<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294210</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-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="1.5594"
                        y3="-2.55401"
                        z3="1.21403"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.50824"
                        y3="2.28221"
                        z3="-0.52541"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.70617"
                        y3="-0.23808"
                        z3="-1.02365"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.42136"
                        y3="0.28851"
                        z3="-0.94704"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17295"
                        y3="0.01277"
                        z3="-0.24234"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29458"
                        y3="-0.39657"
                        z3="-0.39559"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12083"
                        y3="-0.77994"
                        z3="-0.49572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.56308"
                        y3="-0.49999"
                        z3="-0.35642"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.17874"
                        y3="-1.18298"
                        z3="0.3625"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.81639"
                        y3="0.71709"
                        z3="-1.07271"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.04719"
                        y3="1.45764"
                        z3="0.17531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.53771"
                        y3="-0.88945"
                        z3="0.46195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17821"
                        y3="1.02122"
                        z3="-0.98722"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8595"
                        y3="-1.85357"
                        z3="0.20609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.03664"
                        y3="0.22316"
                        z3="-0.22458"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.63247"
                        y3="1.78013"
                        z3="1.51578"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.27475"
                        y3="-1.82776"
                        z3="-0.79332"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.14323"
                        y3="1.35621"
                        z3="-1.6585"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.19758"
                        y3="-1.51518"
                        z3="1.06222"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.56887"
                        y3="1.89049"
                        z3="-1.51676"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.65149"
                        y3="-2.64257"
                        z3="-0.53247"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.92473"
                        y3="-1.9508"
                        z3="0.47586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.26803"
                        y3="-2.07182"
                        z3="1.10503"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.09705"
                        y3="0.46624"
                        z3="-0.16092"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.32267"
                        y3="2.77934"
                        z3="1.85652"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.73297"
                        y3="1.78337"
                        z3="1.47173"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.34035"
                        y3="1.05471"
                        z3="2.28569"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.21024"
                        y3="0.49331"
                        z3="-1.51736"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C12H12ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">225.5868999999999</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/C12H12ClNO2/c1-8(14-16)11(9(2)15)7-10-5-3-4-6-12(10)13/h3-7,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,13,15,10,12,7,8,11,6,5,9,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28ClO1ON2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s3;;;s5s6;s4s5;s1s6;s6;s2s5;s9;s10;s8;s12s13;s11;s7;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4680.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=000294210.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">000294210</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 11 12 12 13 13 14 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 11 4 28 8 7 8 11 7 9 10 17 14 12 13 18 16 15 19 15 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7287 1.2089 1.3906 1.0163 1.3066 1.3415 1.4861 1.5093 1.4698 1.4053 1.4039 1.1001 1.4955 1.3939 1.398 1.0976 1.4978 1.3993 1.0896 1.3984 1.0903 1.1006 1.1032 1.098 1.0898 1.1002 1.1014 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">4 3 7 7 8 7 7 9 5 5 6 4 4 5 1 1 6 6 6 13 2 2 5 9 9 15 10 10 15 8 8 8 21 21 22 12 12 13 11 11 11 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">28 8 8 11 11 9 10 10 6 17 17 5 14 14 6 12 12 13 18 18 5 16 16 15 19 19 15 20 20 21 22 23 22 23 23 13 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">102.2688 113.7827 121.0157 123.5477 115.4363 119.7796 122.1382 118.0489 126.0343 120.2793 113.6781 116.1641 125.8766 117.9592 118.9553 118.7617 122.2805 120.3407 119.4283 120.2249 121.987 123.1007 114.9117 118.6888 120.5849 120.7263 120.4772 119.5246 119.9976 111.0389 111.2936 112.4014 106.4649 107.7644 107.6041 120.1629 119.7118 120.1253 111.2645 110.8105 112.4284 106.9219 107.9456 107.2164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">28 3 3 8 8 11 11 7 7 11 11 7 7 8 8 9 9 10 10 7 7 10 10 7 7 9 9 4 4 4 5 5 5 1 1 6 6 6 6 18 18 2 2 2 5 5 5 9 9 19 19 10 10 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 8 8 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">8 5 14 6 17 6 17 4 14 4 14 2 16 2 16 5 17 5 17 1 12 1 12 13 18 13 18 21 22 23 21 22 23 15 19 15 19 15 20 15 20 25 26 27 25 26 27 13 24 13 24 12 24 12 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-178.988 -179.8403 0.1125 -178.8935 -0.0088 0.8881 179.7727 -136.6353 43.408 43.5663 -136.3904 60.4313 -119.3041 -119.776 60.4886 127.7885 -51.1597 -54.3515 126.7003 -2.441 178.1397 179.6122 0.1929 -177.816 3.073 0.0795 -179.0316 93.2634 -25.1505 -145.9309 -86.7846 154.8015 34.0211 -179.8015 0.2392 -0.3812 179.6596 -0.1563 -179.8706 178.9477 -0.7666 -12.0247 106.7943 -133.2437 167.7073 -73.4737 46.4883 0.2974 -179.8146 -179.7434 0.1446 -0.0357 -179.9233 179.6772 -0.2103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 39152 LenC2= 7012 LenP2D= 23079.</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= 192 RedAO= T EigKep= 7.10D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 21 out of a maximum of 137</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="78">0.00068 0.00099 0.00215 0.00954 0.01083 0.01502 0.01759 0.01838 0.02048 0.02065 0.02095 0.02108 0.02115 0.02129 0.02139 0.02144 0.02152 0.02319 0.02899 0.03444 0.03997 0.07105 0.07288 0.07468 0.07522 0.14462 0.15565 0.15902 0.15972 0.15986 0.16001 0.16002 0.16029 0.16040 0.16098 0.16223 0.16747 0.19788 0.21151 0.22084 0.22806 0.24091 0.24297 0.24810 0.25003 0.25547 0.26796 0.28621 0.29827 0.32219 0.32845 0.33114 0.33487 0.33527 0.33674 0.33721 0.33850 0.33887 0.34003 0.34754 0.34803 0.34862 0.35136 0.35346 0.36925 0.37912 0.41441 0.42105 0.44854 0.45248 0.45825 0.46094 0.47619 0.49808 0.51906 0.69404 0.71245 0.94504</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.35524406D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00144019 0.00000188 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000181 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">3.47027 2.37946 2.75304 1.87400 2.51349 2.60105 2.79422 2.89017 2.78312 2.69437 2.70267 2.07306 2.85818 2.65468 2.66283 2.06495 2.87063 2.67140 2.06658 2.67150 2.06909 2.08804 2.07741 2.08879 2.06919 2.08091 2.08513 2.09309 1.78388 1.95396 2.10681 2.15513 2.02023 2.10053 2.15648 2.02432 2.25964 2.03537 1.98735 1.97572 2.18058 2.12680 2.09025 2.03926 2.15353 2.12092 2.07090 2.09066 2.12129 2.13559 2.02526 2.07624 2.09531 2.11164 2.10311 2.08377 2.09621 1.93030 1.92627 1.93307 1.89630 1.87914 1.89757 2.08800 2.08783 2.10732 1.92242 1.92575 1.90814 1.92132 1.91006 1.87548 -3.10913 3.13483 0.00726 3.12500 -0.06329 -0.06732 3.02758 3.13492 -0.02021 0.04030 -3.11483 1.39590 -1.69771 -1.79411 1.39546 2.60409 -0.49185 -0.60562 2.58163 -0.05803 3.10244 -3.13649 0.02399 -3.09757 0.00356 -0.02137 3.07976 2.08975 -0.00920 -2.11153 -1.03667 -3.13561 1.04524 -3.13451 0.00579 -0.01128 3.12901 0.00667 3.13384 -3.09401 0.03316 0.12101 2.24578 -1.97840 -3.06900 -0.94423 1.11478 -0.00498 -3.13666 3.13793 0.00625 0.00714 3.13871 -3.11992 0.01165</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">-0.00002 0.00002 0.00007 -0.00001 0.00000 -0.00006 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">0.00003 -0.00001 0.00020 -0.00001 -0.00005 -0.00012 0.00010 -0.00001 0.00011 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00002 0.00001 -0.00013 0.00002 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00005 0.00000 0.00002 0.00000 0.00004 -0.00009 -0.00009 0.00010 0.00021 -0.00031 0.00008 -0.00008 0.00001 -0.00029 0.00019 0.00011 -0.00009 0.00008 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00004 -0.00018 0.00006 0.00012 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00012 0.00005 0.00021 -0.00015 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00009 0.00021 -0.00007 -0.00001 -0.00021 -0.00002 -0.00036 -0.00005 0.00004 0.00009 0.00031 0.00022 0.00045 0.00056 0.00047 0.00042 0.00033 -0.00011 -0.00005 0.00003 0.00009 -0.00053 -0.00075 -0.00030 -0.00052 0.00019 0.00016 -0.00001 -0.00004 -0.00019 -0.00031 0.00003 -0.00009 -0.00330 -0.00307 -0.00317 -0.00320 -0.00297 -0.00307 0.00002 0.00003 0.00005 0.00006 -0.00002 0.00005 0.00010 0.00017 0.00215 0.00234 0.00240 0.00208 0.00227 0.00233 -0.00003 -0.00009 -0.00004 -0.00010 0.00002 0.00008 -0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">-0.00006 0.00004 0.00007 -0.00001 0.00002 -0.00001 -0.00003 0.00011 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00008 0.00002 0.00005 -0.00010 0.00005 -0.00004 -0.00002 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00006 -0.00006 -0.00005 0.00008 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00006 -0.00006 0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00016 -0.00012 0.00002 -0.00005 -0.00002 0.00025 -0.00001 -0.00010 -0.00015 -0.00016 -0.00010 -0.00011 -0.00023 -0.00015 -0.00027 -0.00018 -0.00039 -0.00016 -0.00034 -0.00012 -0.00031 -0.00030 -0.00053 -0.00052 -0.00010 -0.00014 0.00011 0.00007 0.00011 0.00018 -0.00011 -0.00003 0.00023 0.00018 0.00010 0.00013 0.00008 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00007 0.00002 0.00000 -0.00005 0.00107 0.00121 0.00121 0.00084 0.00098 0.00098 -0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00006 0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">-0.00003 0.00003 0.00028 -0.00002 -0.00004 -0.00013 0.00007 0.00010 0.00011 -0.00005 -0.00001 0.00001 -0.00008 0.00003 0.00003 0.00002 -0.00019 0.00002 0.00000 0.00002 0.00001 0.00006 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00006 -0.00017 -0.00007 0.00015 0.00011 -0.00025 0.00003 -0.00009 0.00006 -0.00031 0.00020 0.00011 -0.00009 0.00015 -0.00006 -0.00007 0.00008 -0.00001 -0.00005 0.00002 0.00003 -0.00020 0.00008 0.00011 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00014 0.00011 0.00015 -0.00013 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00009 0.00037 -0.00019 0.00002 -0.00026 -0.00005 -0.00012 -0.00006 -0.00005 -0.00006 0.00015 0.00012 0.00033 0.00032 0.00032 0.00015 0.00015 -0.00050 -0.00021 -0.00032 -0.00002 -0.00083 -0.00104 -0.00083 -0.00104 0.00010 0.00002 0.00010 0.00002 -0.00008 -0.00013 -0.00008 -0.00013 -0.00307 -0.00289 -0.00307 -0.00307 -0.00289 -0.00306 -0.00002 -0.00001 0.00005 0.00006 0.00006 0.00007 0.00011 0.00012 0.00322 0.00355 0.00361 0.00292 0.00325 0.00330 -0.00008 -0.00007 -0.00008 -0.00008 0.00002 0.00002 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">3.47023 2.37949 2.75332 1.87398 2.51345 2.60091 2.79429 2.89027 2.78323 2.69432 2.70266 2.07307 2.85810 2.65471 2.66286 2.06497 2.87044 2.67142 2.06658 2.67152 2.06910 2.08809 2.07743 2.08875 2.06920 2.08093 2.08512 2.09315 1.78371 1.95389 2.10696 2.15523 2.01997 2.10057 2.15639 2.02437 2.25933 2.03557 1.98746 1.97563 2.18072 2.12674 2.09018 2.03933 2.15352 2.12087 2.07092 2.09068 2.12109 2.13567 2.02537 2.07622 2.09532 2.11164 2.10313 2.08376 2.09620 1.93016 1.92638 1.93322 1.89617 1.87913 1.89757 2.08799 2.08785 2.10729 1.92252 1.92613 1.90795 1.92134 1.90979 1.87543 -3.10925 3.13477 0.00721 3.12494 -0.06313 -0.06720 3.02792 3.13524 -0.01989 0.04044 -3.11469 1.39540 -1.69792 -1.79443 1.39544 2.60326 -0.49289 -0.60644 2.58059 -0.05794 3.10246 -3.13639 0.02401 -3.09765 0.00343 -0.02145 3.07964 2.08668 -0.01209 -2.11460 -1.03973 -3.13850 1.04218 -3.13452 0.00578 -0.01123 3.12907 0.00673 3.13391 -3.09390 0.03328 0.12423 2.24933 -1.97479 -3.06608 -0.94098 1.11809 -0.00505 -3.13673 3.13784 0.00617 0.00717 3.13873 -3.11992 0.01165</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">0.000071 0.000016 0.005586 0.001440</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.064397e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 11 12 12 13 13 14 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 11 4 28 8 7 8 11 7 9 10 17 14 12 13 18 16 15 19 15 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8364 1.2592 1.4568 0.9917 1.3301 1.3764 1.4786 1.5294 1.4728 1.4258 1.4302 1.097 1.5125 1.4048 1.4091 1.0927 1.5191 1.4136 1.0936 1.4137 1.0949 1.1049 1.0993 1.1053 1.095 1.1012 1.1034 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">4 3 7 7 8 7 7 9 5 5 6 4 4 5 1 1 6 6 6 13 2 2 5 9 9 15 10 10 15 8 8 8 21 21 22 12 12 13 11 11 11 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">28 8 8 11 11 9 10 10 6 17 17 5 14 14 6 12 12 13 18 18 5 16 16 15 19 19 15 20 20 21 22 23 22 23 23 13 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">102.2089 111.9535 120.7112 123.4796 115.7505 120.3517 123.5572 115.9848 129.468 116.6181 113.8667 113.2006 124.9379 121.8565 119.7627 116.8407 123.3883 121.52 118.6536 119.7859 121.541 122.3604 116.0388 118.9597 120.0522 120.988 120.4995 119.3911 120.1042 110.5981 110.3672 110.7565 108.6499 107.6666 108.7225 119.6334 119.6237 120.7404 110.1467 110.3374 109.3284 110.0836 109.4382 107.4569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">28 3 3 8 8 11 11 7 7 11 11 7 7 8 8 9 9 10 10 7 7 10 10 7 7 9 9 4 4 4 5 5 5 1 1 6 6 6 6 18 18 2 2 2 5 5 5 9 9 19 19 10 10 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 8 8 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">8 5 14 6 17 6 17 4 14 4 14 2 16 2 16 5 17 5 17 1 12 1 12 13 18 13 18 21 22 23 21 22 23 15 19 15 19 15 20 15 20 25 26 27 25 26 27 13 24 13 24 12 24 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-178.1401 179.6125 0.4162 179.0494 -3.626 -3.857 173.4676 179.6175 -1.1582 2.3088 -178.4669 79.9792 -97.2717 -102.795 79.9541 149.2036 -28.1809 -34.6992 147.9162 -3.3251 177.7566 -179.7074 1.3744 -177.4779 0.2038 -1.2243 176.4573 119.7337 -0.5269 -120.9816 -59.3965 -179.6572 59.8881 -179.594 0.3316 -0.6464 179.2792 0.3823 179.556 -177.2736 1.9001 6.9331 128.6734 -113.354 -175.8406 -54.1003 63.8723 -0.2851 -179.7173 179.7901 0.3579 0.4093 179.835 -178.7584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.559402"
                                 y3="-2.554005"
                                 z3="1.214033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.508243"
                                 y3="2.282207"
                                 z3="-0.525412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.706166"
                                 y3="-0.238084"
                                 z3="-1.02365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.421356"
                                 y3="0.28851"
                                 z3="-0.947039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.17295"
                                 y3="0.012772"
                                 z3="-0.242343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.294575"
                                 y3="-0.396574"
                                 z3="-0.395588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.120831"
                                 y3="-0.779941"
                                 z3="-0.49572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.563081"
                                 y3="-0.499989"
                                 z3="-0.356419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.178743"
                                 y3="-1.182978"
                                 z3="0.362499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.816393"
                                 y3="0.717094"
                                 z3="-1.072711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.047194"
                                 y3="1.457643"
                                 z3="0.175313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.53771"
                                 y3="-0.889453"
                                 z3="0.461954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.178211"
                                 y3="1.021224"
                                 z3="-0.987218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.859496"
                                 y3="-1.853571"
                                 z3="0.206088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.036644"
                                 y3="0.223156"
                                 z3="-0.22458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.63247"
                                 y3="1.780132"
                                 z3="1.515784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.274747"
                                 y3="-1.827756"
                                 z3="-0.793321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.143226"
                                 y3="1.35621"
                                 z3="-1.6585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.197582"
                                 y3="-1.515179"
                                 z3="1.062216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.568866"
                                 y3="1.890491"
                                 z3="-1.516761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.651486"
                                 y3="-2.642567"
                                 z3="-0.532465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.924728"
                                 y3="-1.950796"
                                 z3="0.475856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.268029"
                                 y3="-2.07182"
                                 z3="1.105028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.097053"
                                 y3="0.466244"
                                 z3="-0.160921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.322671"
                                 y3="2.779341"
                                 z3="1.856516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.732973"
                                 y3="1.783372"
                                 z3="1.47173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.340348"
                                 y3="1.054706"
                                 z3="2.285693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.210238"
                                 y3="0.493309"
                                 z3="-1.517361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H12ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">225.5868999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12ClNO2/c1-8(14-16)11(9(2)15)7-10-5-3-4-6-12(10)13/h3-7,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,13,15,10,12,7,8,11,6,5,9,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28ClO1ON2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s3;;;s5s6;s4s5;s1s6;s6;s2s5;s9;s10;s8;s12s13;s11;s7;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.539835 0.000000 7.044718 4.921653 0.000000 6.128464 3.555112 1.390650 0.000000 4.021831 2.381659 3.627256 2.372332 0.000000 2.704722 3.231544 6.035601 4.797233 2.505939 0.000000 2.982238 3.086701 4.647324 3.498391 1.341472 1.469820 0.000000 4.866227 3.462879 2.259780 1.306598 1.486069 3.859241 2.462187 0.000000 1.728701 4.473901 7.086339 5.936436 3.609640 1.405304 2.487372 4.844400 0.000000 3.999416 2.855354 6.592310 5.256757 3.181470 1.403939 2.515327 4.601539 2.408609 0.000000 4.895570 1.208879 4.207265 2.874577 1.509272 3.041041 2.513009 2.532385 4.173079 3.210313 0.000000 2.692593 5.234888 8.401952 7.197323 4.847717 2.451523 3.783392 6.167744 1.393858 2.810538 5.158718 0.000000 4.499812 3.923428 7.984396 6.640239 4.528180 2.430692 3.790705 5.972808 2.771133 1.397982 4.404088 2.424876 0.000000 4.586199 4.813330 2.744493 2.496778 2.555145 4.443103 3.024153 1.495480 5.085077 5.487038 3.774854 6.474507 6.792815 0.000000 3.989857 4.998619 8.791358 7.493196 5.213871 2.816425 4.285361 6.640534 2.402846 2.427512 5.246835 1.399344 1.398369 7.214916 0.000000 5.391089 2.383788 4.468728 3.389771 2.534902 4.118129 3.589593 3.093563 4.963409 4.441285 1.497802 5.913375 5.475729 4.052739 6.131223 0.000000 2.814429 4.125299 4.713553 3.795176 2.120823 2.160844 1.100079 2.681477 2.787700 3.305630 3.511235 4.122009 4.480759 2.771356 4.808097 4.493577 0.000000 4.869746 2.206515 6.095916 4.741473 3.029026 2.165665 2.740992 4.344836 3.406495 1.097621 2.858513 3.908053 2.168870 5.459044 3.422252 4.237957 3.591215 0.000000 2.839402 6.251839 9.233555 8.083231 5.734032 3.435683 4.649347 6.982099 2.162330 3.900130 6.093599 1.089623 3.416524 7.116868 2.168768 6.712250 4.852056 4.997626 0.000000 5.590056 4.214147 8.558630 7.194034 5.256880 3.414688 4.667718 6.682931 3.861382 2.155273 4.935431 3.412385 1.090253 7.636102 2.160684 6.021827 5.396488 2.487825 4.317985 0.000000 4.559570 5.370935 3.200705 3.058723 3.053042 4.542534 3.142442 2.151615 5.124692 5.616149 4.459420 6.509103 6.900401 1.100565 7.282736 4.979356 2.526035 5.626545 7.122060 7.759525 0.000000 5.566368 5.531114 2.406771 2.700464 3.455965 5.515083 4.096888 2.156758 6.152622 6.517374 4.470792 7.537548 7.837425 1.103153 8.282519 4.500636 3.866304 6.416847 8.155090 8.653321 1.765334 0.000000 3.859224 4.971190 3.719996 3.333512 2.712956 4.213128 2.973517 2.166457 4.595125 5.403988 3.848625 5.959710 6.603480 1.097979 6.839859 3.925581 2.763416 5.570021 6.489669 7.526156 1.776000 1.776276 0.000000 4.850503 5.903382 9.866280 8.556452 6.286907 3.906195 5.375070 7.723307 3.392703 3.414237 6.232792 2.158110 2.161648 8.295957 1.089776 7.058620 5.875253 4.320594 2.496227 2.490409 8.357189 9.361629 7.892327 0.000000 6.096204 2.565934 5.371057 4.297515 3.475849 4.691310 4.432372 4.146047 5.494721 4.763083 2.156204 6.247252 5.606758 5.152632 6.291844 1.100224 5.417114 4.523415 7.038964 6.008010 6.072073 5.572353 4.999220 7.115710 0.000000 6.107678 3.030979 3.769177 2.925564 2.916632 4.945724 4.155083 2.929971 5.844192 5.320513 2.151429 6.890944 6.447433 3.852948 7.151186 1.101389 4.920729 5.000573 7.686399 6.975366 4.859257 4.044262 3.900404 8.106151 1.768888 0.000000 4.751821 3.178281 4.894056 3.920230 2.739455 4.029677 3.548156 3.300441 4.592375 4.621458 2.168410 5.558887 5.579466 3.884668 5.992077 1.097423 4.350221 4.670728 6.226546 6.265587 4.830210 4.357473 3.468390 6.911754 1.777321 1.769998 0.000000 7.910415 5.127658 1.016255 1.888732 4.261019 6.660545 5.344809 3.056447 7.806462 7.044241 4.596305 9.075038 8.421747 3.742207 9.340722 4.863775 5.501877 6.413347 9.959685 8.889589 4.165447 3.405745 4.702489 10.396197 5.632243 4.090937 5.454763 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7801262 0.2954289 0.2409806</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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>
                     </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="192">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">0.74381 1.22405 0.97443 1.00953 1.08746 0.92251 1.80110 1.79040 1.79755 0.22706 0.22799 0.22769 0.90667 0.76997 0.85796 0.89899 0.69362 0.85118 1.13246 0.85918 0.97514 0.85694 0.98812 1.21591 1.19806 0.31143 0.30810 0.33125 1.13246 0.85927 0.96028 0.93809 0.94771 1.17915 1.27061 0.23253 0.40745 0.48266 1.16007 0.82990 0.91989 0.78287 0.77982 1.09629 0.93600 -0.01358 0.27643 0.27862 1.17434 0.81386 0.75725 0.39925 0.91109 0.90450 0.79923 -0.07505 -0.14124 0.19756 1.17429 0.81385 0.75405 0.37114 0.90796 0.88439 0.83838 -0.13768 -0.10206 0.01301 1.17435 0.81390 0.74906 0.57093 0.91658 0.94241 0.76608 0.01632 0.18860 0.24642 1.17437 0.81393 0.76723 0.37742 0.88773 0.88014 0.80501 0.01155 0.09455 0.17099 1.17436 0.81376 0.74443 0.70504 0.94502 0.80879 0.84477 0.10995 0.07218 0.16818 1.17439 0.81394 0.75766 0.54885 0.93800 0.86278 0.81585 0.08640 0.14487 0.21613 1.17457 0.81372 0.79465 0.35050 0.71855 0.89519 0.87292 0.11382 0.10577 0.03918 1.17435 0.81405 0.75235 0.50581 0.90622 0.88615 0.84122 0.03951 0.12940 0.19375 1.17437 0.81412 0.75460 0.51417 0.91869 0.88434 0.82286 0.00525 0.18288 0.18333 1.17414 0.81431 0.72478 0.70512 0.95449 0.87784 0.92108 0.24173 0.15371 0.21310 1.17439 0.81413 0.75660 0.52340 0.94196 0.86372 0.81222 0.14583 0.06030 0.13125 1.17417 0.81422 0.72940 0.70279 0.92934 0.94100 0.88524 0.21204 0.23956 0.15587 0.51182 0.23430 0.50639 0.19586 0.51440 0.23108 0.51754 0.24415 0.50637 0.24928 0.50451 0.23228 0.50893 0.24404 0.51790 0.24569 0.50641 0.23929 0.50300 0.23703 0.50789 0.24466 0.47033 0.14668</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8328 -0.7871 0.9046</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4599</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1560 -103.6879 -98.9520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0213 0.5032 1.7589</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4426 -9.0892 -4.3534 0.0213 0.5032 1.7589</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.4420 51.8216 7.4833 -10.9130 54.2814 -15.9790 -17.9872 28.1836 5.0847 -4.7333</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3309.7376 -1383.3752 -543.9819 -21.3601 98.6735 155.3730 144.7044 -75.0466 114.9784 -859.9112 -706.9886 -301.6682 -38.2827 -50.5766 36.7042</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="1.658329"
                                 y3="-2.766656"
                                 z3="1.33748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.943022"
                                 y3="2.254868"
                                 z3="-1.134516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.914111"
                                 y3="-0.292579"
                                 z3="-0.386892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.595706"
                                 y3="0.322885"
                                 z3="-0.31332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.271317"
                                 y3="0.0113"
                                 z3="-0.241226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.270612"
                                 y3="-0.406706"
                                 z3="-0.174155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.151195"
                                 y3="-0.788261"
                                 z3="-0.217867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.623102"
                                 y3="-0.584369"
                                 z3="-0.306231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2225"
                                 y3="-1.247139"
                                 z3="0.474295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.798803"
                                 y3="0.751295"
                                 z3="-0.826453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.221504"
                                 y3="1.536452"
                                 z3="-0.138624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.59884"
                                 y3="-0.968711"
                                 z3="0.514587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.176134"
                                 y3="1.047708"
                                 z3="-0.800161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.833677"
                                 y3="-2.080522"
                                 z3="-0.375455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.080965"
                                 y3="0.194516"
                                 z3="-0.12794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.462793"
                                 y3="2.120095"
                                 z3="1.242938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.321166"
                                 y3="-1.87161"
                                 z3="-0.187744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.115774"
                                 y3="1.394291"
                                 z3="-1.38688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.279489"
                                 y3="-1.645915"
                                 z3="1.038077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.543767"
                                 y3="1.939842"
                                 z3="-1.317641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.340345"
                                 y3="-2.501539"
                                 z3="-1.270029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.906846"
                                 y3="-2.314051"
                                 z3="-0.423155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.401317"
                                 y3="-2.578423"
                                 z3="0.511638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.152347"
                                 y3="0.419624"
                                 z3="-0.107297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.479181"
                                 y3="3.219987"
                                 z3="1.192446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.414704"
                                 y3="1.745561"
                                 z3="1.656563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.653137"
                                 y3="1.794438"
                                 z3="1.925008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.513039"
                                 y3="0.497317"
                                 z3="-0.414745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H12ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">225.5868999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12ClNO2/c1-8(14-16)11(9(2)15)7-10-5-3-4-6-12(10)13/h3-7,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,13,15,10,12,7,8,11,6,5,9,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28ClO1ON2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s3;;;s5s6;s4s5;s1s6;s6;s2s5;s9;s10;s8;s12s13;s11;s7;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.171993 0.000000 7.231285 4.776817 0.000000 6.314688 3.382847 1.456847 0.000000 4.334995 2.437077 3.658348 2.346288 0.000000 2.829263 3.592554 6.189433 4.922674 2.576942 0.000000 3.099601 3.275343 4.791622 3.620554 1.376415 1.472763 0.000000 5.078859 3.401469 2.310925 1.330083 1.478637 3.900001 2.481875 0.000000 1.836386 4.987269 7.251486 6.077568 3.781851 1.425800 2.514774 4.952610 0.000000 4.132592 3.142171 6.807797 5.435767 3.211810 1.430191 2.557949 4.648427 2.421818 0.000000 5.384150 1.259156 4.128237 2.672096 1.529411 3.160343 2.560495 2.547636 4.470483 3.195596 0.000000 2.770441 5.808572 8.587209 7.356299 5.024948 2.492160 3.825155 6.287608 1.404797 2.827886 5.471585 0.000000 4.628458 4.305401 8.210922 6.827899 4.600693 2.477544 3.844603 6.044732 2.792844 1.409111 4.473894 2.444011 0.000000 4.856237 4.790235 2.743188 2.522086 2.614327 4.437044 2.981690 1.512484 5.194375 5.448161 3.967076 6.588290 6.788522 0.000000 4.096970 5.522561 9.011976 7.679981 5.356615 2.874315 4.345701 6.751515 2.427950 2.450752 5.469651 1.413642 1.413696 7.283497 0.000000 5.799196 2.437338 4.515412 3.193935 2.585812 3.983011 3.508957 3.325713 5.050788 4.098048 1.519070 5.974223 5.181112 4.705709 6.026642 0.000000 2.654396 4.279124 4.860879 3.943880 2.109739 2.163303 1.097014 2.640064 2.701573 3.432469 3.525324 4.083495 4.596583 2.528160 4.863250 4.391341 0.000000 5.002997 2.245645 6.340743 4.949595 2.987205 2.176756 2.781247 4.366015 3.415547 1.092726 2.653531 3.919817 2.170125 5.356815 3.437549 3.753898 3.764150 0.000000 2.866389 6.871018 9.401295 8.229286 5.932489 3.472533 4.684435 7.111948 2.169810 3.921338 6.463205 1.093586 3.442690 7.265266 2.187737 6.870124 4.766508 5.013218 0.000000 5.723257 4.501561 8.796914 7.388862 5.297450 3.461370 4.722795 6.739797 3.887624 2.167674 4.925507 3.437989 1.094916 7.597554 2.179479 5.626251 5.544505 2.489492 4.352969 0.000000 4.781086 4.959263 3.504812 3.235521 2.918153 4.316049 2.972329 2.164347 5.043386 5.283014 4.340191 6.388140 6.576434 1.104941 7.057358 5.333348 2.375971 5.209214 7.062695 7.372307 0.000000 5.854559 5.492296 2.258815 2.657500 3.519427 5.523227 4.058952 2.157191 6.285906 6.489486 4.703020 7.682748 7.849342 1.099320 8.377660 5.330189 3.620536 6.317221 8.342523 8.625970 1.790607 0.000000 4.147068 5.310099 3.513769 3.244181 2.924102 4.320848 2.966463 2.166645 4.811798 5.524357 4.329781 6.212331 6.780679 1.105339 7.079423 4.846824 2.305591 5.635314 6.766083 7.687978 1.784366 1.791745 0.000000 4.944484 6.448009 10.095494 8.751013 6.438022 3.969277 5.440476 7.842524 3.420577 3.445787 6.471033 2.174304 2.186314 8.372528 1.094971 6.962386 5.934271 4.345253 2.517978 2.522603 8.125613 9.467932 8.150412 0.000000 6.760540 2.575592 5.160540 3.891042 3.520553 4.752038 4.451807 4.245905 5.845802 4.573355 2.161581 6.617476 5.510104 5.691078 6.466229 1.101173 5.400952 4.088996 7.540764 5.759281 6.288183 6.255342 5.910618 7.314953 0.000000 6.086996 3.196149 3.817953 2.701705 2.813645 4.643849 3.880363 3.053615 5.644261 4.990749 2.165676 6.695827 6.146541 4.352419 6.912590 1.103402 4.568183 4.674422 7.529731 6.662358 5.158327 4.799185 4.473017 7.882232 1.806804 0.000000 5.147003 3.107526 5.277919 3.979232 2.873029 3.598934 3.393258 3.810237 4.430017 3.830234 2.155963 5.263420 4.758936 5.006216 5.402413 1.107616 4.244271 3.775946 6.078937 5.305650 5.613408 5.742837 4.916876 6.302700 1.803105 1.782574 0.000000 8.071699 4.948950 0.991678 1.927921 4.272999 6.847850 5.517321 3.087645 7.979479 7.327826 4.424174 9.275733 8.715114 3.718303 9.603064 4.667527 5.711294 6.759495 10.129054 9.215304 4.448666 3.237856 4.472267 10.670099 5.125232 3.930408 5.547577 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7345668 0.2848797 0.2229746</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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 39152 LenC2= 6979 LenP2D= 22854.</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= 192 RedAO= T EigKep= 7.76D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28.</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">-1128.37258360048</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.36694237495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005641225538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.57921210711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212269732164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.65130238068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072090273576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.68864203274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037339652051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69209639351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003454360774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69248774252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000391349014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69256818659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080444065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69258736014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019173557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267578918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088429038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267475782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001031359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267611788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001360054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267614521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267618455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267618710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267618727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267618723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.69267618725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1128.69267619</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.125093568316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.962795375990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.554285546987e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 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">-3.27644123e-01 -3.09649566e-01 3.55883666e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015044650 -0.037692079 0.024027808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032282192 0.055794353 -0.042188123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044525879 0.001724750 -0.013435869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029069483 0.027152581 -0.001339914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023700076 0.011440017 -0.005306335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007168442 -0.000201550 -0.000325638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017020469 -0.015428459 -0.005290982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011091309 -0.009305958 0.007637937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012511904 0.019679344 -0.014717486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002645759 0.011750529 -0.009311208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027235678 -0.046393105 0.031558494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006739194 -0.002928359 0.003101259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003595920 0.008998862 -0.005612602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011813137 -0.010806490 0.004091871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010717553 0.002512982 0.000772408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006530612 0.010077448 0.015930116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004192542 0.000134131 0.003403363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002521828 -0.003920744 0.001584362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255369 -0.002107447 0.002004574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206344 0.002445763 -0.001708133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001088724 -0.003680599 -0.002683763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197012 0.000619579 -0.001921941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004151493 0.001410325 0.000713432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003813661 0.000471387 0.000494107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001819530 0.002219855 -0.002210694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003020905 -0.002156951 -0.001407927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001152018 -0.005386840 0.001671155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007037701 -0.016423327 0.010469727</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055794353</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015428956</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71691672946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71693154347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014814008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71693131398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71693160961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71693162278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71693162530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71693162536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71693162537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71693162540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1128.71693163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.124171401132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.912250442002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.529456155622e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-100.710665 -18.813681 -18.763816 -14.060022 -10.002664 -9.975964 -9.963039 -9.942504 -9.937070 -9.929635 -9.927278 -9.925302 -9.919289 -9.918635 -9.905342 -9.898072 -9.189686 -7.015220 -7.001920 -7.001433 -0.994778 -0.959379 -0.822946 -0.817270 -0.766341 -0.742526 -0.696576 -0.679851 -0.675515 -0.655914 -0.602212 -0.559384 -0.542804 -0.529368 -0.487633 -0.456585 -0.445949 -0.439135 -0.424022 -0.417245 -0.403904 -0.402518 -0.395683 -0.389013 -0.382319 -0.379063 -0.372627 -0.358548 -0.345429 -0.341788 -0.337682 -0.333147 -0.321895 -0.305516 -0.296583 -0.287122 -0.274763 -0.249147 -0.242174 -0.230983 -0.209645 -0.201713 -0.100163 -0.074855 -0.051594 -0.039982 -0.024140 0.013298 0.014852 0.064920 0.084081 0.096003 0.106123 0.111329 0.122258 0.125250 0.126080 0.135297 0.146948 0.151598 0.162237 0.166761 0.172174 0.179052 0.190612 0.204664 0.213062 0.220092 0.232726 0.238317 0.245293 0.249850 0.255229 0.256961 0.280127 0.284101 0.294744 0.304779 0.316134 0.323685 0.329856 0.341236 0.353086 0.358474 0.361693 0.370790 0.374409 0.387088 0.391751 0.401439 0.403463 0.413556 0.416743 0.429396 0.433674 0.436570 0.460291 0.473615 0.480749 0.495989 0.507341 0.513251 0.530281 0.539919 0.546549 0.556474 0.575426 0.592157 0.597264 0.601506 0.605935 0.630915 0.644581 0.663969 0.678503 0.692841 0.712449 0.723341 0.738260 0.785628 0.789270 0.823114 0.834881 0.860119 0.878504 0.907782 0.914987 0.916974 0.940553 0.959336 0.967348 0.992402 1.019939 1.034655 1.046609 1.079601 1.086721 1.091487 1.117250 1.124389 1.138151 1.179406 1.204968 1.227537 1.233991 1.280254 1.346789 1.383208 1.420744 1.464733 1.615425 1.734398 5.876067 5.905214 5.926450 8.835976 22.278729 22.445354 22.517017 22.543185 22.558370 22.605428 22.615967 22.622578 22.654850 22.678679 22.754585 22.768214 31.474392 41.439769 41.544865 217.742378</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">137.016860 29.118116 29.116692 22.047474 15.956314 15.955354 15.954419 15.954394 15.953260 15.953565 15.954475 15.955957 15.955272 15.954306 15.955036 15.954402 21.398137 20.479437 20.497207 20.497445 2.493318 2.642123 1.935920 1.972954 2.314519 1.690988 1.689824 1.569918 1.900750 1.525952 1.597384 1.539445 1.611698 1.708080 1.446557 1.450349 1.480769 1.609486 1.508759 1.550585 1.275499 1.332307 1.426370 1.616526 1.326132 1.574188 1.394519 1.208342 1.491783 1.481015 1.489619 1.467504 1.629668 1.770673 1.830181 1.370946 2.276846 1.526542 2.080349 1.584471 2.099900 1.964821 1.694645 2.059713 1.497282 1.651005 2.680648 1.838741 2.381089 1.985829 1.579874 1.316661 1.277337 1.384384 1.136488 1.291487 1.153896 1.193733 1.225363 1.168685 1.226443 1.215414 1.142289 1.226124 1.505794 1.381676 1.331587 1.213287 1.328170 1.655499 1.331060 1.202518 1.487552 1.451535 1.306544 1.528926 1.586898 1.632829 1.564419 1.492863 1.540947 1.786150 1.739607 1.733304 1.689196 1.914103 1.920072 1.939463 1.839753 2.292971 1.746608 2.158069 1.905617 2.012428 2.038583 2.389905 2.035172 2.558350 2.412752 2.247983 2.307747 1.946207 2.097868 2.496147 2.090032 2.082807 2.329913 2.304932 2.300665 2.995624 3.002406 2.190199 2.194951 2.462424 2.916997 2.948800 2.463584 2.386998 2.722051 2.249608 2.856517 2.718109 3.171256 2.700202 2.835259 2.827594 2.995585 3.050317 2.744363 2.677778 2.926106 2.919278 2.921401 2.902155 2.891381 2.823644 2.878923 2.809036 2.952852 2.663885 2.714031 3.159642 2.797624 2.683659 2.915422 2.728168 2.963647 3.850293 3.094624 3.025924 4.692834 5.063098 16.517864 16.578850 16.514339 34.878910 57.412286 57.413769 57.407684 57.406366 57.405975 57.399965 57.388747 57.389157 57.395389 57.396240 57.398750 57.380305 80.065076 105.851870 105.842573 561.964846</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.124171401132D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3978.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T08:19:33.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.011967 -0.176599 -0.410218 -0.046318 0.259208 0.482691 -0.384644 0.017085 -0.386493 -0.358873 0.121146 -0.242790 -0.254612 -0.780310 -0.223829 -0.783631 0.253877 0.297749 0.254516 0.238305 0.244355 0.263210 0.247028 0.236408 0.254298 0.259968 0.247444 0.382995</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="57">-9.97596 -9.96304 -9.94250 -9.93707 -9.92964 -9.92728 -9.92530 -9.91929 -9.91864 -9.90534 -9.89807 -9.18969 -7.01522 -7.00192 -7.00143 -0.99478 -0.95938 -0.82295 -0.81727 -0.76634 -0.74253 -0.69658 -0.67985 -0.67552 -0.65591 -0.60221 -0.55938 -0.54280 -0.52937 -0.48763 -0.45659 -0.44595 -0.43913 -0.42402 -0.41725 -0.40390 -0.40252 -0.39568 -0.38901 -0.38232 -0.37906 -0.37263 -0.35855 -0.34543 -0.34179 -0.33768 -0.33315 -0.32189 -0.30552 -0.29658 -0.28712 -0.27476 -0.24915 -0.24217 -0.23098 -0.20965 -0.20171</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.10016 -0.07485 -0.05159 -0.03998 -0.02414 0.01330 0.01485 0.06492 0.08408 0.09600 0.10612 0.11133 0.12226 0.12525 0.12608 0.13530 0.14695 0.15160 0.16224 0.16676 0.17217 0.17905 0.19061 0.20466 0.21306 0.22009 0.23273 0.23832 0.24529 0.24985 0.25523 0.25696 0.28013 0.28410 0.29474 0.30478 0.31613 0.32368 0.32986 0.34124 0.35309 0.35847 0.36169 0.37079 0.37441 0.38709 0.39175 0.40144 0.40346 0.41356 0.41674 0.42940 0.43367 0.43657 0.46029 0.47362 0.48075 0.49599 0.50734 0.51325 0.53028 0.53992 0.54655 0.55647 0.57543 0.59216 0.59726 0.60151 0.60594 0.63092 0.64458 0.66397 0.67850 0.69284 0.71245 0.72334 0.73826 0.78563 0.78927 0.82311 0.83488 0.86012 0.87850 0.90778 0.91499 0.91697 0.94055 0.95934 0.96735 0.99240 1.01994 1.03466 1.04661 1.07960 1.08672 1.09149 1.11725 1.12439 1.13815 1.17941 1.20497 1.22754 1.23399 1.28025 1.34679 1.38321 1.42074 1.46473 1.61542 1.73440 5.87607 5.90521 5.92645 8.83598 22.27873 22.44535 22.51702 22.54319 22.55837 22.60543 22.61597 22.62258 22.65485 22.67868 22.75459 22.76821 31.47439 41.43977 41.54486 217.74238</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">0.74383 1.22402 0.97472 1.01002 1.08775 0.93120 1.80152 1.78837 1.79762 0.22737 0.22862 0.22812 0.90772 0.73802 0.85353 0.93335 0.70541 0.88625 1.13256 0.85912 0.97684 0.88521 0.95198 1.25453 1.15553 0.34748 0.36071 0.29632 1.13251 0.85924 0.96389 0.93680 0.91548 1.13316 1.33059 0.23042 0.38335 0.54244 1.16023 0.82975 0.92617 0.84240 0.76833 1.09943 0.88569 0.01478 0.27068 0.30344 1.17438 0.81384 0.75508 0.43611 0.90717 0.89851 0.78757 -0.04252 -0.20635 0.20548 1.17435 0.81387 0.75395 0.41586 0.90640 0.87533 0.82373 -0.14987 -0.16467 0.03943 1.17435 0.81387 0.74634 0.61933 0.90565 0.94925 0.75761 0.00193 0.15368 0.27523 1.17445 0.81392 0.77384 0.37436 0.88131 0.89796 0.76586 -0.02064 0.00569 0.22174 1.17451 0.81378 0.74277 0.73951 0.93667 0.76751 0.81810 0.09798 0.05544 0.17679 1.17440 0.81396 0.75537 0.57403 0.93691 0.86365 0.80626 0.09308 0.15737 0.21168 1.17469 0.81372 0.79579 0.40852 0.64890 0.89772 0.88234 0.14562 0.09884 0.01223 1.17438 0.81406 0.75308 0.52799 0.90540 0.89094 0.82233 0.03826 0.11933 0.19994 1.17440 0.81412 0.75430 0.53033 0.91349 0.88810 0.80759 0.00596 0.16502 0.19610 1.17414 0.81430 0.72166 0.72812 0.96419 0.85509 0.92904 0.26845 0.14665 0.20134 1.17442 0.81414 0.75666 0.53855 0.94146 0.86392 0.79449 0.14128 0.04614 0.15616 1.17421 0.81425 0.72985 0.70329 0.92913 0.93388 0.87427 0.21724 0.22445 0.15777 0.51230 0.23730 0.51007 0.18963 0.51154 0.23095 0.51464 0.24788 0.50492 0.24761 0.50428 0.21156 0.50518 0.25115 0.51463 0.24765 0.50591 0.24218 0.50315 0.23363 0.50167 0.25685 0.48272 0.14087</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.067458 -0.220277 -0.427889 -0.100892 0.270731 0.511623 -0.397245 0.111513 -0.323058 -0.386722 0.121621 -0.245701 -0.249433 -0.802986 -0.227241 -0.758338 0.250394 0.300309 0.257510 0.237485 0.247475 0.284164 0.243671 0.237723 0.251905 0.263227 0.241476 0.376412</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.32529077e-02 -1.78608953e-01 5.39187748e-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">0.1354 -0.4540 1.3705</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.8142 -103.0567 -104.3121</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0827 -2.7534 4.9635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.9135 -7.3290 -8.5845 2.0827 -2.7534 4.9635</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.3703 66.2054 -4.3085 -7.2226 56.5103 -2.6991 -3.2213 24.2338 4.3552 -13.0192</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3306.0211 -1585.9733 -481.2146 -15.8186 -64.5846 209.6505 181.8513 -129.2059 157.1589 -925.2786 -797.8917 -342.8969 10.9529 -66.3694 66.1682</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">-1128.7169316</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.529E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.865E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.8312983,-5.4489645,-6.3823339,1.5484515,-2.0471035,3.6902433</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0532529 -0.178609 0.5391877</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="1.65832885"
                        y3="-2.76665607"
                        z3="1.33748049">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001414 0.000021843 -0.000002415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017870 -0.000013158 -0.000039342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000075446 -0.000033633 -0.000009872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000076104 0.000059517 0.000006931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000071057 -0.000094867 -0.000010904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000035674 0.000015087 0.000003939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000073600 0.000009878 0.000013353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032433 0.000000937 -0.000025818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000021415 -0.000024121 0.000030878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020436 -0.000000448 -0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000029617 0.000073923 0.000084868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005540 0.000007630 0.000002387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002067 -0.000007544 -0.000001480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002880 0.000030018 0.000020354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000012008 -0.000010654 0.000008180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025489 -0.000023508 -0.000082051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001164 -0.000009501 -0.000003283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001023 -0.000003868 -0.000010384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000178 -0.000003469 0.000009102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003585 -0.000002247 -0.000000875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003803 0.000000775 -0.000005236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000536 -0.000007770 0.000009180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000375 -0.000005159 0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001022 -0.000000424 0.000005471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006381 0.000007753 -0.000000569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010408 0.000004976 0.000005172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002185 0.000009133 0.000001857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017689 -0.000001098 -0.000008032</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.94302187"
                        y3="2.25486798"
                        z3="-1.1345161"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.91411128"
                        y3="-0.2925792"
                        z3="-0.38689233"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.59570578"
                        y3="0.3228853"
                        z3="-0.3133198"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.27131718"
                        y3="0.01130001"
                        z3="-0.24122609"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27061152"
                        y3="-0.4067061"
                        z3="-0.17415463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.15119521"
                        y3="-0.78826143"
                        z3="-0.21786729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.62310158"
                        y3="-0.58436897"
                        z3="-0.30623078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.22250046"
                        y3="-1.24713874"
                        z3="0.47429461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.79880293"
                        y3="0.75129516"
                        z3="-0.82645267"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.22150435"
                        y3="1.53645247"
                        z3="-0.13862428"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5988396"
                        y3="-0.96871125"
                        z3="0.51458671"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1761344"
                        y3="1.04770799"
                        z3="-0.80016129"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.83367673"
                        y3="-2.08052196"
                        z3="-0.37545479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.08096453"
                        y3="0.1945159"
                        z3="-0.12794008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.46279299"
                        y3="2.12009509"
                        z3="1.24293822"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.32116566"
                        y3="-1.87160968"
                        z3="-0.18774412"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.11577449"
                        y3="1.39429051"
                        z3="-1.38688028"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.27948907"
                        y3="-1.64591454"
                        z3="1.03807747"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.54376722"
                        y3="1.93984185"
                        z3="-1.31764055"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.34034528"
                        y3="-2.50153922"
                        z3="-1.27002866"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.90684636"
                        y3="-2.31405097"
                        z3="-0.42315548"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.40131698"
                        y3="-2.57842349"
                        z3="0.51163755"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.15234726"
                        y3="0.41962387"
                        z3="-0.10729717"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.47918123"
                        y3="3.2199874"
                        z3="1.19244556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.41470395"
                        y3="1.74556143"
                        z3="1.65656335"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.65313732"
                        y3="1.79443814"
                        z3="1.92500803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.51303856"
                        y3="0.49731651"
                        z3="-0.41474463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">225.5868999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12ClNO2/c1-8(14-16)11(9(2)15)7-10-5-3-4-6-12(10)13/h3-7,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,13,15,10,12,7,8,11,6,5,9,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28ClO1ON2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s3;;;s5s6;s4s5;s1s6;s6;s2s5;s9;s10;s8;s12s13;s11;s7;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294210</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12ClNO2)]</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="1.65833"
                        y3="-2.76666"
                        z3="1.33748"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.94302"
                        y3="2.25487"
                        z3="-1.13452"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.91411"
                        y3="-0.29258"
                        z3="-0.38689"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.59571"
                        y3="0.32289"
                        z3="-0.31332"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.27132"
                        y3="0.0113"
                        z3="-0.24123"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27061"
                        y3="-0.40671"
                        z3="-0.17416"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1512"
                        y3="-0.78826"
                        z3="-0.21787"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6231"
                        y3="-0.58437"
                        z3="-0.30623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2225"
                        y3="-1.24714"
                        z3="0.4743"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7988"
                        y3="0.7513"
                        z3="-0.82645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2215"
                        y3="1.53645"
                        z3="-0.13862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.59884"
                        y3="-0.96871"
                        z3="0.51459"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17613"
                        y3="1.04771"
                        z3="-0.80016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.83368"
                        y3="-2.08052"
                        z3="-0.37546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.08096"
                        y3="0.19452"
                        z3="-0.12794"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.46279"
                        y3="2.1201"
                        z3="1.24294"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.32117"
                        y3="-1.87161"
                        z3="-0.18774"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.11577"
                        y3="1.39429"
                        z3="-1.38688"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.27949"
                        y3="-1.64592"
                        z3="1.03808"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.54377"
                        y3="1.93984"
                        z3="-1.31764"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.34035"
                        y3="-2.50154"
                        z3="-1.27003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.90685"
                        y3="-2.31405"
                        z3="-0.42316"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.40132"
                        y3="-2.57842"
                        z3="0.51164"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.15235"
                        y3="0.41962"
                        z3="-0.1073"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.47918"
                        y3="3.21999"
                        z3="1.19245"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4147"
                        y3="1.74556"
                        z3="1.65656"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.65314"
                        y3="1.79444"
                        z3="1.92501"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.51304"
                        y3="0.49732"
                        z3="-0.41475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C12H12ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">225.5868999999999</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/C12H12ClNO2/c1-8(14-16)11(9(2)15)7-10-5-3-4-6-12(10)13/h3-7,16H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,13,15,10,12,7,8,11,6,5,9,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28ClO1ON2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s3;;;s5s6;s4s5;s1s6;s6;s2s5;s9;s10;s8;s12s13;s11;s7;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5667.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=000294210-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">000294210</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000148 0.000038 0.041101 0.012528</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">-2.806391e-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">1129.9059758911</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.658329"
                                 y3="-2.766656"
                                 z3="1.33748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.943022"
                                 y3="2.254868"
                                 z3="-1.134516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.914111"
                                 y3="-0.292579"
                                 z3="-0.386892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.595706"
                                 y3="0.322885"
                                 z3="-0.31332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.271317"
                                 y3="0.0113"
                                 z3="-0.241226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.270612"
                                 y3="-0.406706"
                                 z3="-0.174155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.151195"
                                 y3="-0.788261"
                                 z3="-0.217867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.623102"
                                 y3="-0.584369"
                                 z3="-0.306231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2225"
                                 y3="-1.247139"
                                 z3="0.474295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.798803"
                                 y3="0.751295"
                                 z3="-0.826453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.221504"
                                 y3="1.536452"
                                 z3="-0.138624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.59884"
                                 y3="-0.968711"
                                 z3="0.514587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.176134"
                                 y3="1.047708"
                                 z3="-0.800161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.833677"
                                 y3="-2.080522"
                                 z3="-0.375455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.080965"
                                 y3="0.194516"
                                 z3="-0.12794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.462793"
                                 y3="2.120095"
                                 z3="1.242938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.321166"
                                 y3="-1.87161"
                                 z3="-0.187744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.115774"
                                 y3="1.394291"
                                 z3="-1.38688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.279489"
                                 y3="-1.645915"
                                 z3="1.038077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.543767"
                                 y3="1.939842"
                                 z3="-1.317641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.340345"
                                 y3="-2.501539"
                                 z3="-1.270029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.906846"
                                 y3="-2.314051"
                                 z3="-0.423155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.401317"
                                 y3="-2.578423"
                                 z3="0.511638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.152347"
                                 y3="0.419624"
                                 z3="-0.107297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.479181"
                                 y3="3.219987"
                                 z3="1.192446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.414704"
                                 y3="1.745561"
                                 z3="1.656563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.653137"
                                 y3="1.794438"
                                 z3="1.925008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.513039"
                                 y3="0.497317"
                                 z3="-0.414745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H12ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">225.5868999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12ClNO2/c1-8(14-16)11(9(2)15)7-10-5-3-4-6-12(10)13/h3-7,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,13,15,10,12,7,8,11,6,5,9,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28ClO1ON2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s3;;;s5s6;s4s5;s1s6;s6;s2s5;s9;s10;s8;s12s13;s11;s7;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.171993 0.000000 7.231285 4.776816 0.000000 6.314688 3.382847 1.456846 0.000000 4.334995 2.437077 3.658348 2.346288 0.000000 2.829263 3.592554 6.189433 4.922674 2.576942 0.000000 3.099601 3.275343 4.791622 3.620554 1.376414 1.472763 0.000000 5.078859 3.401469 2.310924 1.330082 1.478638 3.900002 2.481875 0.000000 1.836385 4.987269 7.251486 6.077568 3.781851 1.425800 2.514773 4.952610 0.000000 4.132592 3.142171 6.807797 5.435767 3.211809 1.430190 2.557949 4.648427 2.421818 0.000000 5.384149 1.259156 4.128237 2.672096 1.529411 3.160343 2.560494 2.547636 4.470482 3.195596 0.000000 2.770441 5.808572 8.587209 7.356300 5.024948 2.492160 3.825155 6.287609 1.404798 2.827887 5.471585 0.000000 4.628457 4.305401 8.210921 6.827899 4.600692 2.477543 3.844602 6.044732 2.792844 1.409111 4.473893 2.444011 0.000000 4.856238 4.790236 2.743187 2.522085 2.614327 4.437045 2.981691 1.512484 5.194375 5.448161 3.967076 6.588291 6.788522 0.000000 4.096970 5.522562 9.011976 7.679982 5.356615 2.874315 4.345701 6.751516 2.427951 2.450752 5.469651 1.413642 1.413696 7.283497 0.000000 5.799196 2.437337 4.515411 3.193935 2.585812 3.983011 3.508956 3.325713 5.050788 4.098048 1.519070 5.974223 5.181111 4.705710 6.026642 0.000000 2.654396 4.279124 4.860879 3.943880 2.109739 2.163304 1.097015 2.640064 2.701573 3.432470 3.525324 4.083496 4.596583 2.528160 4.863251 4.391341 0.000000 5.002997 2.245645 6.340743 4.949594 2.987204 2.176756 2.781247 4.366016 3.415548 1.092726 2.653530 3.919818 2.170125 5.356815 3.437550 3.753897 3.764151 0.000000 2.866388 6.871018 9.401294 8.229286 5.932489 3.472533 4.684434 7.111948 2.169810 3.921338 6.463204 1.093586 3.442690 7.265266 2.187737 6.870124 4.766508 5.013219 0.000000 5.723257 4.501561 8.796914 7.388862 5.297450 3.461370 4.722795 6.739797 3.887625 2.167674 4.925506 3.437990 1.094917 7.597554 2.179480 5.626251 5.544505 2.489492 4.352970 0.000000 4.781086 4.959262 3.504812 3.235521 2.918153 4.316049 2.972330 2.164347 5.043386 5.283014 4.340191 6.388140 6.576433 1.104941 7.057358 5.333348 2.375970 5.209213 7.062694 7.372307 0.000000 5.854559 5.492295 2.258815 2.657499 3.519427 5.523227 4.058952 2.157190 6.285905 6.489486 4.703020 7.682748 7.849342 1.099319 8.377660 5.330189 3.620535 6.317221 8.342523 8.625969 1.790607 0.000000 4.147068 5.310099 3.513769 3.244181 2.924101 4.320848 2.966464 2.166645 4.811798 5.524357 4.329780 6.212332 6.780679 1.105339 7.079423 4.846824 2.305591 5.635313 6.766083 7.687978 1.784367 1.791744 0.000000 4.944484 6.448009 10.095493 8.751013 6.438022 3.969277 5.440475 7.842524 3.420578 3.445787 6.471033 2.174304 2.186314 8.372528 1.094970 6.962386 5.934271 4.345254 2.517978 2.522603 8.125612 9.467931 8.150411 0.000000 6.760540 2.575592 5.160540 3.891042 3.520553 4.752038 4.451807 4.245905 5.845802 4.573355 2.161582 6.617475 5.510103 5.691078 6.466229 1.101172 5.400952 4.088995 7.540763 5.759281 6.288183 6.255342 5.910617 7.314952 0.000000 6.086995 3.196148 3.817952 2.701705 2.813645 4.643849 3.880363 3.053615 5.644260 4.990749 2.165675 6.695827 6.146541 4.352418 6.912590 1.103402 4.568183 4.674421 7.529731 6.662358 5.158326 4.799184 4.473016 7.882231 1.806804 0.000000 5.147003 3.107526 5.277918 3.979233 2.873029 3.598935 3.393257 3.810238 4.430017 3.830234 2.155963 5.263420 4.758936 5.006216 5.402413 1.107617 4.244271 3.775946 6.078937 5.305650 5.613408 5.742837 4.916875 6.302700 1.803104 1.782574 0.000000 8.071699 4.948951 0.991678 1.927921 4.273000 6.847851 5.517322 3.087646 7.979479 7.327827 4.424174 9.275734 8.715113 3.718303 9.603065 4.667528 5.711295 6.759495 10.129054 9.215304 4.448667 3.237857 4.472267 10.670099 5.125232 3.930408 5.547577 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12ClNO2</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="-2.158157"
                                 y3="2.462958"
                                 z3="0.551228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.291938"
                                 y3="-2.555007"
                                 z3="-0.453941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.807462"
                                 y3="0.668338"
                                 z3="-0.191046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.58278"
                                 y3="-0.103078"
                                 z3="-0.025294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.239601"
                                 y3="-0.138718"
                                 z3="-0.140651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.332353"
                                 y3="-0.106514"
                                 z3="-0.297646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.023592"
                                 y3="0.463647"
                                 z3="-0.370861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.499215"
                                 y3="0.620859"
                                 z3="-0.291603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.439053"
                                 y3="0.712109"
                                 z3="0.073805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.643881"
                                 y3="-1.454336"
                                 z3="-0.660649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.388116"
                                 y3="-1.582854"
                                 z3="0.340505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.76376"
                                 y3="0.246821"
                                 z3="0.119815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.965987"
                                 y3="-1.940404"
                                 z3="-0.623686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.51062"
                                 y3="2.069629"
                                 z3="-0.725818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.029898"
                                 y3="-1.096668"
                                 z3="-0.230314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.591896"
                                 y3="-1.77048"
                                 z3="1.834106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.042543"
                                 y3="1.5348"
                                 z3="-0.606898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.836563"
                                 y3="-2.103092"
                                 z3="-1.009079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.570321"
                                 y3="0.919757"
                                 z3="0.42403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.16597"
                                 y3="-2.976458"
                                 z3="-0.915991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.03999"
                                 y3="2.181415"
                                 z3="-1.71925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.542645"
                                 y3="2.444222"
                                 z3="-0.781574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.943626"
                                 y3="2.696519"
                                 z3="-0.013569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.059076"
                                 y3="-1.469485"
                                 z3="-0.202753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.760868"
                                 y3="-2.834229"
                                 z3="2.063163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.447281"
                                 y3="-1.167206"
                                 z3="2.183208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.69245"
                                 y3="-1.415468"
                                 z3="2.374271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.507894"
                                 y3="-0.004717"
                                 z3="0.008495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H12ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">225.5868999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12ClNO2/c1-8(14-16)11(9(2)15)7-10-5-3-4-6-12(10)13/h3-7,16H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,13,15,10,12,7,8,11,6,5,9,1,4,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28ClO1ON2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;s3;;;s5s6;s4s5;s1s6;s6;s2s5;s9;s10;s8;s12s13;s11;s7;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7345669 0.2848797 0.2229746</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= 7750 NPrTT= 39152 LenC2= 6979 LenP2D= 22854.</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= 192 RedAO= T EigKep= 7.76D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28.</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">-1128.40985525045</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.34274757634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.067107674116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.60139465243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258647076098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.63754087402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036146221581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.70828573016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070744856145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71563963693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007353906767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71667100352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001031366589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71684469258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173689060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71688715458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042462000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690569830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018543719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690468141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001016883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690603594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001354523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690597665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690606762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690607051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690607094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690607101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.71690607100</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">-1128.71690607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.124171410462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.912250360194e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.529456067770e+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=175378906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131818 IEndB=      131818 NGot=   939524096 MDV=   767739623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739623 LenY=   767702318</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523620 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=175255489.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 1.00D+03 2.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 2.76D+02 3.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 1.07D+00 1.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 5.73D-04 1.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 7.45D-08 3.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 9.13D-12 2.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 1.53D-15 3.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 414 with 87 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 171.48 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">267.522 9.820 159.714 2.986 9.253 87.198</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.914 -4.124 318.077 12.397 41.241 146.884</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">PT1561.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T08:26:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-100.71066 -18.81368 -18.76382 -14.06002 -10.00266 -9.97597 -9.96304 -9.94251 -9.93708 -9.92965 -9.92728 -9.92530 -9.91929 -9.91864 -9.90534 -9.89807 -9.18968 -7.01522 -7.00192 -7.00143 -0.99478 -0.95938 -0.82295 -0.81727 -0.76634 -0.74253 -0.69658 -0.67985 -0.67552 -0.65592 -0.60221 -0.55939 -0.54281 -0.52937 -0.48763 -0.45659 -0.44595 -0.43913 -0.42402 -0.41725 -0.40390 -0.40252 -0.39568 -0.38902 -0.38232 -0.37906 -0.37263 -0.35855 -0.34543 -0.34179 -0.33768 -0.33315 -0.32190 -0.30551 -0.29658 -0.28713 -0.27475 -0.24915 -0.24217 -0.23099 -0.20965 -0.20171</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.10016 -0.07485 -0.05160 -0.03998 -0.02414 0.01330 0.01485 0.06492 0.08408 0.09601 0.10613 0.11133 0.12226 0.12525 0.12608 0.13530 0.14695 0.15160 0.16223 0.16675 0.17218 0.17905 0.19062 0.20464 0.21306 0.22009 0.23272 0.23831 0.24529 0.24983 0.25525 0.25696 0.28011 0.28411 0.29473 0.30478 0.31617 0.32368 0.32988 0.34126 0.35310 0.35849 0.36167 0.37081 0.37443 0.38709 0.39176 0.40146 0.40350 0.41355 0.41676 0.42945 0.43367 0.43657 0.46030 0.47361 0.48075 0.49599 0.50735 0.51327 0.53029 0.53994 0.54659 0.55649 0.57543 0.59218 0.59728 0.60151 0.60594 0.63092 0.64458 0.66396 0.67852 0.69284 0.71242 0.72334 0.73826 0.78564 0.78928 0.82311 0.83489 0.86012 0.87850 0.90777 0.91498 0.91697 0.94053 0.95932 0.96734 0.99238 1.01995 1.03465 1.04661 1.07960 1.08672 1.09150 1.11724 1.12437 1.13814 1.17940 1.20499 1.22753 1.23401 1.28028 1.34679 1.38322 1.42079 1.46476 1.61542 1.73440 5.87608 5.90522 5.92645 8.83597 22.27873 22.44535 22.51701 22.54319 22.55837 22.60542 22.61597 22.62258 22.65485 22.67867 22.75458 22.76821 31.47440 41.43977 41.54486 217.74238</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.067526 -0.220332 -0.427895 -0.100892 0.270696 0.511508 -0.397159 0.111489 -0.322884 -0.386728 0.121806 -0.245833 -0.249384 -0.802980 -0.227215 -0.758447 0.250365 0.300355 0.257544 0.237465 0.247476 0.284166 0.243670 0.237710 0.251917 0.263223 0.241472 0.376414</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.067526 -0.220332 -0.051481 -0.100892 0.270696 0.511508 -0.146794 0.111489 -0.322884 -0.086373 0.121806 0.011711 -0.011918 -0.027669 0.010495 -0.001835</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.20964150e-01 2.93849020e-01 4.73958860e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67521836e+02 9.82038837e+00 1.59714018e+02 2.98568118e+00 9.25297897e+00 8.71982450e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.2091 -6.6138 -0.0016 -0.0009 0.0022 4.8208 26.9097 30.0515 57.6627</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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