<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266821</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-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="-3.21652"
                        y3="-2.83041"
                        z3="-0.56181"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.36021"
                        y3="-0.72168"
                        z3="-0.32764"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.5378"
                        y3="3.18723"
                        z3="-0.16619"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.59638"
                        y3="2.2411"
                        z3="1.41539"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.01509"
                        y3="0.91552"
                        z3="0.45679"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.16493"
                        y3="-0.91713"
                        z3="-0.6825"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.22156"
                        y3="2.23151"
                        z3="0.51512"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.53604"
                        y3="-0.05677"
                        z3="-0.1025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.22632"
                        y3="-0.25064"
                        z3="-0.00171"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.24123"
                        y3="-0.33856"
                        z3="-0.03328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.92858"
                        y3="0.95395"
                        z3="0.23814"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.97887"
                        y3="-1.41094"
                        z3="-0.25998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.32548"
                        y3="1.00267"
                        z3="0.1928"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.87635"
                        y3="-0.76392"
                        z3="-1.22216"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.01482"
                        y3="-0.03923"
                        z3="1.09925"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.05797"
                        y3="-0.16433"
                        z3="-0.06834"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.37269"
                        y3="-1.37562"
                        z3="-0.28524"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.25508"
                        y3="-0.87532"
                        z3="-1.28325"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.40496"
                        y3="-0.15416"
                        z3="1.06328"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.01491"
                        y3="-0.5659"
                        z3="-0.1298"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.25509"
                        y3="-0.40642"
                        z3="0.77006"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.45441"
                        y3="-2.35768"
                        z3="-0.43181"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.85999"
                        y3="1.95343"
                        z3="0.3592"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.27433"
                        y3="-0.99552"
                        z3="-2.10331"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.52627"
                        y3="0.2931"
                        z3="2.02178"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.76763"
                        y3="-1.18929"
                        z3="-2.19107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.98804"
                        y3="0.08434"
                        z3="1.94781"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.06841"
                        y3="-1.07473"
                        z3="1.61528"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.15845"
                        y3="0.64724"
                        z3="1.0483"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.23691"
                        y3="-0.60557"
                        z3="0.3190"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
               </bondArray>
               <formula concise="C13H9ClN2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.6024999999998</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/C13H9ClN2O5/c1-21-9-4-2-8(3-5-9)10-6-11(14)13(16(19)20)7-12(10)15(17)18/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,15,18,19,12,13,10,20,9,17,11,16,1,7,8,3,4,5,6,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30ClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s7s9;s9;s11;s10;s10;s8s13;s1s12s16;s14;s15;s2s18s19;s2;s12;s13;s14;s15;s18;s19;s21;s21;s21;/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-16208.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=000266821.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">000266821</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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 5 6 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">17 20 21 7 7 8 8 11 16 10 11 12 14 15 13 17 22 16 23 18 24 19 25 17 20 26 20 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7044 1.3687 1.4509 1.2156 1.2164 1.2197 1.2133 1.4862 1.4824 1.4705 1.4148 1.4069 1.4134 1.4038 1.3985 1.3945 1.0959 1.4024 1.1033 1.3846 1.092 1.3953 1.0955 1.4085 1.4155 1.0888 1.4018 1.0859 1.0936 1.0941 1.0987</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">20 3 3 4 5 5 6 10 10 11 9 9 14 7 7 9 9 9 17 11 11 16 10 10 18 10 10 19 8 8 13 1 1 12 14 14 20 15 15 20 2 2 18 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">21 4 11 11 6 16 16 11 12 12 14 15 15 9 13 13 17 22 22 16 23 23 18 24 24 19 25 25 13 17 17 12 16 16 20 26 26 20 27 27 18 19 19 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">118.174 125.702 116.5922 117.6851 125.5132 116.0335 118.4497 123.36 118.7225 117.8916 118.9796 121.3246 119.6789 121.8264 116.8263 121.3295 121.1363 119.0321 119.8277 119.9194 120.5998 119.4808 120.5829 119.6582 119.7552 120.7075 119.8867 119.4051 117.6922 122.9544 119.3535 118.4354 121.2085 120.3507 118.7507 121.9218 119.3271 118.6613 119.7259 121.6098 112.6421 125.7431 121.6142 110.2837 110.3155 101.6058 112.1436 111.0443 110.9722</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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">21 21 20 20 20 3 3 4 4 5 5 6 6 11 11 12 12 10 10 12 12 10 10 11 11 9 9 15 15 9 9 14 14 7 7 9 9 9 9 22 22 11 11 23 23 10 10 24 24 10 10 25 25 8 8 13 13 14 14 26 26 15 15 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 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 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">20 20 21 21 21 11 11 11 11 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">18 19 28 29 30 9 13 9 13 13 17 13 17 14 15 14 15 7 13 7 13 17 22 17 22 18 24 18 24 19 25 19 25 16 23 16 23 1 16 1 16 8 17 8 17 20 26 20 26 20 27 20 27 1 12 1 12 2 19 2 19 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">178.6032 -1.6583 63.1355 -61.2899 -179.0426 127.9715 -50.5124 -53.5884 127.9278 -20.0132 160.0024 159.339 -20.6454 -119.1079 62.3897 59.0023 -119.5002 -1.6497 176.7663 -179.7746 -1.3585 -177.9272 2.7923 0.2869 -178.9936 -179.159 1.5462 -0.6314 -179.9263 178.6376 -1.6567 0.1455 179.8512 179.7818 -0.1132 1.2898 -178.6051 -178.3183 0.8457 0.9565 -179.8795 179.8861 -0.1289 -0.2178 179.7672 0.5144 -179.2538 179.8085 0.0403 0.4335 179.8186 -179.2737 0.1114 -1.8021 179.0574 178.2137 -0.9268 179.8317 0.0809 -0.394 179.8553 179.7301 -0.5533 0.3572 -179.9262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 57083 LenC2= 9221 LenP2D= 29754.</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= 236 RedAO= T EigKep= 2.98D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 155</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00239 0.00593 0.01018 0.01157 0.01592 0.01624 0.01711 0.01912 0.01933 0.01971 0.02004 0.02032 0.02055 0.02077 0.02091 0.02093 0.02096 0.02106 0.02113 0.02117 0.02173 0.02307 0.02349 0.08907 0.09470 0.09978 0.10620 0.15410 0.15893 0.15979 0.15991 0.16001 0.16009 0.16026 0.16040 0.16458 0.20340 0.22077 0.22872 0.23267 0.23815 0.23997 0.24498 0.24923 0.24961 0.25006 0.25031 0.25221 0.25302 0.25845 0.27655 0.31319 0.32567 0.33340 0.33843 0.33982 0.34173 0.34333 0.34375 0.34542 0.34617 0.34984 0.35301 0.35998 0.36351 0.38864 0.39024 0.41097 0.41338 0.41747 0.43367 0.44348 0.44851 0.45253 0.45678 0.46700 0.47827 0.52371 0.53560 0.65121 0.66754 0.94994 0.96799 0.98150</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.52953608D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142417 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000087 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">3.40450 2.63434 2.77618 2.44032 2.43560 2.44311 2.43022 2.80320 2.80513 2.81528 2.70635 2.69364 2.70117 2.68513 2.65630 2.65529 2.06620 2.65705 2.06582 2.64777 2.07109 2.66292 2.06106 2.68268 2.68351 2.06685 2.67903 2.06632 2.09126 2.09081 2.07714 2.05871 2.16835 2.04344 2.07119 2.17497 2.03854 2.06935 2.23262 2.03673 2.01130 2.05518 2.16649 2.05855 2.15113 1.99658 2.13377 2.15459 2.06147 2.06650 2.10501 2.09942 2.07868 2.11855 2.08639 2.07746 2.11475 2.09038 2.07772 2.03234 2.17132 2.07942 2.03968 2.16010 2.08215 2.09047 2.11971 2.07299 2.09237 2.07598 2.11483 2.01304 2.17906 2.09108 1.94002 1.93860 1.83211 1.91798 1.91609 1.91739 3.12128 -0.02480 1.09331 -1.04805 -3.11938 2.41457 -0.66537 -0.74775 2.45549 -0.45061 2.70644 2.66502 -0.46111 -2.21664 1.00959 0.84429 -2.21266 -0.01299 3.06220 -3.07492 0.00028 -3.08316 0.09709 -0.01189 -3.11483 -3.09545 0.08916 -0.03316 -3.13173 3.06670 -0.04657 0.00990 -3.10337 3.09305 -0.03560 0.01242 -3.11623 -3.07899 0.01071 0.02384 3.11353 -3.14070 -0.01371 -0.01190 3.11509 0.02842 -3.10907 3.12721 -0.01028 0.01763 -3.12784 3.13110 -0.01437 -0.06902 3.12827 3.08843 0.00252 3.13736 0.00001 -0.00823 3.13761 3.12350 -0.02277 -0.01413 3.12279</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00003 0.00009 0.00000 0.00007 -0.00005 -0.00012 0.00002 -0.00007 0.00002 0.00010 0.00001 -0.00002 -0.00010 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00006 -0.00001 0.00003 -0.00001 -0.00009 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00003 0.00005 0.00003 -0.00008 0.00005 -0.00002 0.00000 0.00001 -0.00007 0.00002 0.00005 -0.00010 0.00004 0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00008 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">-0.00021 0.00007 0.00009 0.00002 -0.00010 -0.00014 0.00000 0.00021 0.00036 0.00022 -0.00007 -0.00004 -0.00026 -0.00012 0.00009 -0.00005 0.00000 -0.00012 -0.00003 0.00011 -0.00003 0.00005 -0.00004 -0.00005 0.00001 -0.00004 -0.00008 -0.00004 -0.00008 -0.00008 0.00002 0.00022 0.00013 -0.00017 0.00004 0.00012 -0.00012 0.00000 -0.00008 -0.00013 0.00021 0.00014 -0.00033 0.00014 -0.00012 0.00004 0.00007 -0.00022 0.00002 0.00021 -0.00040 0.00003 0.00038 -0.00016 -0.00006 0.00022 0.00004 0.00002 -0.00006 -0.00009 -0.00032 0.00040 0.00025 -0.00017 -0.00007 0.00007 -0.00003 -0.00004 -0.00011 0.00011 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00009 0.00022 -0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00014 0.00008 0.00081 0.00092 0.00098 0.00110 -0.00152 -0.00156 -0.00162 -0.00165 0.00080 0.00155 0.00085 0.00160 0.00002 -0.00011 -0.00002 -0.00014 -0.00003 -0.00029 0.00000 -0.00025 0.00039 0.00027 -0.00034 -0.00046 -0.00065 -0.00091 0.00010 -0.00016 0.00011 -0.00038 0.00023 -0.00026 -0.00010 0.00006 0.00015 0.00031 -0.00019 -0.00016 0.00029 0.00032 0.00033 0.00020 0.00044 0.00032 0.00014 -0.00021 0.00040 0.00005 0.00024 0.00006 0.00020 0.00003 -0.00008 -0.00008 0.00004 0.00005 -0.00015 -0.00015 0.00021 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00001 0.00009 -0.00010 0.00012 -0.00002 -0.00006 0.00003 -0.00023 -0.00004 0.00019 -0.00002 0.00000 -0.00004 0.00004 0.00008 0.00008 -0.00004 0.00004 -0.00006 0.00005 0.00000 0.00002 0.00002 -0.00016 -0.00009 0.00002 0.00008 -0.00001 0.00004 0.00004 -0.00003 -0.00011 -0.00014 0.00001 0.00012 0.00006 -0.00009 0.00002 -0.00003 -0.00011 0.00012 0.00006 -0.00022 0.00016 -0.00003 0.00002 0.00002 -0.00017 0.00002 0.00015 -0.00017 0.00006 0.00010 -0.00004 0.00009 -0.00005 -0.00012 0.00005 0.00008 -0.00006 -0.00009 0.00015 0.00003 -0.00006 0.00005 -0.00008 0.00003 0.00005 -0.00004 0.00001 0.00004 -0.00017 0.00003 0.00014 0.00005 0.00015 -0.00024 0.00005 0.00000 -0.00002 -0.00009 -0.00013 -0.00010 -0.00030 -0.00021 0.00107 0.00088 0.00091 0.00072 -0.00109 -0.00092 -0.00134 -0.00116 0.00043 0.00049 0.00010 0.00016 -0.00014 0.00007 0.00019 0.00040 0.00007 -0.00004 -0.00023 -0.00033 0.00040 0.00019 0.00032 0.00012 -0.00019 -0.00032 -0.00012 -0.00025 -0.00034 0.00035 -0.00052 0.00016 -0.00027 0.00017 -0.00017 0.00027 0.00061 0.00044 -0.00007 -0.00024 -0.00029 -0.00013 -0.00008 0.00008 -0.00012 0.00017 0.00002 0.00031 0.00003 -0.00044 0.00021 -0.00026 0.00000 0.00004 -0.00016 -0.00012 0.00021 0.00016 -0.00009 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">-0.00020 0.00016 -0.00001 0.00014 -0.00012 -0.00021 0.00003 -0.00002 0.00032 0.00041 -0.00009 -0.00003 -0.00030 -0.00008 0.00017 0.00003 -0.00004 -0.00008 -0.00009 0.00016 -0.00003 0.00007 -0.00002 -0.00021 -0.00007 -0.00002 0.00000 -0.00005 -0.00004 -0.00004 -0.00001 0.00012 -0.00001 -0.00015 0.00017 0.00018 -0.00021 0.00002 -0.00012 -0.00023 0.00033 0.00020 -0.00056 0.00030 -0.00015 0.00006 0.00009 -0.00039 0.00004 0.00036 -0.00057 0.00009 0.00048 -0.00020 0.00004 0.00017 -0.00008 0.00007 0.00002 -0.00015 -0.00040 0.00055 0.00028 -0.00023 -0.00002 -0.00001 0.00000 0.00001 -0.00016 0.00012 0.00004 -0.00015 0.00000 0.00015 0.00004 0.00005 -0.00002 0.00000 -0.00004 -0.00003 -0.00010 -0.00015 -0.00009 -0.00016 -0.00013 0.00188 0.00180 0.00189 0.00181 -0.00262 -0.00248 -0.00295 -0.00281 0.00123 0.00205 0.00095 0.00177 -0.00012 -0.00004 0.00018 0.00026 0.00004 -0.00032 -0.00023 -0.00059 0.00079 0.00046 -0.00002 -0.00035 -0.00083 -0.00123 -0.00001 -0.00041 -0.00023 -0.00003 -0.00030 -0.00010 -0.00037 0.00022 -0.00002 0.00058 0.00042 0.00028 0.00021 0.00007 0.00004 0.00007 0.00036 0.00040 0.00002 -0.00004 0.00042 0.00036 0.00027 -0.00038 0.00042 -0.00024 -0.00008 -0.00004 -0.00012 -0.00007 0.00006 0.00001 0.00012 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">3.40430 2.63450 2.77617 2.44046 2.43548 2.44290 2.43026 2.80318 2.80545 2.81569 2.70627 2.69361 2.70088 2.68505 2.65646 2.65532 2.06616 2.65697 2.06573 2.64793 2.07107 2.66299 2.06104 2.68247 2.68343 2.06683 2.67903 2.06627 2.09122 2.09077 2.07713 2.05883 2.16834 2.04329 2.07136 2.17515 2.03833 2.06937 2.23251 2.03650 2.01163 2.05537 2.16593 2.05885 2.15098 1.99664 2.13386 2.15421 2.06151 2.06686 2.10444 2.09951 2.07916 2.11835 2.08643 2.07763 2.11466 2.09045 2.07774 2.03219 2.17092 2.07998 2.03996 2.15987 2.08213 2.09046 2.11971 2.07301 2.09221 2.07609 2.11487 2.01288 2.17906 2.09123 1.94006 1.93865 1.83209 1.91798 1.91605 1.91736 3.12118 -0.02495 1.09321 -1.04821 -3.11951 2.41645 -0.66357 -0.74586 2.45731 -0.45323 2.70396 2.66207 -0.46393 -2.21541 1.01164 0.84525 -2.21089 -0.01311 3.06216 -3.07474 0.00053 -3.08312 0.09677 -0.01212 -3.11541 -3.09466 0.08962 -0.03317 -3.13208 3.06587 -0.04780 0.00988 -3.10378 3.09281 -0.03563 0.01212 -3.11633 -3.07936 0.01093 0.02382 3.11411 -3.14028 -0.01343 -0.01168 3.11516 0.02846 -3.10899 3.12757 -0.00988 0.01765 -3.12788 3.13152 -0.01402 -0.06875 3.12788 3.08884 0.00229 3.13727 -0.00003 -0.00835 3.13753 3.12356 -0.02276 -0.01401 3.12286</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">0.000115 0.000031 0.007356 0.001424</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">-3.256933e-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 5 6 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">17 20 21 7 7 8 8 11 16 10 11 12 14 15 13 17 22 16 23 18 24 19 25 17 20 26 20 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8016 1.394 1.4691 1.2914 1.2889 1.2928 1.286 1.4834 1.4844 1.4898 1.4321 1.4254 1.4294 1.4209 1.4057 1.4051 1.0934 1.4061 1.0932 1.4011 1.096 1.4092 1.0907 1.4196 1.4201 1.0937 1.4177 1.0934 1.1066 1.1064 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">20 3 3 4 5 5 6 10 10 11 9 9 14 7 7 9 9 9 17 11 11 16 10 10 18 10 10 19 8 8 13 1 1 12 14 14 20 15 15 20 2 2 18 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">21 4 11 11 6 16 16 11 12 12 14 15 15 9 13 13 17 22 22 16 23 23 18 24 24 19 25 25 13 17 17 12 16 16 20 26 26 20 27 27 18 19 19 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">117.9555 124.2372 117.0807 118.6704 124.6167 116.7997 118.5652 127.9199 116.696 115.2388 117.753 124.1306 117.9462 123.2507 114.3953 122.2559 123.4491 118.1136 118.4015 120.6082 120.2881 119.0995 121.3842 119.5413 119.0295 121.1661 119.7697 119.0447 116.4444 124.4076 119.1422 116.865 123.7644 119.2983 119.7752 121.4506 118.7737 119.8839 118.9446 121.1711 115.3385 124.851 119.81 111.1548 111.0735 104.9722 109.8923 109.7837 109.8586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">21 21 20 20 20 3 3 4 4 5 5 6 6 11 11 12 12 10 10 12 12 10 10 11 11 9 9 15 15 9 9 14 14 7 7 9 9 9 9 22 22 11 11 23 23 10 10 24 24 10 10 25 25 8 8 13 13 14 14 26 26 15 15 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 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 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">20 20 21 21 21 11 11 11 11 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">18 19 28 29 30 9 13 9 13 13 17 13 17 14 15 14 15 7 13 7 13 17 22 17 22 18 24 18 24 19 25 19 25 16 23 16 23 1 16 1 16 8 17 8 17 20 26 20 26 20 27 20 27 1 12 1 12 2 19 2 19 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">178.8363 -1.4209 62.6418 -60.0488 -178.7271 138.3446 -38.1231 -42.8429 140.6894 -25.8183 155.0675 152.6943 -26.4199 -127.0039 57.8455 48.3745 -126.776 -0.7443 175.4512 -176.1798 0.0158 -176.6519 5.5631 -0.6814 -178.4664 -177.3564 5.1084 -1.8998 -179.435 175.7089 -2.6682 0.567 -177.8101 177.2185 -2.0399 0.7115 -178.5469 -176.4133 0.6134 1.3657 178.3923 -179.9488 -0.7856 -0.6817 178.4815 1.6283 -178.1365 179.1759 -0.5889 1.0102 -179.2121 179.3988 -0.8235 -3.9544 179.2365 176.9537 0.1446 179.7573 0.0005 -0.4717 179.7716 178.9633 -1.3046 -0.8094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.216516"
                                 y3="-2.830406"
                                 z3="-0.561808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.360212"
                                 y3="-0.721677"
                                 z3="-0.327638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.5378"
                                 y3="3.18723"
                                 z3="-0.166189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.596379"
                                 y3="2.241102"
                                 z3="1.415385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.015088"
                                 y3="0.915519"
                                 z3="0.456785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.164934"
                                 y3="-0.917129"
                                 z3="-0.682497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.221556"
                                 y3="2.231511"
                                 z3="0.515122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.536042"
                                 y3="-0.056766"
                                 z3="-0.102501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.226324"
                                 y3="-0.250642"
                                 z3="-0.001706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.241225"
                                 y3="-0.338563"
                                 z3="-0.033279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.928583"
                                 y3="0.953953"
                                 z3="0.23814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.978866"
                                 y3="-1.41094"
                                 z3="-0.259982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.325482"
                                 y3="1.002674"
                                 z3="0.192799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.876347"
                                 y3="-0.763918"
                                 z3="-1.222156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.014821"
                                 y3="-0.039226"
                                 z3="1.09925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.057974"
                                 y3="-0.164326"
                                 z3="-0.068336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.372691"
                                 y3="-1.375616"
                                 z3="-0.285244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.255082"
                                 y3="-0.87532"
                                 z3="-1.283247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.40496"
                                 y3="-0.154158"
                                 z3="1.063284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.014911"
                                 y3="-0.565904"
                                 z3="-0.129799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.255088"
                                 y3="-0.406419"
                                 z3="0.770062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.45441"
                                 y3="-2.357679"
                                 z3="-0.43181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.859994"
                                 y3="1.953428"
                                 z3="0.359196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.274332"
                                 y3="-0.995521"
                                 z3="-2.103312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.526266"
                                 y3="0.2931"
                                 z3="2.021776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.767629"
                                 y3="-1.189286"
                                 z3="-2.191074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.98804"
                                 y3="0.084341"
                                 z3="1.947806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.06841"
                                 y3="-1.074733"
                                 z3="1.615276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.158452"
                                 y3="0.647239"
                                 z3="1.0483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.236908"
                                 y3="-0.605568"
                                 z3="0.318998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClN2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.6024999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClN2O5/c1-21-9-4-2-8(3-5-9)10-6-11(14)13(16(19)20)7-12(10)15(17)18/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,15,18,19,12,13,10,20,9,17,11,16,1,7,8,3,4,5,6,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30ClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s7s9;s9;s11;s10;s10;s8s13;s1s12s16;s14;s15;s2s18s19;s2;s12;s13;s14;s15;s18;s19;s21;s21;s21;/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">0.5787424 0.1435070 0.1207642</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            delimiter="|"
                            dictRef="x:label"
                            size="236">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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="236">0.74383 1.22401 0.97487 1.00892 1.09876 0.91502 1.80005 1.78753 1.80103 0.22661 0.22797 0.22731 0.89975 0.73717 0.90302 0.81254 0.58604 0.91701 1.13228 0.85938 0.94454 0.89013 0.99880 1.28743 1.16528 0.17209 0.46038 0.34018 1.13262 0.85889 0.98537 0.90713 1.16383 1.08806 1.09217 0.36621 0.25395 0.29969 1.13261 0.85888 0.98434 0.91189 1.00691 1.35835 0.98300 0.25463 0.42188 0.24130 1.13260 0.85892 0.98294 0.90712 1.30614 0.99820 1.04483 0.38836 0.23553 0.31785 1.13262 0.85888 0.98567 0.90558 1.25782 1.06097 1.02724 0.35008 0.26317 0.30820 1.15948 0.83057 0.89644 0.57853 0.99411 1.01558 0.97840 0.21208 0.16953 0.15275 1.15948 0.83055 0.89962 0.55220 1.02334 0.97974 0.98717 0.19567 0.13027 0.22098 1.17435 0.81370 0.75915 0.45254 0.94420 0.90191 0.75963 -0.12157 -0.16173 0.22122 1.17423 0.81392 0.74461 0.43626 0.88838 0.84508 0.91587 -0.12966 0.22224 -0.20342 1.17431 0.81376 0.75810 0.40885 0.91007 0.82627 0.85852 -0.10936 -0.07161 0.20004 1.17434 0.81391 0.75004 0.55118 0.90412 0.94154 0.78849 0.03277 0.17983 0.21868 1.17434 0.81393 0.75233 0.60298 0.92492 0.95244 0.74989 0.16399 0.17122 0.20002 1.17437 0.81397 0.75308 0.53970 0.93642 0.77214 0.91628 0.08118 0.23062 0.14416 1.17439 0.81390 0.75549 0.55437 0.92646 0.75861 0.92981 0.06528 0.19125 0.16536 1.17429 0.81389 0.75952 0.34220 0.79471 0.93520 0.87320 -0.03808 -0.38829 0.18351 1.17434 0.81383 0.74629 0.69753 0.93994 0.85088 0.81849 0.20483 -0.05014 0.23668 1.17432 0.81407 0.75008 0.54294 0.92832 0.79835 0.91491 0.06128 0.23377 0.14501 1.17426 0.81410 0.74541 0.52335 0.93082 0.81958 0.91262 0.07705 0.26707 0.12087 1.17445 0.81399 0.78071 0.29927 0.77682 0.81359 0.95484 -0.04725 0.17066 -0.06982 1.17433 0.81428 0.75193 0.68448 0.85651 0.96489 0.83036 0.16232 0.17862 0.12203 0.50738 0.20128 0.49639 0.19535 0.51701 0.23148 0.51128 0.21579 0.51253 0.22396 0.51756 0.22754 0.51659 0.25688 0.51601 0.25349 0.51319 0.23781</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.9863 -2.6450 1.0633</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6304</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.4594 -136.5654 -122.2214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5643 6.3384 -0.4506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3774 -6.4833 7.8607 -1.5643 6.3384 -0.4506</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">364.4492 30.1108 -6.6666 9.1005 31.2782 61.2738 28.9247 16.1202 -3.0937 4.7173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8236.5649 -1852.3232 -497.1338 -109.9756 115.4966 -90.0712 -188.8164 -178.7055 -190.3351 -1720.5053 -1415.7052 -387.2511 -126.9300 -72.9750 -56.2957</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.104924"
                                 y3="-2.958785"
                                 z3="-0.727098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.444781"
                                 y3="-0.883026"
                                 z3="-0.346528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.992774"
                                 y3="3.371657"
                                 z3="0.049233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.573327"
                                 y3="2.421912"
                                 z3="1.408253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.14159"
                                 y3="0.82853"
                                 z3="0.547054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.21389"
                                 y3="-0.905047"
                                 z3="-0.937452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.432371"
                                 y3="2.349787"
                                 z3="0.605424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.581704"
                                 y3="-0.092833"
                                 z3="-0.16642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.219782"
                                 y3="-0.14635"
                                 z3="0.052946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.265813"
                                 y3="-0.250632"
                                 z3="0.013214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.013817"
                                 y3="1.017247"
                                 z3="0.310966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.953496"
                                 y3="-1.318194"
                                 z3="-0.293829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.416911"
                                 y3="1.001582"
                                 z3="0.227684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.861603"
                                 y3="-0.82872"
                                 z3="-1.150416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.118588"
                                 y3="0.096021"
                                 z3="1.095614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.101278"
                                 y3="-0.181256"
                                 z3="-0.103249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.355946"
                                 y3="-1.359721"
                                 z3="-0.369719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.247199"
                                 y3="-1.013972"
                                 z3="-1.245279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.510525"
                                 y3="-0.111117"
                                 z3="1.022646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.082983"
                                 y3="-0.654771"
                                 z3="-0.154874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.364935"
                                 y3="-0.507856"
                                 z3="0.735504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.395289"
                                 y3="-2.240594"
                                 z3="-0.475693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.990173"
                                 y3="1.914726"
                                 z3="0.40821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.22941"
                                 y3="-1.097434"
                                 z3="-2.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.691532"
                                 y3="0.505793"
                                 z3="2.011727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.707133"
                                 y3="-1.428386"
                                 z3="-2.146925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.131196"
                                 y3="0.1569"
                                 z3="1.882042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.159498"
                                 y3="-1.089667"
                                 z3="1.654177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.30198"
                                 y3="0.574993"
                                 z3="0.953724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.366244"
                                 y3="-0.754488"
                                 z3="0.355063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClN2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.6024999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClN2O5/c1-21-9-4-2-8(3-5-9)10-6-11(14)13(16(19)20)7-12(10)15(17)18/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,15,18,19,12,13,10,20,9,17,11,16,1,7,8,3,4,5,6,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30ClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s7s9;s9;s11;s10;s10;s8s13;s1s12s16;s14;s15;s2s18s19;s2;s12;s13;s14;s15;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 8.806308 0.000000 6.718510 7.726646 0.000000 6.858656 6.142714 2.280706 0.000000 4.485001 10.761001 4.891625 5.995065 0.000000 2.951242 10.675061 6.089464 7.075512 2.283479 0.000000 6.090903 6.774822 1.291362 1.288862 4.949178 5.986429 0.000000 3.272449 10.059186 4.992957 5.947931 1.292837 1.286018 4.876381 0.000000 4.103938 5.726215 3.601931 3.010291 5.041699 5.147585 2.565371 4.367763 0.000000 5.194757 4.241828 4.268898 3.093246 6.519539 6.581685 3.161760 5.852403 1.489780 0.000000 4.610764 6.764379 2.369007 2.386660 4.138823 4.784807 1.483390 3.766961 1.432140 2.625431 0.000000 2.740056 6.413274 4.702547 4.383682 4.780758 4.328499 3.812390 3.831663 1.425415 2.481793 2.413235 0.000000 4.131523 8.104793 2.770789 3.514628 2.748785 3.579925 2.428733 2.457516 2.485087 3.895702 1.405651 2.791939 0.000000 5.420587 3.672649 5.218217 4.332788 7.394091 7.079108 4.295137 6.559419 2.499174 1.429400 3.716352 2.982969 4.853333 0.000000 6.319747 3.755245 4.637378 2.809866 7.317627 7.674681 3.439061 6.820726 2.571745 1.420909 3.358018 3.656262 4.705751 2.442506 0.000000 2.846730 8.578274 4.134276 4.750142 2.367579 2.383882 3.745860 1.484408 2.885938 4.369195 2.442433 2.437606 1.406051 5.113312 5.362943 0.000000 1.801582 7.815313 4.941629 5.103193 3.659060 2.949049 4.290862 2.569111 2.492813 3.807080 2.813294 1.405116 2.436464 4.321940 4.928269 1.419615 0.000000 6.663354 2.377870 6.235934 5.098640 8.773770 8.467388 5.317821 7.956391 3.802382 2.468275 4.970313 4.317829 6.189848 1.401141 2.825886 6.503908 5.681671 0.000000 7.411814 2.492354 5.775547 3.897699 8.715974 8.977066 4.666535 8.179142 3.854445 2.465187 4.716923 4.808079 6.083137 2.820655 1.409156 6.707347 6.157368 2.455193 0.000000 7.569804 1.394031 6.482059 4.922096 9.369398 9.333109 5.476664 8.682897 4.337680 2.850970 5.384238 5.081885 6.718518 2.440470 2.446683 7.200035 6.480967 1.420050 1.417682 0.000000 9.890626 1.469092 8.346105 6.525248 11.585402 11.705799 7.374715 10.991570 6.629861 5.156443 7.546665 7.434756 8.925083 4.892816 4.304162 9.508910 8.831815 3.728261 2.896120 2.453907 0.000000 2.814449 5.997174 5.668325 5.121176 5.743945 5.021536 4.716121 4.715357 2.167054 2.637848 3.408070 1.093385 3.885022 2.746307 3.774699 3.420814 2.152056 3.919769 4.694154 4.761585 7.083079 0.000000 5.005318 8.918828 2.498223 3.735754 2.414061 3.834950 2.602023 2.625541 3.471213 4.791474 2.172765 3.884931 1.093185 5.787533 5.466228 2.160342 3.424824 7.086333 6.836713 7.546451 9.669233 4.978092 0.000000 4.886981 4.534739 5.397063 4.945952 7.128036 6.533874 4.632065 6.177090 2.690240 2.188415 3.855498 2.782061 4.762743 1.095976 3.438758 4.817533 3.949146 2.157476 3.916543 3.429224 5.850495 2.506673 5.718276 0.000000 6.520005 4.645111 4.389768 2.299147 6.995783 7.640221 3.144674 6.667546 2.813402 2.178869 3.236215 3.954579 4.506431 3.436422 1.090666 5.283578 5.053070 3.916360 2.160461 3.429301 4.949436 4.252614 5.145360 4.348927 0.000000 7.124756 2.560911 7.067719 6.106131 9.521086 9.017836 6.243838 8.626176 4.680140 3.466027 5.857450 5.016728 7.003387 2.181424 3.919356 7.217092 6.318552 1.093729 3.438028 2.169795 4.027367 4.503617 7.909426 2.503788 5.009799 0.000000 8.299189 2.788095 6.320515 4.244195 9.392435 9.818753 5.221557 8.953948 4.729541 3.445144 5.447902 5.724020 6.806474 3.913860 2.161658 7.507624 7.032324 3.454349 1.093447 2.193207 2.597314 5.638791 7.481713 5.009804 2.467895 4.350349 0.000000 9.746465 2.134559 8.581040 6.602800 11.516066 11.666387 7.508826 10.939911 6.644471 5.229234 7.596035 7.378457 8.942203 5.138651 4.248153 9.469727 8.756819 4.110238 2.893691 2.788138 1.106647 6.987576 9.710576 6.139300 4.757736 4.536210 2.391623 0.000000 10.188356 2.133369 7.864659 6.036156 11.453600 11.763602 6.972998 10.961537 6.623074 5.189335 7.357283 7.601479 8.759462 5.110261 4.213113 9.492649 8.969633 4.085598 2.875364 2.768620 1.106411 7.404336 9.404073 6.105610 4.730792 4.512292 2.397682 1.811637 0.000000 10.755248 2.049579 9.326938 7.572480 12.609072 12.647254 8.397476 11.977612 7.616357 6.130741 8.565419 8.364024 9.940328 5.707280 5.367465 10.493220 9.767937 4.426619 3.965623 3.324121 1.099174 7.946072 10.694994 6.583722 6.044435 4.483656 3.691589 1.804516 1.805151 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5268305 0.1406670 0.1156767</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= 223 223 223 223 224 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="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= 11026 NPrTT= 57083 LenC2= 9154 LenP2D= 29393.</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= 236 RedAO= T EigKep= 3.21D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 223 223 223 223 223 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">-1444.41256056350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.18234948450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.230211079004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.68619416727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.496155317226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.66468546017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.978491292901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.08991206218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.574773397989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.89625096645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.806338904266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.89851277301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002261806564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.93705383370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038541060685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94125397530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004200141604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94198514390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000731168604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94219906467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213920764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94222094171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021877046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94222319959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002257874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224239349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019193902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224161576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000777734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224253761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000921853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224269672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224286136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224287376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224287488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224287492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224287498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.94224287497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1444.94224287</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.440992357134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.842867924281e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.233329918532e+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=397906999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188530 IEndB=      188530 NGot=   939524096 MDV=   548273006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548273006 LenY=   548216869</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.35519247e+00 -1.04063087e+00 4.18346301e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016456203 -0.049838087 -0.007436004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011248084 -0.002284148 -0.005275479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027109218 0.079218978 -0.057732650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064151332 0.002391130 0.073365512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038418612 0.079156804 0.045545485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054189150 -0.067793782 -0.049488060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037929755 -0.066512199 -0.015201688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072540893 -0.000466645 0.005028395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005421299 0.001649192 0.003290951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002795515 0.000994242 0.000076551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009941919 -0.008101054 0.000628778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005331187 -0.000292718 -0.002348667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005013592 0.013343126 0.001897752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008389157 -0.004482212 -0.005256699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003736640 0.003409078 0.011194430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013698164 0.004598755 0.001691874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006583582 0.023880315 0.001725393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002318416 0.000239060 0.001065961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004557062 0.000139867 0.003477121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002713436 -0.003970724 -0.012560096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007747074 -0.003784726 -0.010941271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001174676 0.001419400 0.000481003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002127162 -0.005588509 -0.001394288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001790154 -0.000071801 -0.002108045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023378 -0.003321807 -0.002392222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002493887 -0.000538082 -0.001689546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002832665 0.000746559 0.004029963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000986023 -0.002617435 0.008469786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001251203 0.006596738 0.005107276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004346613 0.001880684 0.006748485</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079218978</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025008333</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98040237014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98054578699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143416848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98054483361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000953380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98054313548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001698129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98054685530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003719822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058450117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037645873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058465692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058394880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000708126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058470950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000760699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058477708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058477827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058477844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058477871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98058477871</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">-1444.98058478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.439356503463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.767463998690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.196724836358e+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=397906999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188530 IEndB=      188530 NGot=   939524096 MDV=   548273006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548273006 LenY=   548216869</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="236">-100.741919 -18.821051 -18.819212 -18.818604 -18.818583 -18.816036 -14.230259 -14.230056 -10.024029 -10.011164 -10.007878 -9.993269 -9.988847 -9.974238 -9.970130 -9.964839 -9.948227 -9.937498 -9.935349 -9.930982 -9.929293 -9.220698 -7.047134 -7.032895 -7.031468 -1.129839 -1.128165 -0.994867 -0.974217 -0.972713 -0.871096 -0.824583 -0.807328 -0.780776 -0.755329 -0.718344 -0.706793 -0.679634 -0.667576 -0.642148 -0.606217 -0.582441 -0.566996 -0.542973 -0.519974 -0.510422 -0.504432 -0.486453 -0.482753 -0.480914 -0.475838 -0.459024 -0.454475 -0.441782 -0.438773 -0.434084 -0.429294 -0.417390 -0.401378 -0.400804 -0.389628 -0.387131 -0.363183 -0.360208 -0.342645 -0.334841 -0.311951 -0.308194 -0.302326 -0.289614 -0.285655 -0.281724 -0.277367 -0.273849 -0.268169 -0.255201 -0.250143 -0.248785 -0.218626 -0.156022 -0.151558 -0.092220 -0.085893 -0.062915 -0.054947 -0.045736 0.022872 0.033047 0.039487 0.059241 0.071064 0.072906 0.076598 0.102461 0.111162 0.122872 0.128212 0.132656 0.134700 0.143545 0.151097 0.155868 0.156977 0.163922 0.176959 0.185414 0.193124 0.199400 0.206119 0.208514 0.212260 0.215519 0.230891 0.250778 0.252796 0.258648 0.274723 0.278384 0.286514 0.293206 0.297619 0.309966 0.311187 0.318181 0.329005 0.332391 0.335137 0.343675 0.349244 0.350993 0.361848 0.364165 0.373942 0.378505 0.388718 0.392441 0.400083 0.403988 0.413184 0.422973 0.430302 0.435272 0.446140 0.460490 0.464136 0.470274 0.499745 0.510267 0.518046 0.523976 0.537710 0.548876 0.553119 0.558765 0.577736 0.579463 0.588900 0.593540 0.614008 0.626941 0.627765 0.638829 0.644478 0.649772 0.674802 0.685310 0.706832 0.714360 0.715251 0.728647 0.749871 0.757734 0.765409 0.772751 0.797921 0.810531 0.837028 0.848330 0.861895 0.867484 0.893009 0.897395 0.926535 0.933810 0.947101 0.960904 0.969226 0.983059 0.995737 1.023417 1.035651 1.037234 1.057093 1.080347 1.096600 1.109804 1.147986 1.162927 1.181198 1.254739 1.266236 1.294857 1.347494 1.374959 1.385581 1.466585 1.528794 1.549780 1.703799 1.719281 1.763446 5.845013 5.875423 5.895235 8.809374 22.200087 22.376681 22.487796 22.492747 22.537515 22.548087 22.569615 22.615970 22.643863 22.660648 22.687206 22.734109 22.757769 31.304275 31.324896 41.432094 41.437827 41.524752 41.528375 41.533483 217.715185</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="236">137.016819 29.116347 29.116689 29.116301 29.116610 29.116766 22.046990 22.046908 15.955564 15.953762 15.953447 15.956911 15.954238 15.952419 15.958216 15.952904 15.954331 15.954559 15.954266 15.954193 15.954217 21.398439 20.478548 20.497665 20.499011 2.497001 2.497452 2.546411 2.822081 2.816850 1.736901 2.182257 1.716824 1.957153 2.027053 1.792404 1.638244 1.898243 2.078973 1.933372 1.539045 1.613986 1.755125 2.161744 1.952448 1.612990 1.761972 2.027329 1.822814 1.849624 1.988473 2.285480 1.889496 1.939815 1.404676 1.187883 1.515615 1.532807 1.270141 1.309732 1.501957 1.581227 1.140888 1.573959 1.517234 1.666520 1.541171 2.323069 2.022996 1.877879 2.120385 2.503968 2.146615 2.233185 2.380242 1.488194 2.522145 2.225229 1.772849 2.459707 2.627825 1.686992 2.033075 1.474606 2.579117 1.864213 1.943802 3.143832 2.072905 3.288490 1.470396 1.408417 1.643547 1.815298 1.732679 1.478633 2.021339 1.695055 1.933635 1.633664 1.209876 1.915423 1.862812 1.517292 1.925308 1.536186 2.083626 1.876365 2.048755 1.706043 1.919415 1.918246 1.440553 1.612009 2.037860 1.737172 1.826960 1.623074 1.493031 1.607979 1.451314 1.960131 1.889436 1.714041 2.114101 1.679850 2.201211 1.561350 1.893480 2.006299 1.802795 1.866319 2.289203 1.784772 1.697636 2.067325 1.807445 1.919824 1.931236 2.288932 2.077682 2.046013 1.845612 2.074482 2.275861 2.149183 2.133753 2.201509 2.229849 2.431330 2.536136 2.485446 2.202574 3.034112 2.556504 2.401206 2.642207 2.718343 2.462821 2.409868 2.576994 2.455307 2.489182 2.029974 2.944661 2.469289 2.568819 2.567807 2.515714 2.393313 2.362830 2.542516 2.415557 2.565248 2.428300 2.346657 2.639013 2.492235 2.754403 2.696943 2.599466 2.722622 2.853999 2.515594 2.913543 2.863919 2.928944 2.965227 2.947634 3.045049 2.893296 2.537408 2.744578 2.985314 3.122759 3.100108 3.045447 3.169213 2.800444 3.012484 2.797777 3.077428 3.872825 3.416332 2.984846 3.045754 4.930454 4.947139 5.335063 5.295793 5.369631 16.515106 16.578152 16.506804 34.878828 57.410899 57.405567 57.411999 57.391723 57.406656 57.407444 57.404239 57.402694 57.399443 57.394525 57.398424 57.385027 57.382097 80.067055 80.067104 105.851959 105.851064 105.839188 105.839396 105.841480 561.969105</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.439356503463D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4284.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 13:29:33 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O O O O N N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.108559 -0.250492 -0.147917 -0.153786 -0.172494 -0.150234 0.012538 0.020989 0.256614 0.292492 0.231036 -0.354884 -0.506058 -0.361933 -0.334921 0.549856 -0.432659 -0.363052 -0.385132 0.332742 -0.539741 0.291339 0.308257 0.251508 0.272935 0.263510 0.254906 0.226529 0.230501 0.248991</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.81604 -14.23026 -14.23006 -10.02403 -10.01116 -10.00788 -9.99327 -9.98885 -9.97424 -9.97013 -9.96484 -9.94823 -9.93750 -9.93535 -9.93098 -9.92929 -9.22070 -7.04713 -7.03289 -7.03147 -1.12984 -1.12816 -0.99487 -0.97422 -0.97271 -0.87110 -0.82458 -0.80733 -0.78078 -0.75533 -0.71834 -0.70679 -0.67963 -0.66758 -0.64215 -0.60622 -0.58244 -0.56700 -0.54297 -0.51997 -0.51042 -0.50443 -0.48645 -0.48275 -0.48091 -0.47584 -0.45902 -0.45448 -0.44178 -0.43877 -0.43408 -0.42929 -0.41739 -0.40138 -0.40080 -0.38963 -0.38713 -0.36318 -0.36021 -0.34264 -0.33484 -0.31195 -0.30819 -0.30233 -0.28961 -0.28565 -0.28172 -0.27737 -0.27385 -0.26817 -0.25520 -0.25014 -0.24879 -0.21863</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.15602 -0.15156 -0.09222 -0.08589 -0.06291 -0.05495 -0.04574 0.02287 0.03305 0.03949 0.05924 0.07106 0.07291 0.07660 0.10246 0.11116 0.12287 0.12821 0.13266 0.13470 0.14354 0.15110 0.15587 0.15698 0.16392 0.17696 0.18541 0.19312 0.19940 0.20612 0.20851 0.21226 0.21552 0.23089 0.25078 0.25280 0.25865 0.27472 0.27838 0.28651 0.29321 0.29762 0.30997 0.31119 0.31818 0.32901 0.33239 0.33514 0.34368 0.34924 0.35099 0.36185 0.36416 0.37394 0.37850 0.38872 0.39244 0.40008 0.40399 0.41318 0.42297 0.43030 0.43527 0.44614 0.46049 0.46414 0.47027 0.49974 0.51027 0.51805 0.52398 0.53771 0.54888 0.55312 0.55876 0.57774 0.57946 0.58890 0.59354 0.61401 0.62694 0.62776 0.63883 0.64448 0.64977 0.67480 0.68531 0.70683 0.71436 0.71525 0.72865 0.74987 0.75773 0.76541 0.77275 0.79792 0.81053 0.83703 0.84833 0.86190 0.86748 0.89301 0.89740 0.92654 0.93381 0.94710 0.96090 0.96923 0.98306 0.99574 1.02342 1.03565 1.03723 1.05709 1.08035 1.09660 1.10980 1.14799 1.16293 1.18120 1.25474 1.26624 1.29486 1.34749 1.37496 1.38558 1.46658 1.52879 1.54978 1.70380 1.71928 1.76345 5.84501 5.87542 5.89524 8.80937 22.20009 22.37668 22.48780 22.49275 22.53752 22.54809 22.56961 22.61597 22.64386 22.66065 22.68721 22.73411 22.75777 31.30428 31.32490 41.43209 41.43783 41.52475 41.52837 41.53348 217.71518</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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="236">0.74386 1.22398 0.97517 1.00937 1.10030 0.91968 1.80102 1.78465 1.80122 0.22689 0.22863 0.22755 0.90766 0.69445 0.90235 0.86834 0.59422 0.93092 1.13233 0.85935 0.94665 0.90038 0.98561 1.27688 1.16598 0.18133 0.45607 0.35098 1.13278 0.85879 0.99391 0.93254 1.13702 1.06369 1.07839 0.36055 0.28028 0.34262 1.13277 0.85880 0.99233 0.93507 0.94289 1.37275 0.96945 0.24174 0.44694 0.28963 1.13278 0.85880 0.99336 0.93099 1.27778 0.97667 1.02634 0.40002 0.27407 0.31919 1.13280 0.85877 0.99596 0.92953 1.25809 1.02821 0.99034 0.38003 0.29735 0.29852 1.15965 0.83051 0.89150 0.65913 0.96285 0.98929 0.95927 0.17838 0.15315 0.20978 1.15965 0.83050 0.89303 0.64352 0.99378 0.95910 0.95935 0.18075 0.17663 0.19684 1.17441 0.81374 0.75793 0.47980 0.93139 0.88884 0.75852 -0.12202 -0.15423 0.21225 1.17429 0.81395 0.74573 0.45257 0.87620 0.84034 0.90331 -0.13140 0.19690 -0.18563 1.17435 0.81382 0.75773 0.42881 0.91577 0.80682 0.85538 -0.12664 -0.08476 0.20232 1.17436 0.81391 0.75114 0.56620 0.90286 0.93464 0.78390 0.01398 0.16856 0.22202 1.17435 0.81391 0.75564 0.60609 0.92629 0.94973 0.74622 0.17613 0.16546 0.19341 1.17440 0.81399 0.75309 0.55794 0.92876 0.77606 0.90259 0.08638 0.22609 0.13916 1.17442 0.81393 0.75715 0.56338 0.91479 0.76417 0.91998 0.06332 0.19021 0.17293 1.17433 0.81393 0.76023 0.36174 0.78682 0.93092 0.86965 -0.07284 -0.36469 0.17116 1.17446 0.81386 0.73938 0.75279 0.92609 0.81008 0.80548 0.19173 -0.05067 0.22603 1.17434 0.81409 0.74963 0.55363 0.91732 0.80498 0.90700 0.05787 0.23100 0.14617 1.17430 0.81411 0.74577 0.53791 0.92392 0.81652 0.90124 0.08227 0.25080 0.12043 1.17449 0.81400 0.77940 0.32261 0.77005 0.81410 0.93810 -0.04548 0.15845 -0.05429 1.17435 0.81431 0.74915 0.69148 0.85385 0.95383 0.82732 0.16357 0.18159 0.12752 0.50846 0.19571 0.49784 0.18252 0.51512 0.23162 0.51223 0.21596 0.51027 0.23010 0.51445 0.23555 0.51132 0.26239 0.51097 0.25833 0.51224 0.23568</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 O O O N N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.059742 -0.255562 -0.180584 -0.182358 -0.190009 -0.169600 0.006506 0.006854 0.259367 0.313742 0.256393 -0.331571 -0.507234 -0.358472 -0.334270 0.568742 -0.389228 -0.356031 -0.367261 0.328554 -0.536974 0.295831 0.319634 0.253264 0.271811 0.259628 0.250007 0.226292 0.230701 0.252083</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">2.79573873e+00 -1.17684841e+00 4.17828505e-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">7.1061 -2.9912 1.0620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7828</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.6927 -139.3271 -123.1989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1995 6.3693 -1.3800</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2865 -7.9209 8.2073 -1.1995 6.3693 -1.3800</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">411.2599 18.5642 -0.1435 13.6253 32.0370 72.9396 35.5172 17.2735 -7.1421 6.0960</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8384.1812 -2055.8807 -525.4691 -61.4677 106.3049 -0.8888 -261.1142 -213.2429 -245.5155 -1789.9100 -1481.7380 -414.3281 -153.5535 -86.5620 -39.0062</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">-1444.9805848</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.776E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.345E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2129797,-5.8889711,6.1019508,-0.8918171,4.7353988,-1.0260209</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9Cl1N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.7957387 -1.1768484 0.4178285</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="-3.10492417"
                        y3="-2.95878547"
                        z3="-0.72709822">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001599 0.000036629 -0.000006775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000071251 -0.000008766 0.000002135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000046523 0.000051651 -0.000028860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039652 0.000010646 -0.000027636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000072931 -0.000069916 -0.000060561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010569 -0.000002649 -0.000021846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000086453 -0.000143064 0.000058307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000084210 0.000045482 0.000056963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000176834 -0.000001191 0.000065435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000218424 -0.000036297 -0.000159484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000039825 0.000040510 -0.000013573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000085246 -0.000080816 -0.000016036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000122568 0.000139402 0.000013609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000126394 0.000042758 0.000041058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000090354 -0.000013355 0.000038396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000178897 -0.000087227 -0.000009722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000103660 0.000068101 0.000049730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000103281 -0.000013195 0.000016004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000061249 0.000000855 0.000025520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000146682 0.000018037 0.000006197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001834 -0.000002686 -0.000000994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005848 0.000022835 -0.000007865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016589 -0.000015706 -0.000002543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000184 0.000001377 0.000013432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006034 0.000007806 -0.000017449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005921 0.000009924 0.000006272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009602 -0.000009798 -0.000015726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007990 0.000008431 -0.000012461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006473 -0.000019006 0.000000603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002899 -0.000000770 0.000007871</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.44478054"
                        y3="-0.88302628"
                        z3="-0.34652784"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.99277351"
                        y3="3.37165733"
                        z3="0.04923342"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.57332691"
                        y3="2.42191229"
                        z3="1.40825337"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.1415895"
                        y3="0.82853012"
                        z3="0.54705427"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.21389003"
                        y3="-0.90504651"
                        z3="-0.93745203"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.43237127"
                        y3="2.34978749"
                        z3="0.60542387"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.5817036"
                        y3="-0.09283273"
                        z3="-0.16641999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.21978155"
                        y3="-0.14635002"
                        z3="0.05294639"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.26581333"
                        y3="-0.25063232"
                        z3="0.01321371"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.01381676"
                        y3="1.01724738"
                        z3="0.31096647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.95349554"
                        y3="-1.31819443"
                        z3="-0.29382948"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.41691114"
                        y3="1.00158162"
                        z3="0.22768391"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.86160261"
                        y3="-0.82871992"
                        z3="-1.15041558"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.11858751"
                        y3="0.0960209"
                        z3="1.09561439"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.10127846"
                        y3="-0.18125604"
                        z3="-0.10324869"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.35594632"
                        y3="-1.35972059"
                        z3="-0.36971941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.24719922"
                        y3="-1.01397209"
                        z3="-1.24527863"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51052474"
                        y3="-0.11111671"
                        z3="1.02264608"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.08298326"
                        y3="-0.65477077"
                        z3="-0.15487386"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.36493484"
                        y3="-0.50785617"
                        z3="0.73550428"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.39528945"
                        y3="-2.24059426"
                        z3="-0.47569299"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.99017307"
                        y3="1.91472645"
                        z3="0.40821"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22941038"
                        y3="-1.09743352"
                        z3="-2.0043998"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.69153227"
                        y3="0.50579277"
                        z3="2.01172729"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.70713295"
                        y3="-1.42838591"
                        z3="-2.14692506"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.1311959"
                        y3="0.15689964"
                        z3="1.88204176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.15949773"
                        y3="-1.08966722"
                        z3="1.65417695"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.30198032"
                        y3="0.57499275"
                        z3="0.95372381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.36624388"
                        y3="-0.75448779"
                        z3="0.35506259"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.6024999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9ClN2O5/c1-21-9-4-2-8(3-5-9)10-6-11(14)13(16(19)20)7-12(10)15(17)18/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,15,18,19,12,13,10,20,9,17,11,16,1,7,8,3,4,5,6,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30ClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s7s9;s9;s11;s10;s10;s8s13;s1s12s16;s14;s15;s2s18s19;s2;s12;s13;s14;s15;s18;s19;s21;s21;s21;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266821</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Mar-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(C13H9ClN2O5)]</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="-3.10492"
                        y3="-2.95879"
                        z3="-0.7271"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.44478"
                        y3="-0.88303"
                        z3="-0.34653"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.99277"
                        y3="3.37166"
                        z3="0.04923"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.57333"
                        y3="2.42191"
                        z3="1.40825"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.14159"
                        y3="0.82853"
                        z3="0.54705"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.21389"
                        y3="-0.90505"
                        z3="-0.93745"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.43237"
                        y3="2.34979"
                        z3="0.60542"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.5817"
                        y3="-0.09283"
                        z3="-0.16642"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.21978"
                        y3="-0.14635"
                        z3="0.05295"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.26581"
                        y3="-0.25063"
                        z3="0.01321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.01382"
                        y3="1.01725"
                        z3="0.31097"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.9535"
                        y3="-1.31819"
                        z3="-0.29383"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.41691"
                        y3="1.00158"
                        z3="0.22768"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8616"
                        y3="-0.82872"
                        z3="-1.15042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.11859"
                        y3="0.09602"
                        z3="1.09561"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.10128"
                        y3="-0.18126"
                        z3="-0.10325"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.35595"
                        y3="-1.35972"
                        z3="-0.36972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2472"
                        y3="-1.01397"
                        z3="-1.24528"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51053"
                        y3="-0.11112"
                        z3="1.02265"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.08298"
                        y3="-0.65477"
                        z3="-0.15487"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.36494"
                        y3="-0.50786"
                        z3="0.7355"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.39529"
                        y3="-2.24059"
                        z3="-0.47569"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.99017"
                        y3="1.91473"
                        z3="0.40821"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22941"
                        y3="-1.09743"
                        z3="-2.0044"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.69153"
                        y3="0.50579"
                        z3="2.01173"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.70713"
                        y3="-1.42839"
                        z3="-2.14692"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.1312"
                        y3="0.1569"
                        z3="1.88204"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.1595"
                        y3="-1.08967"
                        z3="1.65418"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.30198"
                        y3="0.57499"
                        z3="0.95372"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.36624"
                        y3="-0.75449"
                        z3="0.35506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
               </bondArray>
               <formula concise="C13H9ClN2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.6024999999998</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/C13H9ClN2O5/c1-21-9-4-2-8(3-5-9)10-6-11(14)13(16(19)20)7-12(10)15(17)18/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,15,18,19,12,13,10,20,9,17,11,16,1,7,8,3,4,5,6,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30ClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s7s9;s9;s11;s10;s10;s8s13;s1s12s16;s14;s15;s2s18s19;s2;s12;s13;s14;s15;s18;s19;s21;s21;s21;/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-9397.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=000266821-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">000266821</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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000220 0.000065 0.038288 0.014429</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.099520e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1686.4021059354</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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="-3.104924"
                                 y3="-2.958785"
                                 z3="-0.727098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.444781"
                                 y3="-0.883026"
                                 z3="-0.346528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.992774"
                                 y3="3.371657"
                                 z3="0.049233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.573327"
                                 y3="2.421912"
                                 z3="1.408253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.14159"
                                 y3="0.82853"
                                 z3="0.547054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.21389"
                                 y3="-0.905047"
                                 z3="-0.937452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.432371"
                                 y3="2.349787"
                                 z3="0.605424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.581704"
                                 y3="-0.092833"
                                 z3="-0.16642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.219782"
                                 y3="-0.14635"
                                 z3="0.052946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.265813"
                                 y3="-0.250632"
                                 z3="0.013214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.013817"
                                 y3="1.017247"
                                 z3="0.310966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.953496"
                                 y3="-1.318194"
                                 z3="-0.293829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.416911"
                                 y3="1.001582"
                                 z3="0.227684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.861603"
                                 y3="-0.82872"
                                 z3="-1.150416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.118588"
                                 y3="0.096021"
                                 z3="1.095614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.101278"
                                 y3="-0.181256"
                                 z3="-0.103249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.355946"
                                 y3="-1.359721"
                                 z3="-0.369719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.247199"
                                 y3="-1.013972"
                                 z3="-1.245279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.510525"
                                 y3="-0.111117"
                                 z3="1.022646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.082983"
                                 y3="-0.654771"
                                 z3="-0.154874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.364935"
                                 y3="-0.507856"
                                 z3="0.735504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.395289"
                                 y3="-2.240594"
                                 z3="-0.475693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.990173"
                                 y3="1.914726"
                                 z3="0.40821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.22941"
                                 y3="-1.097434"
                                 z3="-2.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.691532"
                                 y3="0.505793"
                                 z3="2.011727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.707133"
                                 y3="-1.428386"
                                 z3="-2.146925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.131196"
                                 y3="0.1569"
                                 z3="1.882042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.159498"
                                 y3="-1.089667"
                                 z3="1.654177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.30198"
                                 y3="0.574993"
                                 z3="0.953724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.366244"
                                 y3="-0.754488"
                                 z3="0.355063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClN2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.6024999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClN2O5/c1-21-9-4-2-8(3-5-9)10-6-11(14)13(16(19)20)7-12(10)15(17)18/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,15,18,19,12,13,10,20,9,17,11,16,1,7,8,3,4,5,6,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30ClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s7s9;s9;s11;s10;s10;s8s13;s1s12s16;s14;s15;s2s18s19;s2;s12;s13;s14;s15;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 8.806308 0.000000 6.718509 7.726647 0.000000 6.858655 6.142714 2.280707 0.000000 4.485000 10.761002 4.891625 5.995065 0.000000 2.951241 10.675062 6.089463 7.075512 2.283479 0.000000 6.090902 6.774822 1.291363 1.288862 4.949179 5.986429 0.000000 3.272449 10.059187 4.992957 5.947931 1.292837 1.286018 4.876382 0.000000 4.103938 5.726216 3.601931 3.010290 5.041699 5.147584 2.565371 4.367762 0.000000 5.194757 4.241829 4.268898 3.093245 6.519539 6.581685 3.161759 5.852403 1.489780 0.000000 4.610763 6.764379 2.369007 2.386661 4.138824 4.784807 1.483391 3.766961 1.432140 2.625431 0.000000 2.740055 6.413275 4.702546 4.383682 4.780757 4.328498 3.812389 3.831662 1.425415 2.481793 2.413234 0.000000 4.131522 8.104793 2.770788 3.514627 2.748785 3.579926 2.428733 2.457517 2.485087 3.895702 1.405651 2.791938 0.000000 5.420587 3.672649 5.218217 4.332788 7.394092 7.079109 4.295137 6.559419 2.499174 1.429401 3.716352 2.982970 4.853334 0.000000 6.319747 3.755245 4.637378 2.809865 7.317627 7.674681 3.439061 6.820726 2.571745 1.420909 3.358019 3.656263 4.705751 2.442506 0.000000 2.846729 8.578274 4.134275 4.750141 2.367580 2.383883 3.745859 1.484409 2.885937 4.369194 2.442433 2.437605 1.406051 5.113312 5.362943 0.000000 1.801581 7.815313 4.941629 5.103192 3.659061 2.949050 4.290862 2.569112 2.492812 3.807080 2.813293 1.405116 2.436464 4.321940 4.928269 1.419615 0.000000 6.663353 2.377870 6.235934 5.098639 8.773771 8.467387 5.317820 7.956391 3.802383 2.468275 4.970313 4.317829 6.189848 1.401140 2.825885 6.503907 5.681671 0.000000 7.411814 2.492354 5.775548 3.897699 8.715975 8.977067 4.666535 8.179143 3.854445 2.465187 4.716923 4.808079 6.083137 2.820655 1.409155 6.707347 6.157367 2.455193 0.000000 7.569804 1.394032 6.482059 4.922096 9.369399 9.333108 5.476664 8.682897 4.337680 2.850970 5.384238 5.081885 6.718518 2.440469 2.446683 7.200034 6.480966 1.420050 1.417682 0.000000 9.890626 1.469091 8.346105 6.525248 11.585403 11.705799 7.374714 10.991570 6.629862 5.156444 7.546665 7.434757 8.925083 4.892816 4.304162 9.508910 8.831815 3.728261 2.896120 2.453907 0.000000 2.814449 5.997174 5.668324 5.121175 5.743945 5.021536 4.716120 4.715358 2.167053 2.637847 3.408069 1.093385 3.885023 2.746307 3.774699 3.420813 2.152056 3.919768 4.694153 4.761584 7.083079 0.000000 5.005317 8.918828 2.498222 3.735754 2.414062 3.834950 2.602023 2.625541 3.471212 4.791473 2.172765 3.884930 1.093184 5.787533 5.466228 2.160341 3.424824 7.086332 6.836713 7.546450 9.669233 4.978091 0.000000 4.886981 4.534740 5.397063 4.945952 7.128036 6.533874 4.632065 6.177090 2.690240 2.188416 3.855498 2.782062 4.762743 1.095976 3.438758 4.817532 3.949146 2.157476 3.916544 3.429224 5.850495 2.506672 5.718276 0.000000 6.520004 4.645112 4.389767 2.299147 6.995783 7.640221 3.144673 6.667546 2.813403 2.178869 3.236215 3.954578 4.506431 3.436422 1.090666 5.283577 5.053069 3.916360 2.160462 3.429301 4.949437 4.252614 5.145359 4.348927 0.000000 7.124756 2.560911 7.067719 6.106130 9.521087 9.017836 6.243838 8.626176 4.680140 3.466028 5.857450 5.016729 7.003387 2.181424 3.919356 7.217091 6.318552 1.093729 3.438027 2.169795 4.027367 4.503617 7.909426 2.503788 5.009799 0.000000 8.299189 2.788095 6.320516 4.244195 9.392435 9.818753 5.221556 8.953948 4.729541 3.445144 5.447902 5.724020 6.806474 3.913860 2.161658 7.507623 7.032324 3.454349 1.093447 2.193208 2.597314 5.638790 7.481713 5.009805 2.467895 4.350349 0.000000 9.746465 2.134559 8.581040 6.602800 11.516067 11.666387 7.508826 10.939912 6.644471 5.229234 7.596035 7.378458 8.942203 5.138651 4.248153 9.469727 8.756819 4.110238 2.893691 2.788138 1.106647 6.987576 9.710576 6.139301 4.757736 4.536210 2.391623 0.000000 10.188356 2.133369 7.864660 6.036155 11.453600 11.763602 6.972997 10.961537 6.623075 5.189335 7.357283 7.601479 8.759462 5.110261 4.213112 9.492648 8.969632 4.085598 2.875364 2.768620 1.106411 7.404335 9.404072 6.105610 4.730792 4.512292 2.397682 1.811637 0.000000 10.755248 2.049578 9.326939 7.572480 12.609073 12.647254 8.397476 11.977612 7.616357 6.130741 8.565420 8.364024 9.940328 5.707280 5.367464 10.493220 9.767937 4.426619 3.965623 3.324121 1.099174 7.946072 10.694994 6.583723 6.044435 4.483657 3.691589 1.804516 1.805152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9ClN2O5</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="3.008989"
                                 y3="-2.785723"
                                 z3="-0.313554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.585984"
                                 y3="-0.992779"
                                 z3="0.366789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.739322"
                                 y3="3.398181"
                                 z3="1.007924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.881328"
                                 y3="2.859666"
                                 z3="-0.503738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.901161"
                                 y3="1.278435"
                                 z3="-0.445956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.087603"
                                 y3="-0.8247"
                                 z3="0.423721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.168289"
                                 y3="2.578651"
                                 z3="0.189444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.39879"
                                 y3="0.163101"
                                 z3="-0.02753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.033171"
                                 y3="0.027948"
                                 z3="-0.048858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.445763"
                                 y3="-0.135169"
                                 z3="0.02592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.789886"
                                 y3="1.241328"
                                 z3="0.029342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.806661"
                                 y3="-1.16743"
                                 z3="-0.116622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.195485"
                                 y3="1.249624"
                                 z3="0.0381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.965565"
                                 y3="-1.064172"
                                 z3="0.979831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.363265"
                                 y3="0.498334"
                                 z3="-0.854903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.919044"
                                 y3="0.046959"
                                 z3="-0.04581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.211693"
                                 y3="-1.181464"
                                 z3="-0.122862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.340116"
                                 y3="-1.317777"
                                 z3="1.077228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.744945"
                                 y3="0.230451"
                                 z3="-0.78478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.241331"
                                 y3="-0.669286"
                                 z3="0.191895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.571262"
                                 y3="-0.334626"
                                 z3="-0.501709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.276667"
                                 y3="-2.119824"
                                 z3="-0.203469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.740756"
                                 y3="2.193331"
                                 z3="0.122649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.282325"
                                 y3="-1.560853"
                                 z3="1.678154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.995115"
                                 y3="1.185152"
                                 z3="-1.617989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.741799"
                                 y3="-2.005693"
                                 z3="1.826672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.416968"
                                 y3="0.728539"
                                 z3="-1.488997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.405969"
                                 y3="-0.597403"
                                 z3="-1.563921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.540682"
                                 y3="0.764263"
                                 z3="-0.376594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.545282"
                                 y3="-0.721229"
                                 z3="-0.170038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClN2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.6024999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClN2O5/c1-21-9-4-2-8(3-5-9)10-6-11(14)13(16(19)20)7-12(10)15(17)18/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,14,15,18,19,12,13,10,20,9,17,11,16,1,7,8,3,4,5,6,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:30ClOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s7s9;s9;s11;s10;s10;s8s13;s1s12s16;s14;s15;s2s18s19;s2;s12;s13;s14;s15;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5268306 0.1406670 0.1156767</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= 11026 NPrTT= 57083 LenC2= 9154 LenP2D= 29393.</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= 236 RedAO= T EigKep= 3.21D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 223 223 223 223 223 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">-1444.41521791747</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.03860571015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.376612207322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.75981532311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.278790387041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.76778002819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007964705078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1443.53848681405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.770706785858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.92465694611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.386170132059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.77242176548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152235180630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.85287845061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080456685136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.97068416634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117805715729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.97445088789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003766721552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.97963189761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005181009712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98047640417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000844506562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98052757953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051175361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98053339796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005818433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055608436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022686395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055412339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001960970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055608600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001962610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055604696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055660666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000559706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055667727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055667756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055667764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055667781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1444.98055667780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1444.98055668</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.439356578657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.767464328481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.196725087211e+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=397907383.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188914 IEndB=      188914 NGot=   939524096 MDV=   548272622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272622 LenY=   548216485</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=  27966 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= 939523556 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=397727659.</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= 27966 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= 1.33D-14 1.08D-09 XBig12= 1.68D+03 3.15D+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= 1.33D-14 1.08D-09 XBig12= 9.23D+02 9.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 2.91D+00 1.90D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 5.44D-03 8.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 1.41D-06 1.47D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 1.76D-10 1.19D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 4.85D-14 3.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.33D-14 1.08D-09 XBig12= 1.92D-16 1.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 470 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 226.62 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">379.364 4.586 195.306 8.043 -11.563 105.185</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">761.122 20.059 479.940 47.023 -52.621 229.415</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">PT2321.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Mar  3 13:39:18 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-100.74191 -18.82105 -18.81921 -18.81860 -18.81858 -18.81603 -14.23026 -14.23006 -10.02403 -10.01116 -10.00787 -9.99327 -9.98884 -9.97423 -9.97013 -9.96484 -9.94823 -9.93750 -9.93535 -9.93098 -9.92930 -9.22069 -7.04713 -7.03289 -7.03146 -1.12984 -1.12816 -0.99486 -0.97422 -0.97271 -0.87109 -0.82458 -0.80733 -0.78077 -0.75533 -0.71834 -0.70679 -0.67963 -0.66757 -0.64215 -0.60621 -0.58244 -0.56700 -0.54297 -0.51997 -0.51042 -0.50443 -0.48645 -0.48275 -0.48091 -0.47584 -0.45902 -0.45447 -0.44178 -0.43877 -0.43408 -0.42929 -0.41739 -0.40138 -0.40080 -0.38963 -0.38713 -0.36318 -0.36021 -0.34264 -0.33484 -0.31195 -0.30819 -0.30233 -0.28961 -0.28565 -0.28172 -0.27736 -0.27385 -0.26817 -0.25520 -0.25014 -0.24878 -0.21862</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.15602 -0.15156 -0.09222 -0.08589 -0.06292 -0.05494 -0.04574 0.02288 0.03305 0.03949 0.05924 0.07107 0.07291 0.07660 0.10247 0.11118 0.12287 0.12822 0.13265 0.13470 0.14355 0.15110 0.15587 0.15699 0.16394 0.17697 0.18541 0.19313 0.19941 0.20613 0.20853 0.21227 0.21554 0.23094 0.25080 0.25282 0.25865 0.27472 0.27840 0.28653 0.29322 0.29763 0.30994 0.31118 0.31819 0.32899 0.33241 0.33514 0.34367 0.34924 0.35099 0.36187 0.36415 0.37396 0.37851 0.38871 0.39244 0.40009 0.40398 0.41318 0.42297 0.43030 0.43525 0.44616 0.46049 0.46414 0.47028 0.49976 0.51025 0.51804 0.52398 0.53771 0.54888 0.55313 0.55876 0.57774 0.57947 0.58889 0.59354 0.61402 0.62694 0.62776 0.63883 0.64448 0.64978 0.67481 0.68531 0.70683 0.71437 0.71526 0.72865 0.74988 0.75773 0.76542 0.77275 0.79793 0.81053 0.83703 0.84833 0.86190 0.86749 0.89303 0.89740 0.92654 0.93382 0.94710 0.96090 0.96924 0.98306 0.99574 1.02342 1.03569 1.03723 1.05712 1.08039 1.09661 1.10981 1.14799 1.16295 1.18124 1.25474 1.26624 1.29488 1.34748 1.37496 1.38557 1.46660 1.52879 1.54978 1.70380 1.71928 1.76344 5.84499 5.87542 5.89522 8.80936 22.20009 22.37668 22.48780 22.49275 22.53752 22.54809 22.56962 22.61597 22.64387 22.66065 22.68721 22.73411 22.75777 31.30428 31.32490 41.43210 41.43783 41.52475 41.52838 41.53349 217.71519</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 O O O N N C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.059777 -0.255566 -0.180564 -0.182350 -0.190025 -0.169604 0.006438 0.006840 0.259347 0.313807 0.256481 -0.331652 -0.507201 -0.358497 -0.334258 0.568838 -0.389333 -0.356037 -0.367239 0.328601 -0.536998 0.295825 0.319616 0.253250 0.271824 0.259632 0.249969 0.226291 0.230702 0.252087</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.059777 -0.255566 -0.180564 -0.182350 -0.190025 -0.169604 0.006438 0.006840 0.259347 0.313807 0.256481 -0.035827 -0.187585 -0.105248 -0.062434 0.568838 -0.389333 -0.096406 -0.117270 0.328601 0.172083</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">-2.79197635e+00 -1.08738963e+00 -6.30809555e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.79364170e+02 4.58588381e+00 1.95306478e+02 8.04307162e+00 -1.15626326e+01 1.05184859e+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">-3.9532 -2.8003 -0.0011 -0.0006 0.0015 3.0566 26.8675 39.1451 42.5209</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">26.8546 39.1368 42.5200 49.8158 53.5069 88.7860 112.2296 137.6644 160.5058 177.8016 184.6189 207.5817 223.0567 242.6223 262.0660 294.0199 304.8484 327.1852 378.9144 384.1297 418.2523 437.4797 478.1609 504.6822 508.7001 551.4773 583.0665 598.2415 602.5707 633.9974 664.4541 695.1692 718.7470 722.5117 734.4273 748.2128 754.2646 784.5364 815.4606 835.7703 887.9802 892.2136 929.3404 945.3181 964.7524 980.4771 996.4414 1027.3931 1096.4388 1111.9556 1119.5014 1131.8889 1158.5563 1186.2260 1199.3812 1217.4042 1247.2825 1259.3866 1267.2058 1298.5530 1320.3185 1365.1182 1372.3252 1383.5217 1394.0633 1428.6846 1436.2345 1451.6887 1470.0498 1472.1584 1502.5479 1538.7433 1563.7002 1591.6161 1617.6322 2970.1183 3062.8858 3135.2107 3136.1573 3163.0455 3170.4484 3173.5893 3184.4573 3201.5037</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">8.4135 10.8062 13.3253 6.4803 5.4909 7.8483 4.4912 6.3300 7.8598 5.0393 6.0139 6.7362 7.9251 1.3055 5.7324 11.4325 7.0629 6.9471 7.9665 8.9769 3.0567 4.1042 4.4799 4.0567 7.9792 5.8967 3.9735 6.9661 7.9139 7.3425 7.4355 7.5927 5.6418 7.2406 5.0483 5.0799 10.4925 6.2334 1.2793 1.6114 1.4706 8.7446 1.5401 1.3424 1.3415 8.6061 3.7897 3.9294 3.4501 1.2589 1.4370 2.4728 1.3231 1.3893 8.5936 9.0018 2.7705 1.2337 4.2848 1.9304 2.1747 5.8459 10.6318 12.5868 9.8167 3.9239 1.2290 2.5162 1.0507 1.0854 2.7334 9.7800 6.9422 7.6904 6.3458 1.0326 1.1045 1.1001 1.0896 1.0896 1.0921 1.0955 1.0921 1.0946</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0036 0.0098 0.0142 0.0095 0.0093 0.0365 0.0333 0.0707 0.1193 0.0939 0.1208 0.1710 0.2323 0.0453 0.2320 0.5823 0.3867 0.4382 0.6739 0.7804 0.3151 0.4628 0.6035 0.6088 1.2166 1.0566 0.7959 1.4689 1.6930 1.7389 1.9342 2.1619 1.7172 2.2270 1.6043 1.6756 3.5170 2.2605 0.5012 0.6632 0.6832 4.1014 0.7837 0.7068 0.7357 4.8745 2.2170 2.4437 2.4437 0.9171 1.0611 1.8666 1.0463 1.1518 7.2835 7.8605 2.5395 1.1528 4.0539 1.9179 2.2336 6.4187 11.7970 14.1951 11.2404 4.7189 1.4937 3.1242 1.3378 1.3860 3.6359 13.6434 10.0013 11.4782 9.7836 5.3670 6.1047 6.3711 6.3144 6.4231 6.4680 6.5010 6.5252 6.6102</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.3112 0.4802 0.7056 2.0578 1.3931 2.6767 5.9583 2.1084 1.4131 2.5717 2.2212 4.6466 5.4892 0.1852 0.7875 0.9984 1.6662 1.5987 0.4628 0.8746 9.3527 2.4032 3.4437 4.8194 29.0357 37.3720 11.4224 7.9668 2.7020 1.1466 3.7249 24.5478 4.0843 4.6761 11.9478 5.2011 17.3857 1.1963 21.4348 69.5628 8.2063 57.5715 22.4113 2.3820 3.1140 52.8571 6.5531 52.6574 4.2239 0.1374 9.5499 4.9501 8.9428 395.4113 318.4529 229.6215 193.0470 0.9004 127.9014 4.5755 0.6938 11.6982 105.4914 75.8406 49.5463 1.4000 33.4988 119.7993 15.7875 43.9388 40.1339 68.5624 47.9594 352.0588 193.5602 75.8648 39.0726 23.7373 4.4581 9.7129 0.3738 4.2302 16.0713 2.4796</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                             dictRef="g:irspectrum">000266821</scalar>
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            </propertyList>
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                         dictRef="cc:polarizability"
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