7,11,8,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s6;s2s7;s7;s9;s10;s11;s1s12;s13s14;s15s16;s5;s5;s4;s9;s10;s12;s13;s14;s15;s18;s17;s2;/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">0.6255149 0.1823930 0.1576916</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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                            dictRef="cc:occupation"
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 y3="0.364862"
                                 z3="0.355311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.556013"
                                 y3="0.473268"
                                 z3="1.049322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.934927"
                                 y3="-1.41612"
                                 z3="0.533679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.987789"
                                 y3="0.455134"
                                 z3="-0.719524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.906091"
                                 y3="1.290406"
                                 z3="0.732894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.145918"
                                 y3="-0.602868"
                                 z3="-0.651339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.006289"
                                 y3="-1.492665"
                                 z3="-0.386149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.054461"
                                 y3="0.378427"
                                 z3="-1.640901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.178701"
                                 y3="1.218202"
                                 z3="0.103723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.408405"
                                 y3="-0.645289"
                                 z3="-1.251562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.068015"
                                 y3="-0.595941"
                                 z3="-1.476542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.435566"
                                 y3="0.256548"
                                 z3="-0.885093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.865263"
                                 y3="-1.163959"
                                 z3="2.130564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.805771"
                                 y3="0.606546"
                                 z3="1.944777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.305507"
                                 y3="-1.124619"
                                 z3="0.036044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.889944"
                                 y3="-2.116316"
                                 z3="1.377279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.206582"
                                 y3="1.214287"
                                 z3="-0.846585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.390367"
                                 y3="-1.324473"
                                 z3="-0.978749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.786808"
                                 y3="-2.250077"
                                 z3="-0.253747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.099338"
                                 y3="1.07799"
                                 z3="-2.483008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.946855"
                                 y3="1.932348"
                                 z3="0.412217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.41535"
                                 y3="0.202673"
                                 z3="-1.368225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.89613"
                                 y3="-0.654363"
                                 z3="-2.191474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.737266"
                                 y3="2.152831"
                                 z3="2.025865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H12ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">249.60829999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12ClNO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,9,10,18,15,12,5,6,16,7,11,8,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s6;s2s7;s7;s9;s10;s11;s1s12;s13s14;s15s16;s5;s5;s4;s9;s10;s12;s13;s14;s15;s18;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.015440 0.000000 6.505954 2.514226 0.000000 5.531210 4.244519 2.313948 0.000000 6.950893 5.204517 2.821325 1.476916 0.000000 7.414906 6.383553 4.078546 2.489716 1.523887 0.000000 4.122964 2.465132 2.417186 2.476335 3.858887 4.855062 0.000000 5.351718 2.872871 1.298947 1.371865 2.499637 3.655505 1.488826 0.000000 8.282604 7.684605 5.329700 3.630638 2.551653 1.416191 6.073387 4.899409 0.000000 7.356173 6.448421 4.388060 3.043933 2.556964 1.419196 4.974847 3.960767 2.443190 0.000000 4.643198 1.373325 2.815357 3.762434 5.007709 6.087399 1.440604 2.508129 7.359653 6.127399 0.000000 2.789879 3.739356 3.727753 2.955950 4.431725 5.170697 1.423616 2.564784 6.248385 5.242039 2.465451 0.000000 9.017670 8.831437 6.531229 4.813241 3.854847 2.458712 7.160023 6.071629 1.414129 2.824783 8.461885 7.212221 0.000000 8.169637 7.775614 5.784962 4.383394 3.855426 2.457363 6.250530 5.338798 2.821965 1.411598 7.410526 6.355067 2.445682 0.000000 4.107960 2.395013 4.236661 4.949169 6.293950 7.294220 2.475378 3.817454 8.541397 7.253867 1.421480 2.831716 9.589203 8.457771 0.000000 1.825892 4.189781 4.861034 4.352767 5.829224 6.536773 2.443987 3.831628 7.596432 6.511935 2.817321 1.398549 8.501415 7.542808 2.429557 0.000000 8.967475 8.874182 6.725456 5.120123 4.366635 2.842873 7.238586 6.257226 2.448993 2.450545 8.486829 7.260980 1.413110 1.415520 9.554585 8.479548 0.000000 2.802084 3.686553 5.084999 5.194774 6.646147 7.494619 2.852899 4.340491 8.653085 7.427857 2.454799 2.456771 9.615473 8.524475 1.403038 1.415157 9.560052 0.000000 7.334021 5.733556 3.399791 2.124292 1.107734 2.168588 4.408112 3.116436 2.626239 3.464755 5.544656 4.913592 4.038309 4.625526 6.805312 6.286443 4.857105 7.128287 0.000000 7.559354 4.819578 2.311810 2.071892 1.105076 2.189404 4.010823 2.529353 3.258171 2.918663 4.913041 4.880405 4.481431 4.238600 6.291066 6.242700 4.877871 6.861848 1.781220 0.000000 4.858801 4.826348 3.231776 1.020012 2.146260 2.722458 2.654760 2.078988 3.674956 3.203301 4.078273 2.598886 4.734032 4.373323 5.059793 3.959902 5.024828 5.023335 2.611781 2.981776 0.000000 8.580985 7.927715 5.547122 3.892609 2.752859 2.178300 6.353179 5.155583 1.097251 3.438433 7.629357 6.545033 2.178267 3.919212 8.822924 7.895608 3.441465 8.947790 2.360880 3.475602 3.953551 0.000000 6.921512 5.634904 3.803751 2.859988 2.758360 2.179484 4.332917 3.431546 3.436764 1.096697 5.351633 4.720639 3.921473 2.178132 6.455613 5.928753 3.444063 6.710953 3.825699 2.884736 3.140638 4.344215 0.000000 2.879399 4.658539 4.121948 2.684851 4.075416 4.603002 2.205083 2.835682 5.536659 4.733123 3.473433 1.094883 6.426249 5.743210 3.925780 2.146671 6.518378 3.432439 4.504744 4.742483 1.986387 5.836058 4.404636 0.000000 9.804879 9.817197 7.483319 5.729761 4.728737 3.448695 8.112704 7.024668 2.178299 3.920410 9.437953 8.111690 1.095633 3.440095 10.557845 9.387380 2.179003 10.544131 4.716259 5.370517 5.603150 2.505241 5.017100 7.272840 0.000000 8.384906 8.077930 6.299828 5.082490 4.731157 3.448074 6.646979 5.874975 3.917654 2.175630 7.711237 6.721869 3.439134 1.095695 8.673913 7.800792 2.180219 8.721966 5.594861 5.008791 5.058682 5.014904 2.505790 6.178308 4.346629 0.000000 4.982041 2.591841 4.859192 5.893090 7.169989 8.216264 3.454731 4.670579 9.492789 8.149944 2.163248 3.924757 10.556192 9.362353 1.093268 3.432084 10.500346 2.180077 7.677551 7.050139 6.088831 9.767909 7.298757 5.018992 11.538964 9.536554 0.000000 2.928696 4.567455 6.154924 6.266062 7.725255 8.539438 3.946577 5.434236 9.678089 8.431922 3.448804 3.442675 10.604208 9.475367 2.174220 2.181853 10.514298 1.093753 8.192469 7.955105 6.038368 9.975170 7.706447 4.322541 11.521562 9.619679 2.526112 0.000000 9.722724 9.884593 7.782292 6.184177 5.462210 3.938462 8.235159 7.307835 3.442826 3.443264 9.476980 8.188358 2.180313 2.182093 10.501268 9.351892 1.095589 10.453724 5.931913 5.952268 6.036393 4.347193 4.348947 7.417060 2.512576 2.512867 11.447297 11.373735 0.000000 6.422795 1.039312 1.567841 3.603082 4.362940 5.579244 2.450482 2.273747 6.865697 5.722367 1.944660 3.863715 8.036354 7.080804 3.244806 4.622089 8.132308 4.398908 4.897986 3.866611 4.344420 7.093079 4.968477 4.608653 9.010766 7.453265 3.599157 5.371338 9.161605 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5822107 0.1722470 0.1428737</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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 7959 LenP2D= 25734.</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= 212 RedAO= T EigKep= 5.21D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.61597775895</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.62357310505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007595346101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.79443798104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170864875989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.31422727122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.480210709815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.87411897815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.559891706925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91308239513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038963416984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91586192175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002779526620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91602579850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163876746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91605831504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032516540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626083771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202522672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626055111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000286604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626114331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000592201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626128812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626134315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626134530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626134546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626134545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.91626134549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1204.91626135</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">1.200764322411e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.438474254691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.728303896368e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.10149447e-01 -8.58162416e-01 -1.22582319e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016429474 -0.041631128 -0.021113284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025306663 0.034487000 0.023258910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018303670 0.058257828 0.025522622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001898775 0.008150346 0.004433978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003036511 0.000804024 0.013684347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003691528 -0.002808322 0.010444705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003132885 -0.003874420 -0.000612711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011352082 -0.053215989 -0.015964082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000850742 -0.004139609 0.001299428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004627710 0.008545450 0.000580738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010444102 -0.002035301 -0.006075545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006911332 -0.001797201 0.002801042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006585447 -0.008710820 -0.003426906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020302 0.009149804 -0.004972612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005951650 0.006985258 0.005131451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004798461 0.023499762 0.009817729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007479189 0.000836408 -0.007629520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006732939 -0.008124597 -0.005773992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438825 0.002449622 -0.004659260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005894074 -0.007953234 -0.008785070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003133793 -0.002488952 -0.001608543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904191 -0.004924568 0.003790382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000964543 0.001229544 0.001175231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001114098 -0.002895017 -0.001305444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080666 -0.003533410 -0.001407122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000583928 0.003897307 -0.002062434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119836 0.001608265 0.000443315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898012 -0.000331713 -0.000518100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003502265 0.000434828 -0.003457907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018624257 -0.011871161 -0.013011346</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058257828</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013109897</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">-1204.93245615233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93250226191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046109575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93250180899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000452915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93250249070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000681703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93250251381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93250252410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93250252464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93250252476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93250252475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1204.93250252</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.199971311275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.377011414695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697858791607e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4561.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-31T17:40:31.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.017155 -0.411138 -0.351580 -0.375481 -0.568555 0.492671 0.175401 0.267341 -0.433386 -0.365659 0.139016 -0.264346 -0.223304 -0.236969 -0.327820 -0.215884 -0.239463 -0.191602 0.229066 0.260093 0.305589 0.237357 0.270967 0.218848 0.231215 0.233603 0.266165 0.257138 0.235030 0.402842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="212">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">0.74383 1.22402 0.97461 1.01031 1.08734 0.92964 1.80247 1.79290 1.79218 0.22739 0.22833 0.22843 0.91907 0.79521 0.78559 0.95783 0.78825 0.77551 1.13230 0.85943 0.94753 0.89980 1.18322 1.15090 1.12272 0.34529 0.39735 0.36170 1.13246 0.85930 0.95781 0.89378 1.26397 1.06723 1.06302 0.47765 0.32347 0.33742 1.15914 0.83113 0.82332 0.72110 0.97886 1.05495 1.08043 0.15499 0.25362 0.32942 1.17426 0.81418 0.72820 0.70796 0.77164 0.99001 0.89584 0.04016 0.25776 0.12416 1.17440 0.81403 0.75510 0.39417 0.86661 0.85816 0.85850 -0.04768 -0.07284 -0.06584 1.17424 0.81395 0.74099 0.48024 0.87866 0.88465 0.87513 -0.01471 -0.03461 0.04260 1.17452 0.81400 0.78917 0.21673 0.89002 0.79880 0.80424 0.05769 0.07875 0.10303 1.17440 0.81407 0.75218 0.55469 0.87404 0.85714 0.87929 0.11671 0.20038 0.21342 1.17439 0.81404 0.75170 0.55819 0.88729 0.85755 0.86697 0.17826 0.19650 0.08662 1.17446 0.81390 0.77426 0.34184 0.93600 0.79875 0.79008 0.03393 0.10067 0.10533 1.17434 0.81399 0.74773 0.54671 0.90867 0.86890 0.84689 0.07873 0.16228 0.11145 1.17442 0.81415 0.75626 0.52168 0.88085 0.85985 0.86182 0.14443 0.15921 0.04455 1.17442 0.81414 0.75643 0.52236 0.86645 0.85682 0.87918 0.03443 0.14978 0.16847 1.17435 0.81411 0.75282 0.53665 0.90625 0.87497 0.84613 0.11849 0.17061 0.13285 1.17444 0.81399 0.74161 0.67185 0.93252 0.81427 0.80074 0.02324 0.08523 0.10083 1.17443 0.81417 0.75640 0.53244 0.88268 0.84424 0.87348 0.14683 0.08374 0.12935 1.17441 0.81408 0.75743 0.51819 0.92258 0.84014 0.84375 0.12792 0.06630 0.13707 0.51304 0.25285 0.50246 0.22284 0.49537 0.18714 0.51580 0.25004 0.51449 0.23836 0.51499 0.26485 0.51566 0.25404 0.51552 0.25359 0.50948 0.22733 0.51085 0.22933 0.51538 0.25144 0.43672 0.17330</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.062917 -0.400227 -0.376099 -0.386986 -0.504178 0.465393 0.158847 0.273065 -0.436319 -0.371511 0.130774 -0.259690 -0.217238 -0.222484 -0.327222 -0.158709 -0.237752 -0.201880 0.234114 0.274693 0.317493 0.234155 0.247156 0.220163 0.230292 0.230894 0.263193 0.259817 0.233177 0.389984</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.13025528e+00 -8.97743957e-01 -4.64932581e-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">2.8728 -2.2818 -1.1817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8544</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.5587 -115.2592 -116.6506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6805 -0.9625 -9.5710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9308 -3.7697 -5.1611 -5.6805 -0.9625 -9.5710</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">77.5458 23.0512 61.0737 52.6693 2.8238 -9.8575 58.9524 8.5501 18.0354 5.0875</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6775.0670 -1060.3447 -1371.5032 -39.8960 -254.6462 266.3697 -348.0797 -188.7930 -353.5512 -1412.3435 -1448.2444 -409.8722 -189.5782 -26.3924 101.8084</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">-1204.9325025</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.523E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.95E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.6398097,-2.8026781,-3.8371317,-4.2233268,-0.7156306,-7.1157949</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1302553 -0.897744 -0.4649326</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.7408579"
                        y3="-1.89431208"
                        z3="-2.54125076">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000605 -0.000016368 -0.000006517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000028260 0.000023172 0.000018987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000034893 0.000033788 0.000021574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000045562 -0.000001105 0.000003176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000052716 0.000027150 0.000020763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000033261 0.000023996 0.000010564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000776 0.000027919 0.000016489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029384 -0.000075794 -0.000034706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000921 -0.000011105 0.000001186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009599 0.000012169 -0.000016690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014873 -0.000031054 -0.000044397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003170 -0.000003599 -0.000014377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005641 -0.000005186 0.000020751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011830 -0.000027533 -0.000007820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000022435 0.000018645 0.000013895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001212 0.000031350 0.000018208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002065 -0.000008573 -0.000000715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003114 -0.000026381 -0.000023148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022944 0.000012199 0.000009266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015891 0.000009111 0.000003773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001429 0.000001289 -0.000015650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001087 0.000002700 0.000009384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005432 -0.000008812 0.000007979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009252 -0.000004313 0.000009169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003387 -0.000003380 0.000012693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003439 -0.000008152 0.000003998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000323 0.000003120 -0.000015373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002345 0.000002967 -0.000004031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001371 -0.000007956 0.000007664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016097 0.000009741 -0.000026093</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.71568779"
                        y3="2.25586444"
                        z3="1.69083813"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.36826916"
                        y3="1.3926787"
                        z3="1.94748716"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.45551331"
                        y3="-0.39941765"
                        z3="0.73747525"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.78087026"
                        y3="-0.34715159"
                        z3="1.38707307"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.91875656"
                        y3="-0.44209354"
                        z3="0.37789864"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86872039"
                        y3="0.3648616"
                        z3="0.35531122"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.55601282"
                        y3="0.47326773"
                        z3="1.04932222"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.9349267"
                        y3="-1.41611995"
                        z3="0.53367906"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98778936"
                        y3="0.45513362"
                        z3="-0.7195238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90609073"
                        y3="1.2904064"
                        z3="0.73289353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14591817"
                        y3="-0.60286778"
                        z3="-0.65133908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.0062894"
                        y3="-1.49266497"
                        z3="-0.38614936"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.05446134"
                        y3="0.37842682"
                        z3="-1.64090088"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.17870063"
                        y3="1.21820164"
                        z3="0.10372273"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.40840472"
                        y3="-0.64528905"
                        z3="-1.25156152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.06801473"
                        y3="-0.59594107"
                        z3="-1.47654151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.43556627"
                        y3="0.25654785"
                        z3="-0.88509337"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8652632"
                        y3="-1.16395923"
                        z3="2.13056394"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.80577144"
                        y3="0.60654611"
                        z3="1.9447772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.30550706"
                        y3="-1.12461919"
                        z3="0.03604424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.88994426"
                        y3="-2.11631619"
                        z3="1.37727944"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.20658243"
                        y3="1.21428745"
                        z3="-0.84658476"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.39036676"
                        y3="-1.32447317"
                        z3="-0.9787491"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.78680784"
                        y3="-2.25007653"
                        z3="-0.25374698"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.0993382"
                        y3="1.07799048"
                        z3="-2.48300763"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.94685487"
                        y3="1.93234826"
                        z3="0.4122172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.41535025"
                        y3="0.20267305"
                        z3="-1.36822535"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.89613014"
                        y3="-0.65436272"
                        z3="-2.19147375"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.73726578"
                        y3="2.15283056"
                        z3="2.02586482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">249.60829999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12ClNO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,9,10,18,15,12,5,6,16,7,11,8,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s6;s2s7;s7;s9;s10;s11;s1s12;s13s14;s15s16;s5;s5;s4;s9;s10;s12;s13;s14;s15;s18;s17;s2;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245912</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12ClNO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.74086"
                        y3="-1.89431"
                        z3="-2.54125"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.71569"
                        y3="2.25586"
                        z3="1.69084"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.36827"
                        y3="1.39268"
                        z3="1.94749"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.45551"
                        y3="-0.39942"
                        z3="0.73748"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.78087"
                        y3="-0.34715"
                        z3="1.38707"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.91876"
                        y3="-0.44209"
                        z3="0.3779"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86872"
                        y3="0.36486"
                        z3="0.35531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.55601"
                        y3="0.47327"
                        z3="1.04932"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.93493"
                        y3="-1.41612"
                        z3="0.53368"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98779"
                        y3="0.45513"
                        z3="-0.71952"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90609"
                        y3="1.29041"
                        z3="0.73289"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14592"
                        y3="-0.60287"
                        z3="-0.65134"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.00629"
                        y3="-1.49267"
                        z3="-0.38615"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.05446"
                        y3="0.37843"
                        z3="-1.6409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1787"
                        y3="1.2182"
                        z3="0.10372"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.40841"
                        y3="-0.64529"
                        z3="-1.25156"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.06801"
                        y3="-0.59594"
                        z3="-1.47654"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.43557"
                        y3="0.25655"
                        z3="-0.88509"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.86526"
                        y3="-1.16396"
                        z3="2.13056"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.80577"
                        y3="0.60655"
                        z3="1.94478"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.30551"
                        y3="-1.12462"
                        z3="0.03604"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.88994"
                        y3="-2.11632"
                        z3="1.37728"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.20658"
                        y3="1.21429"
                        z3="-0.84659"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.39037"
                        y3="-1.32447"
                        z3="-0.97875"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.78681"
                        y3="-2.25008"
                        z3="-0.25375"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.09934"
                        y3="1.07799"
                        z3="-2.48301"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.94686"
                        y3="1.93235"
                        z3="0.41222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.41535"
                        y3="0.20267"
                        z3="-1.36823"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.89613"
                        y3="-0.65436"
                        z3="-2.19147"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.73727"
                        y3="2.15283"
                        z3="2.02587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C14H12ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">249.60829999999987</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/C14H12ClNO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,9,10,18,15,12,5,6,16,7,11,8,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s6;s2s7;s7;s9;s10;s11;s1s12;s13s14;s15s16;s5;s5;s4;s9;s10;s12;s13;s14;s15;s18;s17;s2;/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-5219.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=000245912-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">000245912</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000099 0.000036 0.085353 0.031662</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">-1.046332e-05</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">1274.2487857251</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.740858"
                                 y3="-1.894312"
                                 z3="-2.541251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.715688"
                                 y3="2.255864"
                                 z3="1.690838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.368269"
                                 y3="1.392679"
                                 z3="1.947487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.455513"
                                 y3="-0.399418"
                                 z3="0.737475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.78087"
                                 y3="-0.347152"
                                 z3="1.387073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.918757"
                                 y3="-0.442094"
                                 z3="0.377899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.86872"
                                 y3="0.364862"
                                 z3="0.355311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.556013"
                                 y3="0.473268"
                                 z3="1.049322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.934927"
                                 y3="-1.41612"
                                 z3="0.533679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.987789"
                                 y3="0.455134"
                                 z3="-0.719524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.906091"
                                 y3="1.290406"
                                 z3="0.732894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.145918"
                                 y3="-0.602868"
                                 z3="-0.651339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.006289"
                                 y3="-1.492665"
                                 z3="-0.386149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.054461"
                                 y3="0.378427"
                                 z3="-1.640901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.178701"
                                 y3="1.218202"
                                 z3="0.103723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.408405"
                                 y3="-0.645289"
                                 z3="-1.251562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.068015"
                                 y3="-0.595941"
                                 z3="-1.476542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.435566"
                                 y3="0.256548"
                                 z3="-0.885093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.865263"
                                 y3="-1.163959"
                                 z3="2.130564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.805771"
                                 y3="0.606546"
                                 z3="1.944777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.305507"
                                 y3="-1.124619"
                                 z3="0.036044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.889944"
                                 y3="-2.116316"
                                 z3="1.377279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.206582"
                                 y3="1.214287"
                                 z3="-0.846585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.390367"
                                 y3="-1.324473"
                                 z3="-0.978749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.786808"
                                 y3="-2.250077"
                                 z3="-0.253747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.099338"
                                 y3="1.07799"
                                 z3="-2.483008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.946855"
                                 y3="1.932348"
                                 z3="0.412217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.41535"
                                 y3="0.202673"
                                 z3="-1.368225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.89613"
                                 y3="-0.654363"
                                 z3="-2.191474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.737266"
                                 y3="2.152831"
                                 z3="2.025865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H12ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">249.60829999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12ClNO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,9,10,18,15,12,5,6,16,7,11,8,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s6;s2s7;s7;s9;s10;s11;s1s12;s13s14;s15s16;s5;s5;s4;s9;s10;s12;s13;s14;s15;s18;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.015439 0.000000 6.505954 2.514226 0.000000 5.531210 4.244519 2.313948 0.000000 6.950893 5.204517 2.821325 1.476916 0.000000 7.414907 6.383554 4.078546 2.489716 1.523887 0.000000 4.122965 2.465132 2.417185 2.476334 3.858886 4.855062 0.000000 5.351718 2.872871 1.298948 1.371865 2.499637 3.655506 1.488826 0.000000 8.282605 7.684606 5.329700 3.630639 2.551653 1.416190 6.073387 4.899410 0.000000 7.356173 6.448420 4.388059 3.043933 2.556964 1.419197 4.974847 3.960767 2.443190 0.000000 4.643198 1.373324 2.815357 3.762434 5.007709 6.087399 1.440604 2.508128 7.359653 6.127399 0.000000 2.789880 3.739356 3.727753 2.955950 4.431724 5.170697 1.423617 2.564784 6.248386 5.242038 2.465451 0.000000 9.017670 8.831437 6.531228 4.813240 3.854847 2.458711 7.160022 6.071629 1.414128 2.824784 8.461885 7.212221 0.000000 8.169637 7.775614 5.784961 4.383394 3.855426 2.457363 6.250530 5.338798 2.821965 1.411598 7.410526 6.355067 2.445683 0.000000 4.107960 2.395012 4.236661 4.949169 6.293950 7.294221 2.475378 3.817454 8.541398 7.253867 1.421480 2.831717 9.589203 8.457771 0.000000 1.825892 4.189781 4.861034 4.352767 5.829224 6.536774 2.443988 3.831629 7.596433 6.511935 2.817321 1.398549 8.501415 7.542808 2.429558 0.000000 8.967475 8.874183 6.725457 5.120124 4.366636 2.842874 7.238586 6.257227 2.448994 2.450546 8.486830 7.260980 1.413110 1.415521 9.554586 8.479549 0.000000 2.802084 3.686552 5.084998 5.194774 6.646147 7.494619 2.852899 4.340491 8.653085 7.427856 2.454799 2.456771 9.615473 8.524474 1.403038 1.415157 9.560052 0.000000 7.334021 5.733556 3.399791 2.124292 1.107734 2.168588 4.408111 3.116436 2.626240 3.464755 5.544656 4.913591 4.038309 4.625526 6.805312 6.286443 4.857106 7.128287 0.000000 7.559354 4.819577 2.311809 2.071892 1.105076 2.189404 4.010823 2.529353 3.258171 2.918663 4.913041 4.880404 4.481430 4.238600 6.291066 6.242700 4.877872 6.861847 1.781220 0.000000 4.858801 4.826347 3.231776 1.020012 2.146260 2.722459 2.654760 2.078988 3.674956 3.203301 4.078273 2.598885 4.734032 4.373322 5.059794 3.959903 5.024828 5.023334 2.611781 2.981776 0.000000 8.580985 7.927714 5.547122 3.892609 2.752859 2.178298 6.353178 5.155583 1.097251 3.438433 7.629356 6.545032 2.178267 3.919212 8.822924 7.895608 3.441466 8.947789 2.360880 3.475602 3.953551 0.000000 6.921512 5.634904 3.803751 2.859988 2.758360 2.179484 4.332916 3.431545 3.436764 1.096696 5.351633 4.720639 3.921473 2.178131 6.455613 5.928753 3.444063 6.710952 3.825698 2.884736 3.140637 4.344214 0.000000 2.879399 4.658539 4.121948 2.684851 4.075416 4.603003 2.205083 2.835682 5.536659 4.733123 3.473432 1.094883 6.426249 5.743210 3.925780 2.146671 6.518378 3.432439 4.504744 4.742482 1.986387 5.836058 4.404635 0.000000 9.804880 9.817197 7.483320 5.729761 4.728737 3.448695 8.112704 7.024669 2.178299 3.920411 9.437954 8.111690 1.095634 3.440095 10.557846 9.387381 2.179004 10.544131 4.716260 5.370518 5.603150 2.505241 5.017100 7.272841 0.000000 8.384906 8.077930 6.299828 5.082490 4.731157 3.448074 6.646978 5.874975 3.917654 2.175630 7.711237 6.721869 3.439134 1.095695 8.673913 7.800792 2.180219 8.721966 5.594861 5.008791 5.058682 5.014903 2.505790 6.178308 4.346630 0.000000 4.982041 2.591841 4.859192 5.893090 7.169989 8.216265 3.454731 4.670579 9.492789 8.149943 2.163248 3.924757 10.556191 9.362353 1.093267 3.432084 10.500347 2.180077 7.677551 7.050138 6.088831 9.767909 7.298757 5.018992 11.538965 9.536554 0.000000 2.928696 4.567454 6.154924 6.266061 7.725254 8.539439 3.946576 5.434235 9.678089 8.431921 3.448803 3.442674 10.604207 9.475366 2.174220 2.181852 10.514298 1.093753 8.192468 7.955104 6.038367 9.975169 7.706447 4.322540 11.521562 9.619678 2.526111 0.000000 9.722724 9.884593 7.782292 6.184178 5.462210 3.938462 8.235158 7.307835 3.442826 3.443264 9.476980 8.188358 2.180313 2.182093 10.501269 9.351892 1.095589 10.453723 5.931913 5.952269 6.036393 4.347193 4.348947 7.417061 2.512576 2.512867 11.447297 11.373734 0.000000 6.422795 1.039312 1.567841 3.603082 4.362941 5.579245 2.450482 2.273747 6.865698 5.722367 1.944660 3.863715 8.036354 7.080804 3.244806 4.622089 8.132309 4.398908 4.897987 3.866611 4.344420 7.093079 4.968478 4.608654 9.010767 7.453265 3.599157 5.371337 9.161606 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12ClNO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.435348"
                                 y3="3.010833"
                                 z3="-0.251813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.545475"
                                 y3="-2.892654"
                                 z3="0.484716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.130072"
                                 y3="-2.591953"
                                 z3="-0.145156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.774255"
                                 y3="-0.544736"
                                 z3="-0.73291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.118925"
                                 y3="-1.104996"
                                 z3="-0.976326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.215468"
                                 y3="-0.266555"
                                 z3="-0.330692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.616002"
                                 y3="-0.685944"
                                 z3="-0.101273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.286271"
                                 y3="-1.315623"
                                 z3="-0.329136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.308821"
                                 y3="0.198729"
                                 z3="-1.101202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.167749"
                                 y3="0.042927"
                                 z3="1.053528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.703427"
                                 y3="-1.540842"
                                 z3="0.301213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.862372"
                                 y3="0.706702"
                                 z3="-0.26414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.341604"
                                 y3="0.956345"
                                 z3="-0.501922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.195806"
                                 y3="0.801921"
                                 z3="1.653226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.99314"
                                 y3="-0.98503"
                                 z3="0.52103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.143005"
                                 y3="1.221233"
                                 z3="-0.037921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.286954"
                                 y3="1.260697"
                                 z3="0.876941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.218938"
                                 y3="0.389575"
                                 z3="0.353719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.297846"
                                 y3="-1.187455"
                                 z3="-2.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.095393"
                                 y3="-2.132453"
                                 z3="-0.57016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.649445"
                                 y3="0.456496"
                                 z3="-0.882509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.354354"
                                 y3="-0.032806"
                                 z3="-2.172779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.326097"
                                 y3="-0.315406"
                                 z3="1.658476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.069035"
                                 y3="1.399893"
                                 z3="-0.562253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.182672"
                                 y3="1.30941"
                                 z3="-1.108852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.150281"
                                 y3="1.032674"
                                 z3="2.723379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.79929"
                                 y3="-1.658574"
                                 z3="0.823842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.211965"
                                 y3="0.81544"
                                 z3="0.52352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.08502"
                                 y3="1.848947"
                                 z3="1.343168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.548319"
                                 y3="-3.105162"
                                 z3="0.283001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H12ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">249.60829999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12ClNO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,9,10,18,15,12,5,6,16,7,11,8,1,4,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;;s3s4s7;s6;s6;s2s7;s7;s9;s10;s11;s1s12;s13s14;s15s16;s5;s5;s4;s9;s10;s12;s13;s14;s15;s18;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5822106 0.1722470 0.1428737</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= 9316 NPrTT= 47384 LenC2= 7959 LenP2D= 25734.</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= 212 RedAO= T EigKep= 5.21D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.64444953808</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.58568086167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058768676409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.79594365464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210262792967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.84207148444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046127829797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.92673519433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084663709896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93115281374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004417619404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93219647751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001043663768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93233078323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134305724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93236360103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032817801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242750731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063906278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242707109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000436222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242771898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000647892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242779955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242784874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242785127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242785147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242785150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.93242785150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1204.93242785</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">1.199971652118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.377011907596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697859041901e+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=259882357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156334 IEndB=      156334 NGot=   939524096 MDV=   684473432</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473432 LenY=   684428047</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523580 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=259735088.</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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 4.72D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.32D+02 1.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.02D+00 2.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 1.22D-03 4.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 3.48D-07 5.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 2.87D-11 5.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 3.67D-15 4.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 176.94 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">237.814 14.208 175.082 -18.982 -1.390 117.929</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">392.478 40.030 377.563 -53.325 -14.620 226.769</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">PT1825.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-31T17:48:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.70891 -18.77685 -18.76466 -14.05285 -10.03076 -9.98635 -9.97381 -9.95380 -9.94343 -9.94143 -9.93513 -9.93149 -9.92249 -9.92023 -9.91974 -9.91937 -9.91882 -9.91837 -9.18791 -7.01373 -6.99979 -6.99968 -0.98427 -0.95528 -0.87069 -0.81860 -0.79054 -0.76815 -0.72558 -0.70554 -0.68757 -0.67429 -0.64608 -0.60199 -0.56676 -0.56143 -0.55826 -0.54322 -0.50840 -0.48080 -0.47382 -0.45712 -0.43754 -0.43175 -0.42755 -0.41474 -0.40725 -0.40449 -0.38691 -0.38538 -0.38026 -0.37186 -0.36139 -0.35356 -0.34982 -0.33351 -0.32926 -0.31785 -0.31230 -0.30803 -0.27612 -0.27348 -0.25343 -0.24902 -0.24116 -0.23775 -0.22657 -0.20298</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.09357 -0.05478 -0.05088 -0.04582 -0.02348 -0.00610 0.03613 0.07635 0.07883 0.08354 0.09696 0.10167 0.11039 0.12116 0.12744 0.13359 0.13444 0.14201 0.14522 0.15391 0.16312 0.16965 0.17893 0.19032 0.20017 0.20613 0.21934 0.22421 0.23374 0.24477 0.25495 0.25838 0.26500 0.26969 0.27533 0.28709 0.28823 0.29737 0.31592 0.31709 0.32552 0.32795 0.33383 0.34417 0.34909 0.35382 0.35964 0.36540 0.36701 0.37296 0.37854 0.38146 0.38640 0.39176 0.39521 0.39869 0.40204 0.40862 0.41588 0.42659 0.43283 0.43974 0.46293 0.47083 0.48062 0.49045 0.49167 0.49714 0.50750 0.52065 0.53192 0.57902 0.58844 0.59624 0.60700 0.61525 0.61993 0.63674 0.64622 0.66301 0.68357 0.68808 0.68888 0.71871 0.72557 0.74357 0.76808 0.78001 0.79335 0.81386 0.83825 0.86784 0.88861 0.89621 0.90471 0.92228 0.92977 0.94664 0.97076 0.97594 0.99333 1.00921 1.02062 1.04815 1.05810 1.07636 1.09450 1.11930 1.13300 1.14623 1.15910 1.18416 1.21959 1.24724 1.27230 1.28105 1.32101 1.40327 1.45275 1.47334 1.67579 1.75824 5.86968 5.90094 5.90543 8.81118 22.23839 22.30188 22.47773 22.51475 22.53945 22.54188 22.57746 22.60144 22.64058 22.65402 22.66692 22.67116 22.75873 22.76225 31.48435 41.53555 41.54847 217.71443</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.062905 -0.400246 -0.376123 -0.387005 -0.504162 0.465401 0.158931 0.273058 -0.436491 -0.371379 0.130853 -0.259643 -0.217174 -0.222544 -0.327259 -0.158840 -0.237761 -0.201839 0.234114 0.274709 0.317506 0.234206 0.247133 0.220140 0.230260 0.230923 0.263185 0.259788 0.233171 0.389992</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 N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.062905 -0.010255 -0.376123 -0.069499 0.004661 0.465401 0.158931 0.273058 -0.202285 -0.124246 0.130853 -0.039503 0.013086 0.008379 -0.064074 -0.158840 -0.004589 0.057948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17424311e+00 9.05151496e-01 -3.18980100e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.37813683e+02 1.42083479e+01 1.75082024e+02 -1.89824112e+01 -1.39001908e+00 1.17928604e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.3904 -5.2086 0.0012 0.0019 0.0020 4.6744 12.6867 23.8698 33.1952</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">12.2560 23.8186 33.1553 55.1491 114.1205 128.3244 142.3690 190.0115 207.2940 238.1627 285.5842 322.8737 347.5287 371.7621 397.3477 403.8968 426.5838 436.6558 478.3144 513.1189 531.9989 560.2647 601.4016 617.0416 630.0658 672.2935 690.2996 706.1022 750.3172 753.5050 780.9206 820.2263 824.2120 849.4526 856.9488 865.5286 918.3924 949.9913 957.2673 976.2216 980.5126 990.5202 999.8263 1026.5718 1031.6553 1079.8102 1086.7251 1106.0625 1149.3301 1174.1139 1188.4369 1213.4054 1222.9720 1229.5867 1263.1256 1286.6919 1320.0349 1342.9431 1353.1599 1385.7904 1397.1338 1407.0749 1442.7343 1460.2585 1478.2548 1488.5769 1515.0287 1560.9574 1580.8126 1596.0325 1615.6044 1638.4998 2741.0384 2986.8637 3053.8374 3118.9297 3124.9750 3137.1920 3144.4614 3148.9931 3163.1305 3166.0555 3183.9107 3570.6333</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.5336 4.0372 6.1354 5.8174 5.7223 7.1954 6.1820 4.0500 7.0286 5.5028 3.2415 6.9293 11.9840 4.5178 4.7323 2.8219 3.9109 4.7503 4.0247 3.1969 3.8675 1.8240 2.3076 6.2913 8.0990 5.3385 7.5014 1.8628 4.0256 1.8945 4.1057 4.6862 1.5463 1.5674 1.2688 4.2143 1.3788 1.0933 1.2893 2.5378 1.4087 6.1733 1.3426 2.2450 3.4629 2.0448 1.6097 2.3584 1.8710 1.0544 1.1118 1.8888 1.5101 1.4046 3.5585 1.6704 1.4056 1.9430 1.6529 6.5896 4.5061 3.3198 2.1321 2.4542 1.3561 1.6310 2.1127 7.4076 3.4947 6.0441 6.0379 4.2724 1.0703 1.0639 1.0975 1.0875 1.0867 1.0912 1.0915 1.0961 1.0889 1.1015 1.0976 1.0771</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0005 0.0013 0.0040 0.0104 0.0439 0.0698 0.0738 0.0862 0.1779 0.1839 0.1558 0.4256 0.8528 0.3679 0.4402 0.2712 0.4193 0.5336 0.5425 0.4959 0.6449 0.3373 0.4918 1.4113 1.8943 1.4216 2.1061 0.5472 1.3353 0.6337 1.4752 1.8575 0.6189 0.6664 0.5490 1.8601 0.6852 0.5813 0.6961 1.4250 0.7979 3.5686 0.7908 1.3939 2.1715 1.4047 1.1200 1.6999 1.4562 0.8564 0.9252 1.6385 1.3307 1.2512 3.3451 1.6294 1.4431 2.0647 1.7832 7.4559 5.1824 3.8726 2.6148 3.0833 1.7460 2.1293 2.8571 10.6344 5.1454 9.0713 9.2855 6.7580 4.7378 5.5921 6.0307 6.2331 6.2524 6.3276 6.3585 6.4036 6.4190 6.5056 6.5556 8.0910</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0954 0.1225 0.0167 5.3652 1.3063 0.5257 0.1329 1.4110 3.4703 0.9858 5.9668 1.4832 3.9491 23.5397 4.1868 0.7863 2.0184 1.1765 18.0317 7.0861 43.1767 51.6069 61.7200 1.0589 31.2057 0.0421 28.6018 52.0654 2.8478 51.0757 4.6059 0.6635 63.1314 14.9559 1.1085 11.6878 2.7867 118.5109 16.8741 19.1948 0.2799 1.0099 0.7667 11.6744 1.3299 12.3126 16.8750 3.9306 0.9061 0.0918 3.6360 1.6919 11.5345 128.4037 120.4319 140.4451 47.6108 111.7384 36.6555 10.0207 45.8330 47.9587 15.2241 211.1378 33.0015 3.3404 414.5808 163.1840 7.0927 4.2359 5.8751 47.1405 561.0764 35.7971 9.9016 7.9430 2.9292 10.4957 6.2149 36.4273 0.8542 21.1488 3.4838 23.9754</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.10 0.02 0.12 -0.10 -0.04 -0.16 -0.04 -0.06 0.05 0.01 -0.08 0.10 0.01 -0.10 0.15 0.01 -0.02 0.05 -0.01 -0.04 0.01 -0.02 -0.06 0.06 0.00 -0.10 0.00 0.00 0.15 0.01 -0.06 -0.03 -0.11 0.04 -0.02 0.08 -0.01 -0.01 -0.09 -0.01 0.23 -0.07 -0.06 -0.01 -0.17 0.04 0.00 0.02 -0.01 0.15 -0.13 -0.02 0.01 -0.11 0.01 -0.21 0.16 0.02 -0.06 0.25 0.03 -0.08 0.06 0.00 -0.22 0.03 0.00 0.21 0.06 0.08 -0.02 0.19 -0.01 -0.08 -0.13 -0.01 0.36 -0.10 -0.10 -0.01 -0.27 -0.02 0.02 -0.16 -0.02 0.22 -0.20 -0.09 -0.05 -0.08 -0.06 -0.01 0.03 0.04 0.00 0.00 0.02 0.03 -0.06 -0.01 0.05 -0.04 -0.01 0.06 -0.05 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 0.03 -0.04 0.14 -0.18 0.04 -0.11 0.19 -0.06 0.02 0.00 0.01 -0.03 0.01 -0.01 0.16 -0.23 0.07 -0.09 0.14 -0.04 0.02 -0.02 0.04 -0.03 -0.01 0.02 0.05 -0.07 0.03 -0.01 -0.03 0.05 0.00 0.09 -0.05 -0.01 0.05 -0.08 -0.02 0.05 -0.02 0.22 -0.30 0.07 -0.22 0.35 -0.11 -0.04 0.02 -0.03 0.27 -0.40 0.12 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</module>
