<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223463</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.88411"
                        y3="-0.00569"
                        z3="-0.44006"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.01996"
                        y3="-0.00339"
                        z3="0.68671"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.82249"
                        y3="-0.00141"
                        z3="-0.62647"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.45758"
                        y3="-0.00396"
                        z3="0.40939"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.30053"
                        y3="-0.00029"
                        z3="-0.34568"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.14965"
                        y3="-1.21839"
                        z3="0.27144"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.15182"
                        y3="1.20994"
                        z3="0.27781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.99471"
                        y3="-1.21231"
                        z3="-0.20919"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.99316"
                        y3="1.21276"
                        z3="-0.21051"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.52144"
                        y3="-1.22619"
                        z3="0.00838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.52362"
                        y3="1.21666"
                        z3="0.0148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.36664"
                        y3="-1.20845"
                        z3="0.05609"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.36509"
                        y3="1.21093"
                        z3="0.05478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.18742"
                        y3="-0.00503"
                        z3="-0.11561"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.0549"
                        y3="0.00175"
                        z3="0.18841"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.30568"
                        y3="-0.88381"
                        z3="1.29904"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.30472"
                        y3="0.87596"
                        z3="1.30103"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.5410"
                        y3="-0.88125"
                        z3="-1.24092"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.53926"
                        y3="0.87903"
                        z3="-1.23926"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.6160"
                        y3="-2.16297"
                        z3="0.36945"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.61986"
                        y3="2.15496"
                        z3="0.38077"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.46552"
                        y3="-2.15736"
                        z3="-0.3104"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.46277"
                        y3="2.15702"
                        z3="-0.31272"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.06219"
                        y3="-2.1661"
                        z3="-0.09793"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.06606"
                        y3="2.15615"
                        z3="-0.08657"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.90101"
                        y3="-2.15145"
                        z3="0.15957"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.89827"
                        y3="2.15473"
                        z3="0.15722"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.12293"
                        y3="0.00255"
                        z3="0.39394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C14H13Cl"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.60279999999995</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/C14H13Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/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-18547.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=000223463.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000223463</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">14 3 4 16 17 5 18 19 6 7 8 9 10 20 11 21 12 22 13 23 14 24 14 25 15 26 15 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7274 1.539 1.5033 1.1098 1.1098 1.5045 1.1095 1.1095 1.4046 1.4046 1.4034 1.4034 1.3968 1.0893 1.3968 1.0893 1.3973 1.0878 1.3973 1.0878 1.3965 1.0896 1.3965 1.0896 1.3985 1.0888 1.3985 1.0888 1.0876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 16 2 2 2 5 5 18 2 2 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 1 1 10 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 3 3 3 3 3 3 4 4 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 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 16 17 16 17 17 5 18 19 18 19 19 6 7 7 8 9 9 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 14 25 25 15 26 26 15 27 27 10 11 11 13 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.8003 109.7274 109.7239 110.7634 110.7685 104.8973 110.6743 109.8304 109.8271 110.6841 110.6891 104.9908 120.1798 120.1815 119.6374 120.2294 120.231 119.5385 120.4789 119.9683 119.5528 120.4787 119.9687 119.5526 120.1141 120.0395 119.8463 120.1139 120.0401 119.846 118.6986 120.7036 120.5978 118.6988 120.7039 120.5973 120.2347 119.8351 119.9302 120.2349 119.8351 119.93 118.9964 118.9961 122.0075 119.7637 120.1183 120.118</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 4 16 16 16 17 17 17 3 3 16 16 17 17 2 2 18 18 19 19 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 20 20 4 4 21 21 5 5 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">5 18 19 5 18 19 5 18 19 6 7 6 7 6 7 8 9 8 9 8 9 10 20 10 20 11 21 11 21 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 15 26 15 26 15 27 15 27 1 11 1 11 1 10 1 10 13 28 13 28 12 28 12 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-179.9776 57.5151 -57.4661 57.4008 -65.1065 179.9122 -57.3519 -179.8592 65.1595 -89.6969 89.8707 32.3207 -148.1117 148.2864 -32.146 -89.7231 89.8957 32.285 -148.0962 148.2695 -32.1117 179.7412 -0.2458 0.1713 -179.8158 -179.7415 0.2448 -0.1716 179.8147 179.7826 -0.2554 0.1611 -179.8769 -179.7829 0.2545 -0.1614 179.8759 -0.0729 179.9137 179.9142 -0.0992 0.0734 -179.9132 -179.9129 0.1004 -0.0686 179.9038 179.9693 -0.0583 0.0693 -179.9032 -179.968 0.0595 179.967 -0.027 -0.0196 179.9864 -179.9673 0.0267 0.0194 -179.9866 -0.0246 179.9409 -179.997 -0.0315 0.0243 -179.9412 179.9967 0.0312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</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= 7260 NPrTT= 36399 LenC2= 6358 LenP2D= 21129.</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= 184 RedAO= T EigKep= 7.90D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 4 out of a maximum of 156</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">0.00250 0.00707 0.00722 0.01500 0.01509 0.02041 0.02054 0.02075 0.02080 0.02085 0.02091 0.02104 0.02109 0.02110 0.02113 0.02117 0.02119 0.02133 0.02133 0.02135 0.02137 0.04122 0.04133 0.05469 0.05594 0.09154 0.09240 0.12776 0.12794 0.15368 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16054 0.16305 0.21945 0.22000 0.22000 0.22016 0.22060 0.23410 0.23749 0.24983 0.24984 0.25000 0.26602 0.29030 0.31962 0.32617 0.32618 0.32657 0.32657 0.33317 0.34862 0.34885 0.34891 0.34950 0.34966 0.34988 0.35063 0.35093 0.35202 0.41623 0.41624 0.41656 0.41709 0.45157 0.45258 0.45485 0.45895 0.45913 0.46100 0.46199 0.50273</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37593719D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00058163 0.00000026</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">3.45139 2.95731 2.87207 2.09084 2.09083 2.87415 2.09134 2.09134 2.68159 2.68157 2.68171 2.68169 2.67004 2.07275 2.67006 2.07275 2.67057 2.07445 2.67059 2.07445 2.66053 2.06751 2.66051 2.06751 2.67273 2.07130 2.67272 2.07130 2.07085 1.95910 1.89065 1.89063 1.92741 1.92738 1.86569 1.95648 1.89153 1.89151 1.92761 1.92756 1.86634 2.11080 2.11081 2.06105 2.10866 2.10866 2.06533 2.11987 2.08759 2.07569 2.11987 2.08758 2.07571 2.11125 2.08284 2.08906 2.11125 2.08284 2.08906 2.07108 2.11071 2.10139 2.07108 2.11071 2.10139 2.09637 2.09285 2.09396 2.09636 2.09285 2.09396 2.07988 2.07988 2.12342 2.08581 2.09868 2.09868 -3.14152 1.00977 -1.00969 1.00893 -1.12297 3.14075 -1.00883 -3.14073 1.12300 -1.55221 1.55400 0.55951 -2.61747 2.61931 -0.55766 -1.55217 1.55358 0.55903 -2.61841 2.61987 -0.55757 3.10599 -0.04345 -0.00121 3.13254 -3.10599 0.04344 0.00121 -3.13256 3.10535 -0.04504 -0.00127 3.13152 -3.10533 0.04501 0.00129 -3.13155 -0.00089 3.13601 -3.13469 0.00221 0.00089 -3.13600 3.13470 -0.00219 -0.00055 3.13608 -3.13331 0.00332 0.00051 -3.13613 3.13332 -0.00332 3.13937 0.00309 0.00244 -3.13383 -3.13937 -0.00309 -0.00246 3.13382 0.00236 3.13869 -3.13427 0.00206 -0.00234 -3.13867 3.13429 -0.00203</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">0.00024 0.00024 -0.00002 0.00003 0.00003 -0.00005 0.00002 0.00002 -0.00007 -0.00007 0.00000 0.00000 0.00020 -0.00003 0.00020 -0.00003 0.00002 -0.00008 0.00002 -0.00007 -0.00004 -0.00011 -0.00004 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00007 0.00005 0.00005 0.00004 0.00004 -0.00010 -0.00008 0.00005 0.00005 0.00004 0.00004 -0.00010 -0.00011 -0.00011 0.00022 -0.00004 -0.00004 0.00009 -0.00010 -0.00001 0.00011 -0.00010 -0.00001 0.00011 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00013 0.00005 0.00008 -0.00013 0.00005 0.00008 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00012 -0.00012 0.00024 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00006 0.00000 0.00003 0.00000 0.00006 0.00000 0.00000 0.00003 0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">0.00130 0.00022 -0.00008 -0.00006 -0.00006 -0.00010 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00008 -0.00001 -0.00008 -0.00001 -0.00026 -0.00009 -0.00026 -0.00009 -0.00007 -0.00003 -0.00007 -0.00003 -0.00002 -0.00022 -0.00016 -0.00016 0.00013 0.00013 0.00029 -0.00024 -0.00015 -0.00015 0.00013 0.00013 0.00029 0.00001 0.00001 -0.00002 0.00004 0.00004 -0.00008 0.00008 -0.00002 -0.00007 0.00008 -0.00002 -0.00007 0.00005 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 -0.00036 0.00017 0.00020 -0.00036 0.00017 0.00020 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00029 -0.00029 0.00058 -0.00002 0.00001 0.00001 -0.00001 0.00008 -0.00010 0.00008 0.00017 -0.00001 -0.00010 0.00000 -0.00019 0.00000 -0.00004 -0.00026 -0.00030 0.00026 0.00022 0.00000 -0.00005 -0.00027 -0.00031 0.00025 0.00021 -0.00014 -0.00020 -0.00011 -0.00016 0.00014 0.00020 0.00011 0.00017 -0.00017 -0.00022 -0.00013 -0.00018 0.00017 0.00022 0.00013 0.00018 0.00000 0.00004 0.00006 0.00010 0.00000 -0.00004 -0.00006 -0.00010 0.00002 0.00006 0.00007 0.00011 -0.00002 -0.00006 -0.00008 -0.00011 0.00013 0.00012 0.00008 0.00007 -0.00013 -0.00012 -0.00008 -0.00007 0.00009 0.00012 0.00005 0.00008 -0.00009 -0.00012 -0.00005 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">0.00044 0.00085 -0.00009 0.00011 0.00011 -0.00015 0.00010 0.00010 -0.00011 -0.00010 0.00004 0.00004 0.00041 -0.00006 0.00041 -0.00006 0.00008 -0.00018 0.00008 -0.00018 0.00005 -0.00024 0.00005 -0.00024 0.00006 0.00000 0.00007 0.00000 -0.00011 0.00007 0.00045 0.00045 0.00022 0.00023 -0.00149 0.00002 0.00044 0.00045 0.00023 0.00024 -0.00145 -0.00048 -0.00047 0.00096 -0.00021 -0.00021 0.00042 -0.00048 -0.00014 0.00062 -0.00048 -0.00013 0.00061 -0.00030 0.00027 0.00003 -0.00030 0.00027 0.00003 -0.00041 0.00010 0.00031 -0.00041 0.00010 0.00031 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 -0.00041 -0.00041 0.00082 0.00005 -0.00002 -0.00002 0.00007 -0.00053 0.00070 -0.00056 -0.00117 0.00007 0.00072 0.00011 0.00135 -0.00023 -0.00003 0.00054 0.00074 -0.00102 -0.00081 -0.00019 -0.00011 0.00055 0.00063 -0.00094 -0.00087 0.00050 0.00098 0.00032 0.00080 -0.00050 -0.00097 -0.00032 -0.00080 0.00060 0.00100 0.00053 0.00093 -0.00060 -0.00099 -0.00054 -0.00093 0.00015 -0.00018 -0.00033 -0.00066 -0.00015 0.00018 0.00033 0.00066 0.00003 -0.00030 -0.00037 -0.00070 -0.00002 0.00030 0.00037 0.00070 -0.00052 -0.00064 -0.00018 -0.00031 0.00051 0.00064 0.00019 0.00031 -0.00060 -0.00034 -0.00027 -0.00002 0.00059 0.00034 0.00027 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">0.00174 0.00107 -0.00017 0.00005 0.00005 -0.00024 0.00004 0.00004 -0.00014 -0.00014 0.00000 0.00000 0.00045 -0.00007 0.00045 -0.00007 0.00000 -0.00019 0.00000 -0.00019 -0.00021 -0.00033 -0.00021 -0.00033 0.00000 -0.00004 0.00000 -0.00004 -0.00013 -0.00015 0.00029 0.00030 0.00035 0.00036 -0.00120 -0.00022 0.00029 0.00030 0.00036 0.00038 -0.00116 -0.00047 -0.00047 0.00093 -0.00017 -0.00017 0.00034 -0.00039 -0.00015 0.00055 -0.00039 -0.00015 0.00055 -0.00025 0.00024 0.00001 -0.00025 0.00024 0.00001 -0.00078 0.00027 0.00050 -0.00077 0.00027 0.00050 0.00007 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 -0.00070 -0.00070 0.00140 0.00002 -0.00001 -0.00001 0.00007 -0.00045 0.00061 -0.00048 -0.00100 0.00006 0.00062 0.00011 0.00116 -0.00024 -0.00007 0.00027 0.00044 -0.00076 -0.00059 -0.00019 -0.00016 0.00028 0.00032 -0.00069 -0.00065 0.00035 0.00078 0.00022 0.00064 -0.00035 -0.00077 -0.00022 -0.00064 0.00043 0.00078 0.00041 0.00075 -0.00043 -0.00077 -0.00041 -0.00075 0.00015 -0.00014 -0.00027 -0.00056 -0.00014 0.00014 0.00027 0.00055 0.00005 -0.00024 -0.00030 -0.00059 -0.00005 0.00024 0.00030 0.00058 -0.00039 -0.00052 -0.00010 -0.00024 0.00039 0.00052 0.00010 0.00024 -0.00051 -0.00023 -0.00022 0.00006 0.00051 0.00022 0.00022 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">3.45312 2.95838 2.87189 2.09089 2.09088 2.87390 2.09138 2.09138 2.68145 2.68143 2.68171 2.68170 2.67049 2.07268 2.67051 2.07267 2.67058 2.07426 2.67059 2.07426 2.66032 2.06718 2.66031 2.06718 2.67273 2.07126 2.67272 2.07126 2.07072 1.95894 1.89094 1.89092 1.92776 1.92774 1.86450 1.95626 1.89182 1.89181 1.92798 1.92794 1.86518 2.11034 2.11035 2.06198 2.10849 2.10849 2.06567 2.11948 2.08744 2.07624 2.11948 2.08742 2.07626 2.11100 2.08308 2.08908 2.11100 2.08308 2.08908 2.07030 2.11098 2.10189 2.07030 2.11098 2.10189 2.09644 2.09281 2.09392 2.09643 2.09281 2.09393 2.07918 2.07917 2.12482 2.08583 2.09867 2.09867 -3.14145 1.00931 -1.00908 1.00845 -1.12397 3.14082 -1.00821 -3.14063 1.12416 -1.55244 1.55393 0.55979 -2.61702 2.61855 -0.55826 -1.55237 1.55342 0.55931 -2.61809 2.61918 -0.55822 3.10634 -0.04267 -0.00099 3.13318 -3.10634 0.04266 0.00099 -3.13319 3.10578 -0.04427 -0.00086 3.13227 -3.10576 0.04424 0.00088 -3.13230 -0.00074 3.13587 -3.13496 0.00165 0.00074 -3.13586 3.13497 -0.00163 -0.00050 3.13585 -3.13361 0.00274 0.00046 -3.13589 3.13362 -0.00273 3.13898 0.00257 0.00234 -3.13407 -3.13898 -0.00257 -0.00235 3.13406 0.00185 3.13846 -3.13449 0.00212 -0.00183 -3.13844 3.13451 -0.00210</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">0.000242 0.000065 0.002303 0.000582</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">-1.693470e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">14 3 4 16 17 5 18 19 6 7 8 9 10 20 11 21 12 22 13 23 14 24 14 25 15 26 15 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8264 1.5649 1.5198 1.1064 1.1064 1.5209 1.1067 1.1067 1.419 1.419 1.4191 1.4191 1.4129 1.0969 1.4129 1.0968 1.4132 1.0978 1.4132 1.0978 1.4079 1.0941 1.4079 1.0941 1.4143 1.0961 1.4143 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 16 2 2 2 5 5 18 2 2 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 1 1 10 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 3 3 3 3 3 3 4 4 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 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 16 17 16 17 17 5 18 19 18 19 19 6 7 7 8 9 9 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 14 25 25 15 26 26 15 27 27 10 11 11 13 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">112.248 108.3265 108.325 110.4324 110.4308 106.8963 112.098 108.3766 108.3756 110.444 110.4412 106.9337 120.94 120.9407 118.0894 120.8173 120.8171 118.3348 121.4596 119.6104 118.9285 121.4597 119.6093 118.9295 120.9655 119.338 119.6946 120.9657 119.338 119.6944 118.6641 120.9347 120.4007 118.6641 120.9346 120.4007 120.113 119.9115 119.9749 120.1128 119.9115 119.9751 119.1683 119.1681 121.6629 119.5082 120.2454 120.2457</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">4 4 4 16 16 16 17 17 17 3 3 16 16 17 17 2 2 18 18 19 19 2 2 7 7 2 2 6 6 3 3 9 9 3 3 8 8 4 4 20 20 4 4 21 21 5 5 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">5 18 19 5 18 19 5 18 19 6 7 6 7 6 7 8 9 8 9 8 9 10 20 10 20 11 21 11 21 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 15 26 15 26 15 27 15 27 1 11 1 11 1 10 1 10 13 28 13 28 12 28 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-179.9958 57.8553 -57.851 57.8072 -64.3417 179.952 -57.8019 -179.9508 64.3429 -88.935 89.0377 32.0576 -149.9697 150.0756 -31.9518 -88.9329 89.0134 32.0298 -150.0239 150.1076 -31.9461 177.96 -2.4895 -0.0691 179.4814 -177.9599 2.4887 0.0691 -179.4823 177.9235 -2.5809 -0.0727 179.4229 -177.9224 2.579 0.0738 -179.4248 -0.0509 179.6803 -179.6044 0.1268 0.0508 -179.6796 179.6052 -0.1252 -0.0314 179.6843 -179.5252 0.1905 0.0291 -179.6869 179.526 -0.19 179.8726 0.1772 0.14 -179.5554 -179.8726 -0.1772 -0.1407 179.5547 0.1352 179.8334 -179.5804 0.1179 -0.134 -179.8323 179.5818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.884112"
                                 y3="-0.005687"
                                 z3="-0.44006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.019956"
                                 y3="-0.003387"
                                 z3="0.68671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.82249"
                                 y3="-0.00141"
                                 z3="-0.626471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.457575"
                                 y3="-0.003958"
                                 z3="0.409388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.300532"
                                 y3="-0.000292"
                                 z3="-0.345684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.149646"
                                 y3="-1.218393"
                                 z3="0.271437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.151818"
                                 y3="1.209944"
                                 z3="0.277814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.994712"
                                 y3="-1.212311"
                                 z3="-0.209193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.993161"
                                 y3="1.212758"
                                 z3="-0.210508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.521439"
                                 y3="-1.226186"
                                 z3="0.008381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.523624"
                                 y3="1.21666"
                                 z3="0.014802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.366637"
                                 y3="-1.208448"
                                 z3="0.056093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.365092"
                                 y3="1.210932"
                                 z3="0.054775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.187417"
                                 y3="-0.005025"
                                 z3="-0.115613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.054896"
                                 y3="0.001754"
                                 z3="0.188406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.305684"
                                 y3="-0.883811"
                                 z3="1.299043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.304724"
                                 y3="0.875962"
                                 z3="1.301031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.540997"
                                 y3="-0.88125"
                                 z3="-1.240917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.539258"
                                 y3="0.879026"
                                 z3="-1.239259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.615996"
                                 y3="-2.162974"
                                 z3="0.369452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.619861"
                                 y3="2.154955"
                                 z3="0.380773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.465521"
                                 y3="-2.157356"
                                 z3="-0.310402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.462768"
                                 y3="2.157022"
                                 z3="-0.312724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.062189"
                                 y3="-2.166105"
                                 z3="-0.097931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.066064"
                                 y3="2.156152"
                                 z3="-0.086569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.901013"
                                 y3="-2.151454"
                                 z3="0.159566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.898267"
                                 y3="2.15473"
                                 z3="0.157217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.122931"
                                 y3="0.00255"
                                 z3="0.393943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H13Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.60279999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3828245 0.1682059 0.1600857</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|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="184">0.74381 1.22406 0.97422 1.01015 1.08561 0.92494 1.78387 1.80356 1.80167 0.22826 0.22693 0.22770 0.68985 0.93744 0.90670 0.54135 0.95550 0.95288 1.17425 0.81411 0.72240 0.70301 0.86829 0.93565 0.87781 0.07781 0.29656 0.13110 1.17426 0.81411 0.72273 0.70182 0.87122 0.93438 0.87542 0.08103 0.28773 0.13028 1.17438 0.81394 0.75794 0.37243 0.91012 0.91908 0.76657 -0.16446 -0.27863 0.18377 1.17439 0.81393 0.75883 0.37066 0.90656 0.92422 0.76236 -0.16338 -0.25639 0.18207 1.17436 0.81402 0.75293 0.53660 0.91891 0.93726 0.77264 0.08843 0.16282 0.24247 1.17436 0.81402 0.75294 0.53665 0.91887 0.93727 0.77264 0.08824 0.16311 0.24264 1.17436 0.81403 0.75222 0.53439 0.92310 0.93265 0.77564 0.09271 0.17172 0.24747 1.17436 0.81403 0.75222 0.53443 0.92312 0.93262 0.77562 0.09307 0.17157 0.24753 1.17435 0.81406 0.75261 0.50550 0.92488 0.92744 0.77942 0.03891 0.07569 0.22254 1.17435 0.81406 0.75261 0.50545 0.92496 0.92740 0.77937 0.03937 0.07544 0.22229 1.17439 0.81412 0.75624 0.50755 0.92207 0.93833 0.76014 0.02703 0.09482 0.23583 1.17439 0.81412 0.75624 0.50752 0.92204 0.93836 0.76014 0.02680 0.09505 0.23579 1.17438 0.81399 0.75418 0.60874 0.79101 0.96728 0.84020 -0.05561 0.01586 0.24245 1.17438 0.81415 0.75486 0.51993 0.93703 0.91650 0.76950 0.14999 -0.02972 0.24106 0.51218 0.25807 0.51218 0.25806 0.51251 0.26004 0.51252 0.26003 0.51870 0.23804 0.51870 0.23802 0.52048 0.24134 0.52047 0.24131 0.51466 0.23230 0.51466 0.23230 0.51981 0.25263 0.51981 0.25263 0.51970 0.24817</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9435 0.0007 0.3391</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9729</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.5514 -83.5078 -100.9838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0198 -1.2815 0.0200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.2037 12.8399 -4.6361 0.0198 -1.2815 0.0200</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-228.5432 0.6154 7.1480 -35.2978 0.3536 16.6835 -31.8480 0.2470 3.0373 0.0826</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7805.4395 -554.3310 -205.1210 3.3628 2.0124 2.5172 -0.1557 58.5021 -0.2998 -1254.0027 -1414.4434 -147.6192 0.0998 16.5741 0.9785</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.048768"
                                 y3="-0.006202"
                                 z3="-0.483827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.012527"
                                 y3="-0.003034"
                                 z3="0.69395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.840607"
                                 y3="-0.001127"
                                 z3="-0.63395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.485578"
                                 y3="-0.003877"
                                 z3="0.437882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.339122"
                                 y3="-0.000184"
                                 z3="-0.373774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.200032"
                                 y3="-1.221161"
                                 z3="0.291466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.202185"
                                 y3="1.212666"
                                 z3="0.296003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.052496"
                                 y3="-1.218274"
                                 z3="-0.228195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.05085"
                                 y3="1.218789"
                                 z3="-0.227587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.584778"
                                 y3="-1.234302"
                                 z3="0.010992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.586962"
                                 y3="1.224399"
                                 z3="0.015573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.436674"
                                 y3="-1.220689"
                                 z3="0.05676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.435025"
                                 y3="1.222933"
                                 z3="0.057395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.258021"
                                 y3="-0.005286"
                                 z3="-0.124746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.133345"
                                 y3="0.001559"
                                 z3="0.202153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.30396"
                                 y3="-0.892194"
                                 z3="1.284408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.302638"
                                 y3="0.885423"
                                 z3="1.286101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.551716"
                                 y3="-0.890015"
                                 z3="-1.226557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.550349"
                                 y3="0.88846"
                                 z3="-1.224833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.672516"
                                 y3="-2.176155"
                                 z3="0.40459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.676346"
                                 y3="2.168155"
                                 z3="0.412676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.520166"
                                 y3="-2.17089"
                                 z3="-0.347387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.51723"
                                 y3="2.170744"
                                 z3="-0.346274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.128211"
                                 y3="-2.177935"
                                 z3="-0.095058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.132068"
                                 y3="2.167454"
                                 z3="-0.08695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.971685"
                                 y3="-2.171683"
                                 z3="0.160557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.968741"
                                 y3="2.174599"
                                 z3="0.161707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.207233"
                                 y3="0.002226"
                                 z3="0.420424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H13Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.60279999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.174663 0.000000 6.891012 1.564941 0.000000 4.655347 1.519833 2.561244 0.000000 8.388614 2.559900 1.520934 3.909876 0.000000 4.109741 2.557585 3.404462 1.419035 4.747341 0.000000 4.109741 2.557585 3.405392 1.419025 4.747955 2.433832 0.000000 9.185177 3.401261 2.557057 4.744738 1.419098 5.278173 5.813427 0.000000 9.185276 3.401983 2.557049 4.745201 1.419091 5.813306 5.279068 2.437064 0.000000 2.797200 3.863037 4.639041 2.470389 6.063306 1.412926 2.824969 6.641602 7.078568 0.000000 2.797189 3.863044 4.639737 2.470389 6.063800 2.824970 1.412935 7.078735 6.642266 2.458706 0.000000 10.569376 4.632686 3.859549 6.057967 2.464694 6.640855 7.074809 1.413207 2.820003 8.021594 8.388021 0.000000 10.569466 4.633216 3.859550 6.058331 2.464697 7.074769 6.641506 2.820007 1.413214 8.387932 8.022096 2.443623 0.000000 1.826394 4.348315 5.123994 2.828956 6.601843 2.426294 2.426293 7.411188 7.411378 1.407892 1.407883 8.781109 8.781272 0.000000 11.203137 5.144381 4.373405 6.623121 2.852959 7.435148 7.435428 2.450127 2.450125 8.807358 8.807605 1.414347 1.414341 9.397055 0.000000 6.653479 1.106426 2.182221 2.169830 2.772568 2.713693 3.418793 3.154164 3.779918 4.106203 4.607513 4.323697 4.800523 4.856335 5.029217 0.000000 6.653420 1.106419 2.182196 2.169803 2.772499 3.419115 2.713213 3.778936 3.155163 4.607726 4.105866 4.799713 4.324379 4.856280 5.029104 1.777618 0.000000 6.700683 2.183073 1.106690 2.775998 2.171143 3.160089 3.784630 2.712635 3.419162 4.331355 4.810643 4.104772 4.603605 5.013013 4.881336 2.523159 3.086693 0.000000 6.700586 2.183058 1.106687 2.775948 2.171106 3.783418 3.161407 3.419409 2.712217 4.809642 4.332298 4.603750 4.104472 5.012923 4.881263 3.086702 2.523125 1.778476 0.000000 4.964832 2.765060 3.482111 2.180561 4.629681 1.096852 3.431683 4.862479 5.851109 2.167660 3.921760 6.193231 6.998315 3.417265 7.148648 2.515769 3.748541 3.043354 4.121652 0.000000 4.964838 2.765044 3.483714 2.180539 4.630787 3.431676 1.096850 5.851544 4.863909 3.921757 2.167676 6.998569 6.194233 3.417267 7.149150 3.747968 2.514886 4.123561 3.045854 4.344319 0.000000 8.839182 3.474513 2.758788 4.621535 2.178403 4.856994 5.844913 1.097752 3.433060 6.186758 6.996910 2.176975 3.917725 7.119216 3.442416 3.034698 4.114215 2.507664 3.742955 4.259588 6.084056 0.000000 8.839362 3.475760 2.758776 4.622374 2.178395 5.845022 4.858324 3.433059 1.097750 6.996890 6.187702 3.917719 2.176978 7.119564 3.442411 4.115735 3.036628 3.742511 2.506938 6.083855 4.261700 4.341635 0.000000 2.925082 4.743252 5.451426 3.463244 6.829837 2.186937 3.919015 7.245773 7.943186 1.094079 3.446892 8.619549 9.215104 2.176725 9.519187 4.816658 5.560952 4.984048 5.706846 2.506010 5.015768 6.653167 7.945816 0.000000 2.925070 4.743258 5.452472 3.463241 6.830609 3.919014 2.186943 7.943618 7.246658 3.446893 1.094077 9.215396 8.620211 2.176717 9.519588 5.560613 4.816169 5.708297 4.985542 5.015770 2.506032 7.946149 6.654353 4.345399 0.000000 11.249664 5.438823 4.733747 6.817078 3.454172 7.235617 7.933258 2.177935 3.916065 8.608956 9.208954 1.096084 3.438323 9.484838 2.179643 4.968682 5.693220 4.806547 5.552657 6.648683 7.943178 2.503588 5.013771 9.103488 10.087998 0.000000 11.249805 5.439616 4.733745 6.817644 3.454173 7.933430 7.236403 3.916070 2.177942 9.209018 8.609547 3.438326 1.096084 9.485098 2.179640 5.694371 4.969784 5.552409 4.806125 7.943195 6.649828 5.013778 2.503591 10.087864 9.104208 4.346283 0.000000 12.289316 6.200744 5.469222 7.692833 3.948802 8.496788 8.496997 3.444225 3.444227 9.878265 9.878455 2.182350 2.182347 10.479446 1.095846 6.032834 6.032717 5.957644 5.957568 8.175331 8.175703 4.348152 4.348151 10.575453 10.575764 2.513959 2.513961 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3324120 0.1612576 0.1537826</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= 173 174 174 174 174 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="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= 7260 NPrTT= 36399 LenC2= 6320 LenP2D= 20939.</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= 184 RedAO= T EigKep= 8.77D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 172 172 172 173 173 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">-1000.24177877903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.32564002523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083861246196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.48506803873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159428013508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.48654120790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001473169165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51091246190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024371253998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51124755712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000335095224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51127003683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022479712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51128392973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013892898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51125696631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026963416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51125712204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51125727967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51125754486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51125755491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51125755525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51125755526</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">-1000.51125755528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1000.51125756</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.970144161650e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.214370954022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.283412637034e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 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">-7.64636719e-01 2.81510442e-04 1.33412776e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045427553 -0.000018144 -0.008575657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223869 -0.000012028 0.009733300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000457231 0.000004912 -0.009400850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008403034 0.000004482 0.007782769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008444297 0.000004945 -0.007898371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093795 -0.002959738 -0.000287728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002096299 0.002963720 -0.000273567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001005962 -0.003143419 0.000548991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001016140 0.003141577 0.000543731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001421141 -0.007467876 -0.000999665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447533 0.007464344 -0.000964652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005260232 -0.009783221 0.001803550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005255795 0.009788111 0.001795124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021602782 0.000014964 0.004084482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009875116 0.000012001 0.001881147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032498 -0.000153190 -0.003181904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044670 0.000157193 -0.003185944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181468 -0.000402962 0.003022880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167531 0.000394854 0.003023206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002526520 -0.003841405 0.001117647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002521500 0.003836109 0.001135628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003580710 -0.004966423 -0.001353320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003586879 0.004956411 -0.001358087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002507927 -0.002239584 -0.000341131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002511448 0.002236349 -0.000330099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002775057 -0.004254357 0.000392457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002769785 0.004258558 0.000388189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005514742 0.000003818 0.000897875</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045427553</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006776939</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">-1000.51974066208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51979448441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053822331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978694662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007537794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51979983159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012884976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51979999146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51980006603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51980006781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51980006796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51980006801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51980006805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1000.51980007</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.962700126127e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.182830670622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.268066559179e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 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="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-100.700824 -9.967191 -9.924634 -9.922019 -9.922001 -9.918112 -9.918089 -9.916626 -9.908434 -9.908137 -9.908108 -9.906853 -9.906473 -9.906094 -9.906074 -9.179859 -7.005567 -6.991910 -6.991599 -0.809622 -0.780163 -0.765608 -0.722467 -0.690530 -0.684974 -0.674928 -0.639622 -0.580018 -0.564932 -0.547027 -0.531750 -0.520854 -0.462782 -0.457894 -0.437095 -0.419283 -0.412699 -0.409139 -0.389762 -0.385265 -0.375344 -0.369628 -0.368128 -0.353939 -0.343092 -0.324308 -0.323033 -0.314298 -0.307315 -0.295149 -0.293699 -0.282259 -0.267093 -0.239660 -0.227238 -0.223538 -0.213051 -0.051410 -0.049358 -0.039568 -0.034694 -0.013601 0.076859 0.083317 0.088012 0.095313 0.103848 0.109188 0.125893 0.128292 0.134404 0.143766 0.146526 0.146755 0.150916 0.161446 0.162192 0.174002 0.179995 0.191410 0.201558 0.215720 0.223627 0.234997 0.250284 0.261240 0.269142 0.279237 0.286451 0.294906 0.298699 0.308180 0.312795 0.314834 0.326717 0.334053 0.340326 0.341358 0.353201 0.353965 0.359860 0.369132 0.375338 0.385913 0.390046 0.398438 0.401369 0.408762 0.415609 0.416392 0.420988 0.426613 0.432047 0.444348 0.447027 0.450024 0.478864 0.483988 0.507539 0.516079 0.536135 0.544787 0.562559 0.579490 0.608595 0.613963 0.624112 0.627089 0.636376 0.663675 0.683005 0.691253 0.710534 0.712511 0.743058 0.754041 0.758333 0.793859 0.800302 0.890896 0.910614 0.912910 0.916935 0.922017 0.962563 0.963209 0.978142 1.021603 1.028802 1.038780 1.049908 1.085174 1.093761 1.137442 1.148845 1.164713 1.197232 1.224216 1.261255 1.299381 1.313153 1.350134 1.393209 1.448532 1.503455 5.876986 5.907337 5.912186 8.802980 22.266474 22.345496 22.503547 22.534822 22.551893 22.560857 22.607818 22.637829 22.672890 22.673071 22.683358 22.685263 22.767666 22.776583 217.703757</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">137.016903 15.956736 15.955654 15.953963 15.955800 15.954015 15.955815 15.955731 15.956746 15.956410 15.955556 15.956323 15.956701 15.954227 15.955967 21.398054 20.479112 20.497480 20.497482 1.850393 1.502251 2.132584 1.626159 1.611249 1.791857 1.602835 1.765461 1.587566 1.441249 1.431263 1.492667 1.357058 1.111143 1.224861 1.193740 1.440660 1.293249 1.319140 1.190036 1.442692 1.206018 1.233570 1.239153 1.373921 1.190636 1.294225 1.467315 1.131927 1.284957 1.482737 1.276172 1.782616 2.375337 1.139315 1.132019 1.366959 1.481339 1.377823 1.516532 1.366325 1.470263 2.635161 1.552798 1.065096 1.132213 1.566795 1.234479 1.093997 1.196163 1.093578 1.232721 1.265845 1.261397 1.234256 1.245398 1.286429 1.340393 1.273328 1.312608 1.296791 0.814115 1.253314 0.974319 1.117034 1.082983 1.148696 1.254960 1.347289 1.367247 1.207358 1.412841 2.170479 1.369224 1.376931 1.327282 1.405710 2.188898 1.352657 1.987789 1.841101 1.823880 1.724532 1.368919 1.561466 2.261818 1.581268 1.584148 1.726907 2.155779 2.227760 1.612013 1.870634 2.180591 1.691118 1.773715 2.493723 1.673216 1.919212 1.786424 2.528508 1.989165 2.081722 2.184533 2.506464 2.531049 3.049871 2.546752 3.200913 2.037260 1.914159 2.078569 3.181285 2.391988 2.494072 2.665703 2.210720 2.457137 2.866191 2.560100 2.684045 3.017132 2.898408 2.980409 2.968979 3.105713 2.970294 3.044000 2.912817 3.070295 3.109578 3.220809 2.978651 2.448154 3.042530 2.511584 2.546716 2.948229 2.703614 2.759354 2.784984 2.714803 2.725177 2.756990 2.921344 2.952992 16.519553 16.515961 16.580833 34.856396 57.410071 57.405304 57.410724 57.409549 57.406354 57.408240 57.405392 57.399975 57.395719 57.375054 57.396502 57.396324 57.381430 57.382628 561.911865</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.962700126127D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT703.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 12:40:25 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <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 C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.018494 -0.600973 -0.592969 0.544869 0.526751 -0.400447 -0.400736 -0.418287 -0.418574 -0.215390 -0.215301 -0.230526 -0.230451 -0.152478 -0.247683 0.229752 0.229757 0.227444 0.227453 0.243259 0.243286 0.238183 0.238217 0.253038 0.253042 0.227560 0.227564 0.232134</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="52">-9.91811 -9.91809 -9.91663 -9.90843 -9.90814 -9.90811 -9.90685 -9.90647 -9.90609 -9.90607 -9.17986 -7.00557 -6.99191 -6.99160 -0.80962 -0.78016 -0.76561 -0.72247 -0.69053 -0.68497 -0.67493 -0.63962 -0.58002 -0.56493 -0.54703 -0.53175 -0.52085 -0.46278 -0.45789 -0.43710 -0.41928 -0.41270 -0.40914 -0.38976 -0.38526 -0.37534 -0.36963 -0.36813 -0.35394 -0.34309 -0.32431 -0.32303 -0.31430 -0.30731 -0.29515 -0.29370 -0.28226 -0.26709 -0.23966 -0.22724 -0.22354 -0.21305</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.05141 -0.04936 -0.03957 -0.03469 -0.01360 0.07686 0.08332 0.08801 0.09531 0.10385 0.10919 0.12589 0.12829 0.13440 0.14377 0.14653 0.14675 0.15092 0.16145 0.16219 0.17400 0.18000 0.19141 0.20156 0.21572 0.22363 0.23500 0.25028 0.26124 0.26914 0.27924 0.28645 0.29491 0.29870 0.30818 0.31280 0.31483 0.32672 0.33405 0.34033 0.34136 0.35320 0.35397 0.35986 0.36913 0.37534 0.38591 0.39005 0.39844 0.40137 0.40876 0.41561 0.41639 0.42099 0.42661 0.43205 0.44435 0.44703 0.45002 0.47886 0.48399 0.50754 0.51608 0.53613 0.54479 0.56256 0.57949 0.60860 0.61396 0.62411 0.62709 0.63638 0.66368 0.68300 0.69125 0.71053 0.71251 0.74306 0.75404 0.75833 0.79386 0.80030 0.89090 0.91061 0.91291 0.91694 0.92202 0.96256 0.96321 0.97814 1.02160 1.02880 1.03878 1.04991 1.08517 1.09376 1.13744 1.14885 1.16471 1.19723 1.22422 1.26125 1.29938 1.31315 1.35013 1.39321 1.44853 1.50345 5.87699 5.90734 5.91219 8.80298 22.26647 22.34550 22.50355 22.53482 22.55189 22.56086 22.60782 22.63783 22.67289 22.67307 22.68336 22.68526 22.76767 22.77658 217.70376</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <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 C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.063699 -0.587035 -0.580613 0.531577 0.514397 -0.394999 -0.395149 -0.405964 -0.406081 -0.213363 -0.213323 -0.227238 -0.227210 -0.106688 -0.242312 0.226587 0.226576 0.223547 0.223537 0.237565 0.237576 0.230117 0.230132 0.252761 0.252764 0.224165 0.224167 0.228206</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">-9.24399374e-01 4.93583426e-04 1.68019034e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3496 0.0013 0.4271</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3881</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.0482 -83.2566 -101.7141</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0240 -1.0654 0.0204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7086 14.0830 -4.3744 0.0240 -1.0654 0.0204</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-259.3113 0.6320 8.7053 -36.8558 0.3769 20.0670 -34.2119 0.2554 3.5959 0.0380</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8245.3111 -559.1103 -214.0741 3.7988 10.5951 2.6963 -0.1782 67.0290 -0.3222 -1302.1740 -1483.4916 -150.2129 0.1428 20.0529 1.0527</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">-1000.5198001</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.03E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.409E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.2181022,10.4703939,-3.2522918,0.017867,-0.7921066,0.0151839</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13Cl1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9243994 0.0004936 0.168019</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.04876798"
                        y3="-0.00620168"
                        z3="-0.4838273">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000235185 -0.000000049 -0.000044685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000225072 0.000001316 0.000038159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000244154 0.000001766 -0.000049312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000300963 -0.000001367 -0.000108273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000103073 -0.000001785 0.000065553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000321698 -0.000090095 0.000104664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000320469 0.000091414 0.000101239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000139343 -0.000137622 -0.000060279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000138046 0.000138247 -0.000056901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000461551 -0.000137430 -0.000119989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000459929 0.000138364 -0.000119411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012276 0.000028038 0.000028119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010009 -0.000026926 0.000027035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000635446 -0.000000974 0.000137161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000061542 -0.000001259 0.000002380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000052642 0.000063651 0.000116190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000053317 -0.000064421 0.000118442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000050229 0.000063654 -0.000111649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000051167 -0.000065565 -0.000114826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000042224 0.000058558 -0.000024419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000042149 -0.000057709 -0.000025405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000044400 0.000056503 0.000045923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000044629 -0.000056240 0.000044849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000062881 0.000084768 0.000012000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000063139 -0.000084685 0.000010756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003385 0.000012701 -0.000003279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003280 -0.000012810 -0.000004252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000045899 -0.000000044 -0.000009790</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.01252713"
                        y3="-0.00303398"
                        z3="0.69395036"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.84060686"
                        y3="-0.00112726"
                        z3="-0.63395019"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4855782"
                        y3="-0.0038767"
                        z3="0.4378821"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.33912217"
                        y3="-0.00018385"
                        z3="-0.37377354"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.20003169"
                        y3="-1.22116055"
                        z3="0.29146558"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.20218539"
                        y3="1.21266626"
                        z3="0.29600254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.05249639"
                        y3="-1.21827429"
                        z3="-0.22819458"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05084955"
                        y3="1.21878873"
                        z3="-0.22758713"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.58477787"
                        y3="-1.23430247"
                        z3="0.01099243"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.58696217"
                        y3="1.22439872"
                        z3="0.01557336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.4366745"
                        y3="-1.22068926"
                        z3="0.05676039"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.43502488"
                        y3="1.22293349"
                        z3="0.0573945"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.25802072"
                        y3="-0.00528645"
                        z3="-0.12474566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.13334451"
                        y3="0.00155874"
                        z3="0.20215284"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.30395981"
                        y3="-0.89219376"
                        z3="1.28440827"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.30263799"
                        y3="0.8854232"
                        z3="1.28610092"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.55171551"
                        y3="-0.89001536"
                        z3="-1.22655688"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.55034882"
                        y3="0.88845958"
                        z3="-1.22483318"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.67251647"
                        y3="-2.17615499"
                        z3="0.40458963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.67634621"
                        y3="2.16815527"
                        z3="0.41267632"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.52016644"
                        y3="-2.17089046"
                        z3="-0.34738713"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.51722952"
                        y3="2.17074377"
                        z3="-0.34627384"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.12821064"
                        y3="-2.17793493"
                        z3="-0.09505792"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.13206786"
                        y3="2.16745448"
                        z3="-0.08694978"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.97168537"
                        y3="-2.17168303"
                        z3="0.16055712"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.96874097"
                        y3="2.17459863"
                        z3="0.16170656"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.20723277"
                        y3="0.00222614"
                        z3="0.42042422"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.60279999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223463</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13Cl)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.04877"
                        y3="-0.0062"
                        z3="-0.48383"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.01253"
                        y3="-0.00303"
                        z3="0.69395"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.84061"
                        y3="-0.00113"
                        z3="-0.63395"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.48558"
                        y3="-0.00388"
                        z3="0.43788"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.33912"
                        y3="-0.00018"
                        z3="-0.37377"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.20003"
                        y3="-1.22116"
                        z3="0.29147"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.20219"
                        y3="1.21267"
                        z3="0.2960"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0525"
                        y3="-1.21827"
                        z3="-0.2282"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05085"
                        y3="1.21879"
                        z3="-0.22759"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.58478"
                        y3="-1.2343"
                        z3="0.01099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.58696"
                        y3="1.2244"
                        z3="0.01557"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.43667"
                        y3="-1.22069"
                        z3="0.05676"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.43503"
                        y3="1.22293"
                        z3="0.0574"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.25802"
                        y3="-0.00529"
                        z3="-0.12475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.13335"
                        y3="0.00156"
                        z3="0.20215"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.30396"
                        y3="-0.89219"
                        z3="1.28441"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.30264"
                        y3="0.88542"
                        z3="1.2861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.55172"
                        y3="-0.89002"
                        z3="-1.22656"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.55035"
                        y3="0.88846"
                        z3="-1.22483"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.67252"
                        y3="-2.17616"
                        z3="0.40459"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.67635"
                        y3="2.16816"
                        z3="0.41268"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.52017"
                        y3="-2.17089"
                        z3="-0.34739"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.51723"
                        y3="2.17074"
                        z3="-0.34627"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.12821"
                        y3="-2.17794"
                        z3="-0.09506"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.13207"
                        y3="2.16745"
                        z3="-0.08695"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.97169"
                        y3="-2.17168"
                        z3="0.16056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.96874"
                        y3="2.1746"
                        z3="0.16171"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.20723"
                        y3="0.00223"
                        z3="0.42042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C14H13Cl"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.60279999999995</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/C14H13Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/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-18954.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=000223463-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=3GB</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">000223463</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000639 0.000144 0.007704 0.001903</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.151448e-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">917.9743073685</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="6.048768"
                                 y3="-0.006202"
                                 z3="-0.483827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.012527"
                                 y3="-0.003034"
                                 z3="0.69395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.840607"
                                 y3="-0.001127"
                                 z3="-0.63395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.485578"
                                 y3="-0.003877"
                                 z3="0.437882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.339122"
                                 y3="-0.000184"
                                 z3="-0.373774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.200032"
                                 y3="-1.221161"
                                 z3="0.291466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.202185"
                                 y3="1.212666"
                                 z3="0.296003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.052496"
                                 y3="-1.218274"
                                 z3="-0.228195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.05085"
                                 y3="1.218789"
                                 z3="-0.227587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.584778"
                                 y3="-1.234302"
                                 z3="0.010992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.586962"
                                 y3="1.224399"
                                 z3="0.015573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.436674"
                                 y3="-1.220689"
                                 z3="0.05676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.435025"
                                 y3="1.222933"
                                 z3="0.057395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.258021"
                                 y3="-0.005286"
                                 z3="-0.124746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.133345"
                                 y3="0.001559"
                                 z3="0.202153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.30396"
                                 y3="-0.892194"
                                 z3="1.284408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.302638"
                                 y3="0.885423"
                                 z3="1.286101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.551716"
                                 y3="-0.890015"
                                 z3="-1.226557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.550349"
                                 y3="0.88846"
                                 z3="-1.224833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.672516"
                                 y3="-2.176155"
                                 z3="0.40459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.676346"
                                 y3="2.168155"
                                 z3="0.412676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.520166"
                                 y3="-2.17089"
                                 z3="-0.347387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.51723"
                                 y3="2.170744"
                                 z3="-0.346274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.128211"
                                 y3="-2.177935"
                                 z3="-0.095058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.132068"
                                 y3="2.167454"
                                 z3="-0.08695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.971685"
                                 y3="-2.171683"
                                 z3="0.160557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.968741"
                                 y3="2.174599"
                                 z3="0.161707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.207233"
                                 y3="0.002226"
                                 z3="0.420424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H13Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.60279999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.174663 0.000000 6.891012 1.564940 0.000000 4.655347 1.519832 2.561243 0.000000 8.388614 2.559900 1.520934 3.909876 0.000000 4.109741 2.557586 3.404462 1.419036 4.747341 0.000000 4.109741 2.557584 3.405391 1.419025 4.747955 2.433832 0.000000 9.185177 3.401260 2.557056 4.744738 1.419098 5.278173 5.813426 0.000000 9.185277 3.401983 2.557049 4.745202 1.419092 5.813307 5.279068 2.437064 0.000000 2.797199 3.863037 4.639041 2.470389 6.063306 1.412926 2.824969 6.641602 7.078569 0.000000 2.797189 3.863044 4.639737 2.470389 6.063800 2.824970 1.412935 7.078734 6.642267 2.458706 0.000000 10.569376 4.632685 3.859548 6.057966 2.464694 6.640855 7.074808 1.413207 2.820003 8.021594 8.388020 0.000000 10.569466 4.633216 3.859549 6.058331 2.464697 7.074770 6.641506 2.820007 1.413213 8.387932 8.022096 2.443623 0.000000 1.826394 4.348316 5.123994 2.828956 6.601843 2.426294 2.426293 7.411188 7.411378 1.407892 1.407883 8.781109 8.781272 0.000000 11.203137 5.144382 4.373405 6.623122 2.852959 7.435149 7.435428 2.450127 2.450125 8.807358 8.807605 1.414348 1.414341 9.397056 0.000000 6.653480 1.106426 2.182221 2.169829 2.772568 2.713693 3.418793 3.154163 3.779918 4.106204 4.607514 4.323697 4.800523 4.856335 5.029218 0.000000 6.653420 1.106419 2.182196 2.169803 2.772499 3.419116 2.713212 3.778935 3.155163 4.607726 4.105866 4.799713 4.324379 4.856281 5.029104 1.777618 0.000000 6.700684 2.183073 1.106690 2.775998 2.171142 3.160090 3.784630 2.712634 3.419162 4.331356 4.810643 4.104771 4.603604 5.013013 4.881336 2.523159 3.086692 0.000000 6.700586 2.183058 1.106688 2.775948 2.171105 3.783419 3.161407 3.419409 2.712217 4.809642 4.332298 4.603750 4.104472 5.012923 4.881264 3.086702 2.523125 1.778476 0.000000 4.964833 2.765059 3.482111 2.180561 4.629680 1.096852 3.431683 4.862478 5.851109 2.167661 3.921760 6.193230 6.998314 3.417266 7.148648 2.515769 3.748540 3.043354 4.121652 0.000000 4.964838 2.765044 3.483714 2.180539 4.630786 3.431676 1.096849 5.851544 4.863909 3.921757 2.167676 6.998568 6.194233 3.417267 7.149150 3.747968 2.514886 4.123560 3.045854 4.344319 0.000000 8.839181 3.474512 2.758787 4.621534 2.178403 4.856994 5.844912 1.097752 3.433060 6.186758 6.996909 2.176975 3.917725 7.119215 3.442417 3.034697 4.114215 2.507663 3.742955 4.259587 6.084055 0.000000 8.839363 3.475761 2.758776 4.622375 2.178396 5.845023 4.858324 3.433059 1.097750 6.996891 6.187702 3.917719 2.176978 7.119565 3.442411 4.115735 3.036629 3.742511 2.506938 6.083856 4.261701 4.341635 0.000000 2.925082 4.743252 5.451426 3.463244 6.829837 2.186937 3.919015 7.245773 7.943187 1.094079 3.446892 8.619549 9.215105 2.176726 9.519188 4.816658 5.560952 4.984049 5.706846 2.506011 5.015769 6.653167 7.945817 0.000000 2.925069 4.743257 5.452472 3.463241 6.830609 3.919014 2.186943 7.943618 7.246658 3.446892 1.094077 9.215395 8.620211 2.176716 9.519588 5.560613 4.816170 5.708297 4.985542 5.015770 2.506032 7.946148 6.654354 4.345398 0.000000 11.249663 5.438823 4.733747 6.817077 3.454172 7.235617 7.933257 2.177936 3.916065 8.608955 9.208954 1.096084 3.438323 9.484838 2.179643 4.968681 5.693219 4.806546 5.552656 6.648683 7.943178 2.503588 5.013771 9.103488 10.087997 0.000000 11.249805 5.439616 4.733745 6.817644 3.454174 7.933431 7.236403 3.916070 2.177941 9.209018 8.609546 3.438327 1.096085 9.485098 2.179641 5.694371 4.969784 5.552409 4.806125 7.943195 6.649828 5.013778 2.503591 10.087865 9.104208 4.346283 0.000000 12.289317 6.200744 5.469222 7.692833 3.948802 8.496788 8.496997 3.444226 3.444227 9.878265 9.878455 2.182350 2.182347 10.479447 1.095846 6.032834 6.032717 5.957643 5.957568 8.175331 8.175703 4.348152 4.348151 10.575454 10.575764 2.513959 2.513961 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13Cl</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="5.568489"
                                 y3="0.000067"
                                 z3="-0.331001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.515408"
                                 y3="-0.000058"
                                 z3="0.723823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.316436"
                                 y3="-0.00019"
                                 z3="-0.62057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.987574"
                                 y3="-0.00005"
                                 z3="0.498137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.819912"
                                 y3="-0.000094"
                                 z3="-0.390785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.705733"
                                 y3="-1.216953"
                                 z3="0.367533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.706019"
                                 y3="1.216879"
                                 z3="0.369477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.535199"
                                 y3="-1.218563"
                                 z3="-0.258359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.535342"
                                 y3="1.218499"
                                 z3="-0.260356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.095883"
                                 y3="-1.229354"
                                 z3="0.115164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.096181"
                                 y3="1.229352"
                                 z3="0.117126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.92486"
                                 y3="-1.221713"
                                 z3="-0.001482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.925005"
                                 y3="1.221909"
                                 z3="-0.003459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.77084"
                                 y3="0.000022"
                                 z3="-0.008247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.625222"
                                 y3="0.000166"
                                 z3="0.128454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.818087"
                                 y3="-0.888805"
                                 z3="1.309223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.818096"
                                 y3="0.888813"
                                 z3="1.309017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.014959"
                                 y3="-0.889493"
                                 z3="-1.206244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.014924"
                                 y3="0.888983"
                                 z3="-1.206419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.176731"
                                 y3="-2.172221"
                                 z3="0.470988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.17723"
                                 y3="2.172097"
                                 z3="0.474446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.99987"
                                 y3="-2.170906"
                                 z3="-0.365718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.000122"
                                 y3="2.170727"
                                 z3="-0.369247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.642039"
                                 y3="-2.172691"
                                 z3="0.021159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.642563"
                                 y3="2.172706"
                                 z3="0.024639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.461169"
                                 y3="-2.172997"
                                 z3="0.092493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.461417"
                                 y3="2.173284"
                                 z3="0.088996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.703309"
                                 y3="0.00026"
                                 z3="0.324939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H13Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.60279999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3324123 0.1612576 0.1537826</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= 7260 NPrTT= 36399 LenC2= 6320 LenP2D= 20939.</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= 184 RedAO= T EigKep= 8.77D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 172 172 172 173 173 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">-1000.27535821146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.34977207409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074413862630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.49661260008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146840525995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.49265337221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003959227873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51765293174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024999559528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51974887880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002095947065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978744050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038561696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51980545349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018012991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978546414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019989354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978532161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978585397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978605182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978606577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978606627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978606632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.51978606630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1000.51978607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.962700684603e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.182830774492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.268066612597e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   402653184 MDV=   257681789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681789 LenY=   257647492</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=  17020 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= 402652716 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=148022815.</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= 17020 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= 8.32D-15 1.15D-09 XBig12= 4.09D+02 1.21D+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= 8.32D-15 1.15D-09 XBig12= 8.19D+01 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 5.92D-01 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 5.78D-04 3.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 1.04D-07 3.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 1.34D-11 3.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 2.02D-15 5.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 410 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 156.13 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">243.735 0.000 150.343 -17.595 -0.001 74.304</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">394.125 0.000 324.646 -45.010 0.000 115.645</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">PT1262.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 12:45:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-100.70082 -9.96719 -9.92463 -9.92202 -9.92200 -9.91811 -9.91809 -9.91662 -9.90843 -9.90814 -9.90811 -9.90685 -9.90647 -9.90609 -9.90607 -9.17986 -7.00556 -6.99191 -6.99160 -0.80962 -0.78016 -0.76561 -0.72247 -0.69053 -0.68497 -0.67493 -0.63962 -0.58002 -0.56493 -0.54703 -0.53175 -0.52085 -0.46278 -0.45789 -0.43709 -0.41928 -0.41270 -0.40914 -0.38976 -0.38526 -0.37534 -0.36963 -0.36813 -0.35394 -0.34309 -0.32431 -0.32303 -0.31430 -0.30732 -0.29515 -0.29370 -0.28226 -0.26709 -0.23966 -0.22724 -0.22354 -0.21305</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.05141 -0.04936 -0.03957 -0.03469 -0.01360 0.07686 0.08332 0.08801 0.09531 0.10385 0.10919 0.12589 0.12829 0.13441 0.14377 0.14653 0.14675 0.15091 0.16145 0.16219 0.17400 0.17999 0.19141 0.20156 0.21572 0.22363 0.23500 0.25029 0.26124 0.26914 0.27923 0.28644 0.29491 0.29870 0.30818 0.31279 0.31484 0.32672 0.33406 0.34032 0.34136 0.35320 0.35397 0.35986 0.36913 0.37534 0.38592 0.39004 0.39842 0.40136 0.40876 0.41561 0.41639 0.42099 0.42661 0.43206 0.44435 0.44703 0.45003 0.47887 0.48399 0.50755 0.51608 0.53614 0.54479 0.56256 0.57949 0.60860 0.61396 0.62411 0.62709 0.63638 0.66367 0.68300 0.69126 0.71054 0.71251 0.74306 0.75405 0.75833 0.79386 0.80031 0.89089 0.91062 0.91291 0.91694 0.92202 0.96256 0.96321 0.97814 1.02160 1.02880 1.03878 1.04990 1.08517 1.09376 1.13744 1.14884 1.16471 1.19723 1.22422 1.26125 1.29939 1.31315 1.35013 1.39321 1.44853 1.50345 5.87699 5.90734 5.91219 8.80299 22.26647 22.34550 22.50355 22.53482 22.55189 22.56086 22.60782 22.63783 22.67289 22.67307 22.68336 22.68526 22.76767 22.77658 217.70376</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 C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.063698 -0.587053 -0.580628 0.531620 0.514434 -0.394999 -0.395152 -0.405967 -0.406080 -0.213366 -0.213326 -0.227240 -0.227212 -0.106685 -0.242306 0.226585 0.226574 0.223544 0.223534 0.237559 0.237571 0.230111 0.230124 0.252759 0.252763 0.224163 0.224166 0.228205</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.063698 -0.133894 -0.133550 0.531620 0.514434 -0.157440 -0.157581 -0.175856 -0.175956 0.039393 0.039437 -0.003076 -0.003046 -0.106685 -0.014101</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">-9.27608535e-01 -2.07994101e-05 1.49277934e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43735398e+02 -2.40882961e-04 1.50343151e+02 -1.75949436e+01 -5.93896454e-04 7.43035020e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6230 0.0022 0.0026 0.0032 4.4144 16.2560 21.8185 28.4961 40.7350</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">21.7638 28.4510 40.7343 42.8932 94.6641 154.6710 235.0283 245.1170 324.8547 336.9537 375.2872 383.3866 404.0255 408.9204 482.3420 524.0375 558.3136 617.3807 627.2086 644.0602 705.1907 715.2304 756.2147 788.4711 788.7452 813.5557 831.0171 853.6820 856.9560 917.6536 948.6651 965.9878 975.7138 985.8359 990.0233 993.0169 999.6201 1003.4110 1026.2114 1072.2793 1073.3319 1106.2463 1144.3858 1172.2048 1183.5272 1186.7435 1215.4506 1218.7795 1268.2076 1270.2487 1298.3292 1324.1113 1327.2874 1375.6957 1382.0037 1395.4409 1440.0845 1473.1077 1478.4263 1483.3849 1488.7869 1586.2552 1592.8886 1600.8239 1613.6225 2987.5047 2996.8933 3036.2992 3063.2739 3112.0040 3112.6088 3125.4995 3127.8750 3130.4385 3142.6859 3161.6871 3166.3195 3169.4451</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.9336 4.5429 7.1651 3.0113 5.7284 7.1233 4.2068 4.7788 2.3776 5.0603 2.7465 8.7374 2.8186 2.8950 3.4317 2.8282 5.4351 6.3668 6.9085 4.9285 1.7398 3.8378 1.9254 5.1610 1.1874 1.7609 1.2464 1.2473 2.5105 1.5237 1.3798 1.3717 1.3935 1.6614 6.2368 1.4085 4.0774 3.7884 2.1934 2.7504 1.5250 1.3414 1.1174 1.0517 1.1235 1.1164 2.5675 2.4952 1.2351 1.4220 1.2701 1.3907 1.2565 6.8797 8.1114 2.6849 2.1743 1.3109 1.9725 2.1459 1.0998 7.3224 6.0538 6.3404 6.1744 1.0591 1.0597 1.1014 1.1050 1.0883 1.0864 1.0897 1.0897 1.0902 1.0956 1.1014 1.0948 1.0959</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0011 0.0022 0.0070 0.0033 0.0302 0.1004 0.1369 0.1692 0.1478 0.3385 0.2279 0.7567 0.2711 0.2852 0.4704 0.4576 0.9982 1.4298 1.6012 1.2045 0.5098 1.1567 0.6487 1.8904 0.4352 0.6867 0.5071 0.5356 1.0863 0.7560 0.7316 0.7541 0.7816 0.9514 3.6017 0.8183 2.4005 2.2473 1.3610 1.8632 1.0351 0.9672 0.8622 0.8514 0.9272 0.9264 2.2348 2.1838 1.1704 1.3518 1.2615 1.4366 1.3042 7.6712 9.1277 3.0804 2.6568 1.6761 2.5402 2.7821 1.4363 10.8556 9.0500 9.5732 9.4722 5.5694 5.6077 5.9827 6.1092 6.2098 6.2014 6.2721 6.2815 6.2944 6.3752 6.4869 6.4669 6.4860</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0671 0.1986 0.0603 0.0402 0.1863 0.0247 0.1800 1.0156 0.0026 1.2065 0.4066 8.8027 0.0000 0.0000 2.0018 53.4870 1.3605 0.0625 0.1075 14.3863 52.8114 6.0770 28.0263 4.0283 0.3464 68.9600 0.0004 0.0003 15.5984 2.3213 0.0541 0.0295 0.0065 0.1221 0.2389 0.1664 32.4345 8.5395 7.0338 39.3809 12.1200 0.9540 11.2122 0.1528 0.2737 0.0921 0.5020 0.3248 0.0008 10.3833 0.1617 0.0069 0.1275 0.0156 0.0101 3.5915 6.3614 11.4150 89.1233 15.5243 12.8655 0.6086 1.7625 2.6091 12.8538 1.5262 58.6029 0.1509 25.1534 6.1006 15.0831 11.8219 13.7348 7.7824 43.8827 26.9634 8.3471 0.4396</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 7.4E-4 0.0 1.0 0.0 -7.4E-4 0.0 1.0</matrix>
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                            dictRef="cc:rottemp"
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               </property>
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                             units="nonsi:hartree">-1000.281987</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1000.338436</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.787</scalar>
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                        y3="2.174599"
                        z3="0.161707"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.207233"
                        y3="0.002226"
                        z3="0.420424"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.60279999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,8,9,3,2,6,7,10,11,5,4,14,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
