<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246195</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.2352"
                        y3="-2.6276"
                        z3="-0.67093"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.36808"
                        y3="-2.43757"
                        z3="-0.70561"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.53056"
                        y3="-0.02884"
                        z3="0.81834"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.46499"
                        y3="0.3466"
                        z3="0.74098"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.89146"
                        y3="0.33691"
                        z3="-0.73553"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.77297"
                        y3="0.57123"
                        z3="-0.78266"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.11183"
                        y3="1.79911"
                        z3="-0.36005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37491"
                        y3="1.90696"
                        z3="0.50279"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.15252"
                        y3="2.01168"
                        z3="0.48123"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.66737"
                        y3="1.74126"
                        z3="-0.30968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44019"
                        y3="1.95278"
                        z3="-0.3533"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.77981"
                        y3="-0.47198"
                        z3="-0.03364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.73845"
                        y3="-0.15931"
                        z3="-0.09692"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.85249"
                        y3="-1.92985"
                        z3="-0.4642"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.92486"
                        y3="-1.60683"
                        z3="-0.52821"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.07484"
                        y3="0.80641"
                        z3="-0.8481"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.14966"
                        y3="2.54339"
                        z3="-1.17936"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.40022"
                        y3="2.89035"
                        z3="1.01461"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.34526"
                        y3="1.15534"
                        z3="1.31853"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.19901"
                        y3="1.26081"
                        z3="1.29687"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.10515"
                        y3="2.99417"
                        z3="0.99321"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.65166"
                        y3="2.37888"
                        z3="-1.2213"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.54188"
                        y3="2.07444"
                        z3="0.30425"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.29435"
                        y3="2.35858"
                        z3="0.24539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.35589"
                        y3="2.58541"
                        z3="-1.26465"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.18628"
                        y3="-0.05941"
                        z3="-1.35024"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.09225"
                        y3="0.11627"
                        z3="-1.3842"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.39434"
                        y3="-2.5159"
                        z3="0.31163"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.41688"
                        y3="-2.0358"
                        z3="-1.41287"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.47909"
                        y3="-1.66702"
                        z3="-1.48683"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.52755"
                        y3="-2.14415"
                        z3="0.23797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C9H16Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01449999999988</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/C9H16Cl2N2O2/c10-6-8(14)12-4-2-1-3-5-13-9(15)7-11/h12-13H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s1s12;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;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-19318.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=000246195.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246195</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 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="31">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 15 12 13 10 12 26 11 13 27 8 9 16 17 10 18 19 11 20 21 22 23 24 25 14 15 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7735 1.7735 1.219 1.219 1.4845 1.3914 1.016 1.4845 1.3914 1.016 1.5335 1.5335 1.1068 1.1075 1.5356 1.1089 1.1096 1.5356 1.1096 1.1089 1.1126 1.1192 1.1192 1.1126 1.5219 1.5219 1.1131 1.1089 1.1089 1.1131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">10 10 12 11 11 13 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 5 5 5 8 8 22 6 6 6 9 9 24 3 3 5 4 4 6 1 1 1 12 12 28 2 2 2 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 26 26 13 27 27 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 5 14 14 6 15 15 12 28 29 28 29 29 13 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">120.1065 115.964 121.4377 120.107 115.9635 121.439 111.1424 109.7989 109.9283 109.7975 109.9282 106.1214 112.8284 109.9308 110.1213 108.7044 109.7771 105.1883 112.8257 110.121 109.9318 109.7791 108.7065 105.1864 112.3902 108.0131 108.7241 111.088 109.5906 106.8504 112.3867 108.7266 108.0132 109.5938 111.0888 106.8474 122.3063 121.1033 116.4016 122.3053 121.1013 116.4045 111.4888 108.5436 109.076 109.2942 110.9687 107.3507 111.492 109.0759 108.5434 110.9667 109.2933 107.3506</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">12 12 12 26 26 26 10 10 26 26 13 13 13 27 27 27 11 11 27 27 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 3 5 5 5 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">8 22 23 8 22 23 3 14 3 14 9 24 25 9 24 25 4 15 4 15 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 1 28 29 1 28 29 2 30 31 2 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">100.2344 -136.8669 -21.2682 -62.1184 60.7803 176.3789 10.2475 -174.6989 171.6179 -13.3285 -100.3071 21.1989 136.7954 62.0502 -176.4437 -60.8472 -10.2439 174.7027 -171.6187 13.328 178.3036 56.7872 -58.6579 -60.0164 178.4672 63.0221 56.3708 -65.1456 179.4093 -178.3076 58.6536 -56.7896 60.0116 -63.0273 -178.4704 -56.3748 -179.4136 65.1433 72.8429 -48.3098 -166.1505 -164.949 73.8983 -43.9424 -50.387 -171.5397 70.6196 -72.8991 166.0913 48.2518 50.3299 -70.6798 171.4808 164.8918 43.8822 -73.9573 -138.523 -18.5267 99.6725 46.3595 166.3558 -75.445 138.5454 -99.6495 18.5479 -46.3373 75.4679 -166.3348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 41402 LenC2= 7320 LenP2D= 22854.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 198 RedAO= T EigKep= 2.50D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 18 out of a maximum of 162</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="87">0.00093 0.00163 0.00295 0.00307 0.00325 0.00348 0.00441 0.00484 0.01004 0.01067 0.01801 0.01825 0.03289 0.03387 0.03438 0.03555 0.03721 0.04104 0.04349 0.04761 0.04780 0.04930 0.05296 0.05362 0.06165 0.06753 0.06917 0.07485 0.08261 0.08547 0.08656 0.09536 0.09723 0.12101 0.12333 0.12438 0.12737 0.12862 0.13350 0.15219 0.16012 0.16087 0.16249 0.16289 0.18742 0.21774 0.21830 0.21918 0.21971 0.22079 0.22113 0.22402 0.22964 0.24401 0.24681 0.25093 0.26117 0.28323 0.28925 0.29072 0.29239 0.29562 0.30039 0.30334 0.31672 0.32160 0.32270 0.32291 0.32342 0.32433 0.32643 0.32685 0.32702 0.32717 0.32748 0.32838 0.32947 0.33143 0.33791 0.34404 0.42230 0.44992 0.45208 0.46876 0.47129 0.88354 0.95872</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65839950D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00272925 0.00000359 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000261 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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:double" dictRef="g:lastval" size="152">3.59355 3.59391 2.40321 2.40302 2.78735 2.58740 1.93441 2.78621 2.58809 1.93471 2.91918 2.91999 2.09643 2.10056 2.92369 2.09581 2.09183 2.92289 2.09219 2.09590 2.09102 2.08663 2.08613 2.09226 2.89247 2.89253 2.07756 2.07813 2.07794 2.07761 2.12490 2.09924 2.05869 2.12989 2.09649 2.05656 1.96184 1.90579 1.90970 1.90895 1.90841 1.86672 1.99057 1.90984 1.91977 1.88185 1.89622 1.86084 1.99115 1.91811 1.90831 1.89921 1.88081 1.86155 1.97828 1.88762 1.86903 1.92431 1.91029 1.89173 1.97914 1.86330 1.89175 1.91489 1.92153 1.89050 2.17526 2.04103 2.06682 2.17836 2.03891 2.06588 2.01042 1.84808 1.84848 1.91550 1.91528 1.92369 2.01171 1.84877 1.84776 1.91490 1.91489 1.92341 1.59868 -2.54524 -0.50980 -1.51390 0.62537 2.66080 0.01806 -3.13658 3.13129 -0.02335 -1.73416 0.37666 2.40975 1.38301 -2.78936 -0.75627 -0.01657 3.13379 -3.13427 0.01609 3.12469 1.01546 -1.02325 -1.03678 3.13718 1.09847 1.00092 -1.10830 3.13617 -3.11044 1.03443 -1.00329 1.05282 -1.08549 -3.12321 -0.98594 -3.12426 1.12121 1.10963 -1.00917 -3.08854 -3.04882 1.11557 -0.96380 -1.03848 3.12590 1.04654 -1.11338 3.08831 1.00932 1.03523 -1.04626 -3.12526 3.04739 0.96590 -1.11310 -3.11858 -1.03537 1.08105 0.03505 2.11825 -2.04851 3.13102 -1.06764 1.04780 -0.01864 2.06588 -2.10186</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">-0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00011 -0.00011 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00006 0.00000 -0.00005 -0.00002 0.00006 -0.00002 -0.00005 0.00002 0.00003 0.00007 -0.00007 -0.00004 0.00004 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00016 -0.00020 0.00000 0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00008 -0.00004 -0.00004 0.00004 0.00002 -0.00006 0.00007 -0.00001 0.00007 -0.00008 -0.00007 0.00002 0.00002 0.00005 0.00002 -0.00007 -0.00002 0.00000 0.00301 0.00311 0.00308 0.00295 0.00304 0.00301 -0.00009 0.00012 -0.00003 0.00018 -0.00116 -0.00114 -0.00115 -0.00076 -0.00074 -0.00075 0.00023 0.00009 -0.00016 -0.00030 0.00026 0.00022 0.00028 0.00022 0.00018 0.00024 0.00028 0.00024 0.00029 0.00045 0.00044 0.00046 0.00043 0.00042 0.00044 0.00042 0.00041 0.00043 0.00012 -0.00006 -0.00010 0.00010 -0.00008 -0.00012 0.00013 -0.00005 -0.00009 0.00041 0.00041 0.00043 0.00040 0.00039 0.00041 0.00041 0.00040 0.00042 -0.00047 -0.00050 -0.00056 -0.00067 -0.00069 -0.00076 0.00050 0.00053 0.00047 0.00063 0.00066 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">0.00012 0.00014 -0.00003 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00004 0.00010 -0.00007 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00007 -0.00003 -0.00003 0.00004 -0.00001 -0.00008 0.00006 0.00000 -0.00002 0.00002 -0.00008 0.00001 0.00006 0.00000 -0.00002 0.00001 -0.00015 0.00012 0.00009 -0.00002 -0.00006 -0.00003 0.00007 -0.00004 0.00005 0.00001 -0.00005 -0.00006 -0.00008 -0.00004 0.00008 0.00007 0.00002 0.00000 -0.00006 -0.00008 0.00006 0.00006 0.00002 -0.00060 -0.00057 -0.00062 -0.00055 -0.00052 -0.00057 0.00003 0.00006 -0.00002 0.00002 -0.00257 -0.00255 -0.00264 -0.00250 -0.00249 -0.00258 -0.00004 -0.00004 -0.00009 -0.00010 0.00002 -0.00007 -0.00002 0.00006 -0.00003 0.00003 0.00003 -0.00006 0.00000 0.00028 0.00018 0.00025 0.00028 0.00017 0.00025 0.00026 0.00016 0.00023 0.00000 0.00004 0.00003 0.00004 0.00008 0.00007 0.00002 0.00006 0.00005 -0.00032 -0.00019 -0.00017 -0.00026 -0.00013 -0.00011 -0.00024 -0.00012 -0.00009 0.00053 0.00045 0.00057 0.00050 0.00041 0.00054 0.00003 0.00000 0.00009 0.00004 0.00001 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">0.00001 0.00003 -0.00004 -0.00005 0.00001 0.00005 0.00001 -0.00001 0.00005 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00016 -0.00007 -0.00009 -0.00003 0.00003 -0.00003 0.00000 0.00001 0.00002 0.00009 -0.00009 -0.00005 0.00010 -0.00003 -0.00003 0.00007 -0.00004 -0.00009 0.00007 0.00000 -0.00001 -0.00001 0.00008 -0.00018 0.00006 0.00007 -0.00002 0.00003 -0.00017 0.00014 0.00010 -0.00004 -0.00007 0.00005 0.00003 -0.00008 0.00009 0.00003 -0.00011 0.00001 -0.00008 0.00003 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00006 -0.00002 0.00004 0.00002 0.00241 0.00254 0.00246 0.00239 0.00252 0.00244 -0.00007 0.00018 -0.00005 0.00020 -0.00372 -0.00369 -0.00379 -0.00326 -0.00323 -0.00333 0.00020 0.00005 -0.00025 -0.00040 0.00028 0.00015 0.00026 0.00028 0.00015 0.00027 0.00031 0.00018 0.00029 0.00073 0.00062 0.00071 0.00071 0.00060 0.00069 0.00068 0.00056 0.00066 0.00012 -0.00002 -0.00007 0.00014 0.00000 -0.00005 0.00015 0.00001 -0.00004 0.00009 0.00021 0.00026 0.00014 0.00026 0.00031 0.00016 0.00028 0.00033 0.00006 -0.00005 0.00001 -0.00017 -0.00028 -0.00022 0.00053 0.00052 0.00056 0.00067 0.00067 0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">3.59356 3.59394 2.40317 2.40297 2.78736 2.58746 1.93442 2.78620 2.58814 1.93472 2.91920 2.92002 2.09646 2.10054 2.92366 2.09581 2.09185 2.92285 2.09221 2.09589 2.09103 2.08662 2.08612 2.09229 2.89243 2.89256 2.07756 2.07811 2.07794 2.07762 2.12491 2.09922 2.05870 2.13006 2.09642 2.05647 1.96181 1.90582 1.90967 1.90895 1.90842 1.86674 1.99065 1.90975 1.91972 1.88195 1.89619 1.86081 1.99122 1.91806 1.90822 1.89928 1.88080 1.86154 1.97828 1.88770 1.86885 1.92437 1.91036 1.89171 1.97917 1.86313 1.89189 1.91499 1.92149 1.89043 2.17531 2.04106 2.06675 2.17845 2.03894 2.06577 2.01043 1.84800 1.84850 1.91549 1.91529 1.92373 2.01173 1.84877 1.84770 1.91488 1.91493 1.92343 1.60109 -2.54270 -0.50735 -1.51151 0.62789 2.66324 0.01799 -3.13640 3.13124 -0.02315 -1.73788 0.37297 2.40597 1.37975 -2.79258 -0.75959 -0.01637 3.13384 -3.13452 0.01569 3.12496 1.01561 -1.02298 -1.03650 3.13733 1.09874 1.00123 -1.10812 3.13646 -3.10971 1.03505 -1.00258 1.05354 -1.08489 -3.12252 -0.98527 -3.12369 1.12187 1.10975 -1.00919 -3.08861 -3.04867 1.11557 -0.96385 -1.03833 3.12591 1.04650 -1.11329 3.08853 1.00958 1.03537 -1.04600 -3.12495 3.04755 0.96618 -1.11277 -3.11852 -1.03542 1.08106 0.03488 2.11798 -2.04873 3.13155 -1.06712 1.04836 -0.01797 2.06655 -2.10115</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">0.000019 0.000005 0.011516 0.002729</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.084031e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 15 12 13 10 12 26 11 13 27 8 9 16 17 10 18 19 11 20 21 22 23 24 25 14 15 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9016 1.9018 1.2717 1.2716 1.475 1.3692 1.0236 1.4744 1.3696 1.0238 1.5448 1.5452 1.1094 1.1116 1.5471 1.1091 1.1069 1.5467 1.1071 1.1091 1.1065 1.1042 1.1039 1.1072 1.5306 1.5307 1.0994 1.0997 1.0996 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">10 10 12 11 11 13 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 5 5 5 8 8 22 6 6 6 9 9 24 3 3 5 4 4 6 1 1 1 12 12 28 2 2 2 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">12 26 26 13 27 27 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 5 14 14 6 15 15 12 28 29 28 29 29 13 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">121.7476 120.2778 117.9545 122.0339 120.1199 117.8321 112.4053 109.1939 109.4176 109.3746 109.3436 106.9553 114.0511 109.4259 109.9947 107.822 108.6454 106.6181 114.0844 109.8995 109.3382 108.8168 107.7622 106.6588 113.3474 108.1525 107.0877 110.255 109.4516 108.3884 113.3961 106.759 108.3892 109.715 110.0957 108.3177 124.6331 116.9426 118.4203 124.8108 116.821 118.3664 115.1884 105.8873 105.9099 109.7499 109.7377 110.2192 115.2623 105.9267 105.8691 109.7155 109.7151 110.2033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 12 12 26 26 26 10 10 26 26 13 13 13 27 27 27 11 11 27 27 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 3 5 5 5 4 4 4 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">8 22 23 8 22 23 3 14 3 14 9 24 25 9 24 25 4 15 4 15 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 1 28 29 1 28 29 2 30 31 2 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">91.5976 -145.8313 -29.2096 -86.7403 35.8308 152.4525 1.0345 -179.7127 179.4095 -1.3377 -99.3598 21.5813 138.0688 79.2406 -159.8183 -43.3308 -0.9493 179.553 -179.5803 0.922 179.0313 58.1819 -58.6278 -59.4032 179.7473 62.9376 57.3486 -63.5009 179.6894 -178.2153 59.2684 -57.4843 60.3224 -62.1939 -178.9466 -56.4904 -179.0067 64.2406 63.5769 -57.8214 -176.9603 -174.6845 63.9172 -55.2217 -59.5005 179.1011 59.9622 -63.7921 176.9473 57.8296 59.3143 -59.9464 -179.064 174.6027 55.342 -63.7757 -178.6814 -59.3226 61.9395 2.0082 121.367 -117.3709 179.394 -61.1715 60.0346 -1.0681 118.3663</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-2.235196"
                                 y3="-2.6276"
                                 z3="-0.670925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.368076"
                                 y3="-2.437571"
                                 z3="-0.705608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.530557"
                                 y3="-0.028838"
                                 z3="0.818336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.464985"
                                 y3="0.346601"
                                 z3="0.740977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.891464"
                                 y3="0.336908"
                                 z3="-0.735532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.772968"
                                 y3="0.571229"
                                 z3="-0.782661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.111826"
                                 y3="1.799107"
                                 z3="-0.360052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.374907"
                                 y3="1.906957"
                                 z3="0.502789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.152519"
                                 y3="2.011681"
                                 z3="0.481225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.667369"
                                 y3="1.741259"
                                 z3="-0.309681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.44019"
                                 y3="1.952783"
                                 z3="-0.353299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.779809"
                                 y3="-0.471975"
                                 z3="-0.033637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.738454"
                                 y3="-0.159308"
                                 z3="-0.096923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.852489"
                                 y3="-1.929853"
                                 z3="-0.464203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.924864"
                                 y3="-1.606825"
                                 z3="-0.528208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.074842"
                                 y3="0.806413"
                                 z3="-0.848104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.149655"
                                 y3="2.543394"
                                 z3="-1.179364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.400224"
                                 y3="2.890345"
                                 z3="1.014613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.345262"
                                 y3="1.155337"
                                 z3="1.31853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.199005"
                                 y3="1.260807"
                                 z3="1.296867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.105153"
                                 y3="2.994166"
                                 z3="0.99321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.651663"
                                 y3="2.378881"
                                 z3="-1.221303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.541884"
                                 y3="2.074436"
                                 z3="0.30425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.294351"
                                 y3="2.358577"
                                 z3="0.245392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.355892"
                                 y3="2.585405"
                                 z3="-1.264649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.186279"
                                 y3="-0.059409"
                                 z3="-1.350242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.092247"
                                 y3="0.116265"
                                 z3="-1.384203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.394339"
                                 y3="-2.515903"
                                 z3="0.311632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.416879"
                                 y3="-2.035797"
                                 z3="-1.412871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.47909"
                                 y3="-1.667019"
                                 z3="-1.486827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.527548"
                                 y3="-2.144152"
                                 z3="0.237969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C9H16Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01449999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16Cl2N2O2/c10-6-8(14)12-4-2-1-3-5-13-9(15)7-11/h12-13H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s1s12;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">0.74381 1.22406 0.97364 1.01227 1.08199 0.92184 1.78568 1.79988 1.80315 0.22845 0.22773 0.22735 0.70962 0.88451 0.92798 0.57606 0.91938 0.96064 0.74381 1.22406 0.97364 1.01227 1.08200 0.92183 1.78691 1.79858 1.80322 0.22838 0.22781 0.22734 0.72496 0.86831 0.92889 0.60377 0.89019 0.96201 1.13244 0.85925 0.97205 0.83623 1.08395 1.27753 1.04970 0.32268 0.40309 0.28705 1.13244 0.85925 0.97205 0.83624 1.10149 1.26115 1.04855 0.33148 0.39165 0.28968 1.15919 0.83119 0.82693 0.69671 1.06248 0.96161 1.07933 0.27981 0.13907 0.31356 1.15919 0.83119 0.82692 0.69671 1.05178 0.96887 1.08277 0.26001 0.15212 0.32026 1.17429 0.81424 0.72530 0.60227 0.87169 0.91065 0.88266 0.05447 0.18149 0.15351 1.17428 0.81421 0.72531 0.61283 0.85491 0.92708 0.88354 0.02580 0.20794 0.13268 1.17428 0.81421 0.72533 0.61279 0.85554 0.92659 0.88340 0.02567 0.20861 0.13208 1.17432 0.81426 0.72878 0.65200 0.93348 0.76844 0.92575 0.13594 0.08008 0.18979 1.17432 0.81426 0.72878 0.65204 0.92922 0.77418 0.92429 0.13325 0.08485 0.18767 1.17450 0.81423 0.79488 0.18948 0.81167 0.89351 0.80436 0.12895 0.01267 0.08251 1.17450 0.81423 0.79489 0.18946 0.81594 0.89114 0.80246 0.12591 0.01387 0.08440 1.17431 0.81406 0.72796 0.83960 0.78989 0.88698 0.98393 0.07758 0.14582 0.29412 1.17431 0.81406 0.72796 0.83959 0.80428 0.87186 0.98466 0.08952 0.13369 0.29436 0.51762 0.30225 0.51447 0.28790 0.51182 0.28488 0.51018 0.26218 0.51018 0.26223 0.51183 0.28490 0.51205 0.27832 0.50204 0.23922 0.50203 0.23918 0.51205 0.27832 0.49586 0.20002 0.49586 0.20004 0.49973 0.20525 0.50336 0.21442 0.50335 0.21442 0.49973 0.20526</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0879 1.2348 -3.8491</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0432</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.0294 -100.5761 -104.0657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0415 0.3576 -1.1340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.4723 8.9810 5.4913 -1.0415 0.3576 -1.1340</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.5817 97.0483 70.9421 -4.2506 -45.6271 -56.6511 4.1386 22.1191 32.7147 -3.1088</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6265.9736 -2128.7889 -369.8382 -114.2033 36.9914 -58.8806 -181.2522 27.1841 -162.3010 -1147.2025 -1036.9005 -410.0361 -38.1937 9.2708 -27.4989</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="-2.723604"
                                 y3="-2.398584"
                                 z3="-1.991755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.725569"
                                 y3="-2.202731"
                                 z3="-1.974565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.067074"
                                 y3="-0.248729"
                                 z3="1.205803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.20303"
                                 y3="0.102017"
                                 z3="1.051651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.857277"
                                 y3="0.348315"
                                 z3="-0.704976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.71078"
                                 y3="0.551735"
                                 z3="-0.695369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.125576"
                                 y3="1.817695"
                                 z3="-0.348554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.422271"
                                 y3="2.075744"
                                 z3="0.450375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.144165"
                                 y3="2.157898"
                                 z3="0.463628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.718952"
                                 y3="1.769755"
                                 z3="-0.336176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.464919"
                                 y3="1.954937"
                                 z3="-0.315331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.511536"
                                 y3="-0.544662"
                                 z3="0.100774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.550012"
                                 y3="-0.25878"
                                 z3="0.021883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.604278"
                                 y3="-2.003433"
                                 z3="-0.353329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.736114"
                                 y3="-1.705504"
                                 z3="-0.442094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.091929"
                                 y3="0.751991"
                                 z3="-0.654945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.139376"
                                 y3="2.422761"
                                 z3="-1.28091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.457653"
                                 y3="3.13935"
                                 z3="0.762612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.421026"
                                 y3="1.473099"
                                 z3="1.378896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.176265"
                                 y3="1.546873"
                                 z3="1.386331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.100905"
                                 y3="3.218283"
                                 z3="0.785832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.75532"
                                 y3="2.371726"
                                 z3="-1.263915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5950"
                                 y3="2.031003"
                                 z3="0.28313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.318348"
                                 y3="2.269501"
                                 z3="0.310272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.462357"
                                 y3="2.5707"
                                 z3="-1.235474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.438402"
                                 y3="-0.003526"
                                 z3="-1.570193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.232278"
                                 y3="0.147383"
                                 z3="-1.505131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.143962"
                                 y3="-2.657351"
                                 z3="0.401107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.658159"
                                 y3="-2.279406"
                                 z3="-0.503365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.789497"
                                 y3="-1.877713"
                                 z3="-0.70638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.427856"
                                 y3="-2.394048"
                                 z3="0.357665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C9H16Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01449999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16Cl2N2O2/c10-6-8(14)12-4-2-1-3-5-13-9(15)7-11/h12-13H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s1s12;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.452719 0.000000 4.080584 7.750669 0.000000 7.968287 4.080777 8.278974 0.000000 3.036301 6.268003 2.339048 7.279721 0.000000 6.318032 3.037046 7.084808 2.341183 5.571780 0.000000 5.217937 5.190064 4.713974 4.862197 3.122227 3.125356 0.000000 5.260901 6.433527 3.601226 5.991757 2.525487 4.551642 1.544764 0.000000 6.461430 5.240297 5.787892 3.732167 4.544421 2.525334 1.545193 2.567786 0.000000 4.485088 6.935977 2.875658 7.254050 1.475005 5.576251 2.593849 1.547149 3.964091 0.000000 6.977415 4.484106 7.059528 2.884958 5.573045 1.474399 2.594341 3.963730 1.546726 5.187220 0.000000 2.904573 6.779211 1.271726 7.799801 1.369196 6.368136 4.152994 3.369537 5.395466 2.485084 6.491469 0.000000 6.927609 2.905936 7.708552 1.271624 6.476901 1.369561 4.237797 5.509738 3.438541 6.598718 2.488309 7.067774 0.000000 1.901623 6.537208 2.392501 8.207372 2.492466 6.820985 5.167438 4.695400 6.366460 3.875700 7.246054 1.530629 7.373498 0.000000 6.679055 1.901817 8.107250 2.390903 6.910867 2.492105 5.228224 6.457807 4.739662 7.331884 3.876962 7.360074 1.530660 7.346972 0.000000 4.317279 4.290697 4.501733 4.667078 2.795104 2.810145 1.109384 2.178041 2.180759 2.835261 2.846031 3.734452 3.839726 4.474364 4.553954 0.000000 5.516240 5.484910 5.361661 5.448228 3.467277 3.459333 1.111567 2.182565 2.181982 2.823677 2.816657 4.699586 4.743365 5.697117 5.724124 1.784812 0.000000 6.313310 7.316374 4.299370 6.430573 3.450020 5.118329 2.180801 1.109055 2.796802 2.161943 4.236906 4.269474 6.096940 5.683445 7.204106 3.094213 2.535219 0.000000 5.296029 6.477011 3.161681 5.798013 2.769562 4.714160 2.186555 1.106947 2.808357 2.171195 4.266514 3.174144 5.436185 4.455723 6.325789 2.534364 3.101459 1.776947 0.000000 6.495158 5.268349 5.545213 3.370597 4.698890 2.771012 2.185855 2.812136 1.107141 4.264906 2.173200 5.291754 3.279752 6.203603 4.524811 2.531198 3.100365 3.140467 2.598349 0.000000 7.341053 6.296565 6.237352 4.405106 5.111402 3.449077 2.180077 2.790044 1.109101 4.236560 2.160819 5.991968 4.321078 7.120587 5.718025 3.095366 2.538223 2.559881 3.123704 1.777608 0.000000 4.825620 7.174317 3.832361 7.676722 2.101665 5.789116 2.839083 2.191670 4.270377 1.106522 5.322070 3.307500 6.951982 4.548836 7.709598 3.176167 2.616497 2.525866 3.093917 4.812645 4.448437 0.000000 5.055262 7.935445 2.504268 8.069751 2.086151 6.550462 3.532907 2.179615 4.744299 1.104197 6.089874 2.583461 7.507500 4.084341 8.260307 3.845434 3.813270 2.454911 2.497624 4.921017 4.869689 1.792903 0.000000 7.974681 5.056949 7.854166 2.455666 6.546757 2.081147 3.535363 4.746646 2.182440 6.092342 1.103934 7.389907 2.555199 8.162174 4.067093 3.855447 3.809358 4.875596 4.923198 2.503720 2.458333 6.275186 6.917514 0.000000 7.222183 4.837477 7.519474 3.788837 5.789553 2.104672 2.837435 4.263497 2.189745 5.319418 1.107174 6.868656 3.281752 7.648851 4.531868 3.188901 2.606331 4.436462 4.808359 3.094530 2.521625 5.221547 6.268094 1.792421 0.000000 2.448542 5.627310 3.227824 7.140996 1.023645 5.252400 3.187226 3.072227 4.652201 2.178539 5.427045 2.058294 6.201691 2.615273 6.503383 2.629528 3.355007 4.035036 3.451463 4.920426 5.334566 2.415794 2.985269 6.468615 5.545819 0.000000 5.592810 2.446782 6.869345 3.228476 5.155986 1.023806 3.112408 4.571467 3.016980 5.339778 2.176464 6.004104 2.057466 6.325982 2.612424 2.547608 3.294292 5.264040 4.839603 3.381462 3.994865 5.466445 6.379896 2.996435 2.449105 4.673570 0.000000 2.443246 6.348377 2.702060 7.874999 3.215531 6.765981 5.449650 5.036748 6.448144 4.508158 7.296988 2.165356 7.120832 1.099397 6.996602 4.696143 6.137121 6.047815 4.580960 6.108234 7.258787 5.311775 4.711477 8.126720 7.838477 3.380329 6.356432 0.000000 2.443770 7.529259 2.719243 9.306445 3.191981 7.896422 6.111834 5.508894 7.368290 4.492681 8.288743 2.165424 8.469527 1.099698 8.414091 5.482955 6.567674 6.419412 5.301248 7.228545 8.065571 5.082544 4.508715 9.218418 8.646459 3.353367 7.373667 1.803803 0.000000 7.640038 2.444122 9.205916 2.711817 7.964192 3.197406 6.159710 7.453454 5.562690 8.355710 4.499532 8.446045 2.165095 8.402137 1.099600 5.544936 6.566426 8.145904 7.358459 5.400248 6.465415 8.677145 9.303601 4.516331 5.048158 7.516733 3.358331 8.048238 9.458371 0.000000 6.584851 2.443176 7.841920 2.704229 6.939212 3.209473 5.555575 6.596315 5.093789 7.456670 4.504869 7.186195 2.164958 7.078772 1.099423 4.828233 6.213833 7.392610 6.285650 4.653888 6.090673 7.973318 8.301033 4.665076 5.302736 6.621497 3.370207 6.577234 8.132537 1.803569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4885529 0.2121138 0.1621205</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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 41402 LenC2= 7288 LenP2D= 22712.</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= 198 RedAO= T EigKep= 2.56D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">-1531.33893250505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.03524350053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.303689004520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.53496940227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499725901738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.56961005931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034640657037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.67497766566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105367606354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68749716906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012519503402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68874772449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001250555422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68878722237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039497881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863931579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000147906573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863897835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000337448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863952987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000551528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863965709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863973165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863973453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863973466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863973468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.68863973473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1531.68863973</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.526821134817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.031044466284e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.764083021027e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.45768061e-02 4.85796829e-01 -1.51434591e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039867298 -0.021377679 -0.008550224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038121580 -0.024638181 -0.007835644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043888305 0.021530629 0.049695714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042827744 0.025217450 0.048877788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001300765 0.008784123 0.008287907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000742888 0.008926984 0.008229273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007668 0.000939909 0.003150256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001974609 0.001397229 0.002697527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760428 0.001537165 0.002571246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013486684 0.002235451 0.000464444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013350820 0.003405607 0.000166896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034450684 -0.009922125 -0.046391092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034329368 -0.012873995 -0.045760268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039831756 0.002066936 0.005956361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039592414 0.005403129 0.005250547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139819 -0.003245421 -0.000312837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000127642 0.002163309 -0.000236409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001703 0.001311785 -0.002168741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001228790 -0.000310411 -0.001982034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297324 -0.000195082 -0.001977941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001146308 0.001217691 -0.002155271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001765805 -0.000748083 0.002758477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005608381 -0.007604889 -0.006491329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005037491 -0.008067545 -0.006412632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001753435 -0.000883870 0.002824848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824324 -0.006938578 -0.003329063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235515 -0.007037926 -0.003274879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004704270 0.007289911 -0.004136469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003128108 0.001918306 0.002038958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003232607 0.001637923 0.002093089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005374823 0.006860246 -0.004048499</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049695714</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016546531</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71521943048</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71557514166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355711174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71557477529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000366370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71557537146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71581000644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234634982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71580897488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001031565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71581032119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001346311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71581034545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71581040484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71581040671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71581040679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71581040683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71581040681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1531.71581041</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.526166877537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.979573383159e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.738718146209e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-100.708114 -100.707634 -18.748429 -18.747821 -14.041543 -14.040892 -10.019123 -10.018789 -9.974483 -9.973994 -9.946054 -9.944903 -9.908945 -9.907931 -9.907511 -9.186722 -9.186244 -7.012223 -7.011740 -6.999403 -6.998929 -6.998400 -6.997924 -0.961275 -0.960642 -0.860803 -0.860100 -0.783934 -0.783247 -0.738648 -0.700152 -0.667545 -0.653071 -0.628516 -0.577694 -0.557989 -0.541817 -0.524025 -0.482804 -0.476803 -0.445173 -0.440666 -0.435107 -0.428545 -0.415809 -0.402896 -0.395526 -0.386969 -0.378756 -0.368996 -0.366228 -0.353946 -0.352583 -0.335637 -0.335108 -0.323797 -0.306324 -0.300160 -0.299536 -0.283574 -0.282552 -0.271567 -0.270601 -0.231863 -0.228272 -0.219551 -0.219168 -0.047766 -0.047085 -0.035831 -0.034633 0.049509 0.057270 0.075701 0.079120 0.090750 0.098675 0.100402 0.116743 0.126805 0.127261 0.130844 0.136029 0.137109 0.148096 0.156546 0.166362 0.169344 0.170937 0.174020 0.174926 0.192227 0.207762 0.209168 0.218432 0.232103 0.238915 0.244637 0.250396 0.253204 0.265934 0.266162 0.281676 0.284743 0.295670 0.305548 0.312137 0.313846 0.328129 0.335163 0.361843 0.368316 0.370758 0.377791 0.397119 0.400490 0.416488 0.447690 0.456301 0.470119 0.477885 0.484744 0.500433 0.506740 0.507780 0.543559 0.563999 0.592475 0.593779 0.601168 0.604294 0.633606 0.645758 0.673689 0.686429 0.690118 0.706049 0.721319 0.752960 0.770213 0.789878 0.809031 0.816225 0.831578 0.833917 0.843945 0.867869 0.871801 0.882950 0.922235 0.930295 0.938067 0.960514 0.987592 0.993637 1.017125 1.042979 1.046731 1.060129 1.067983 1.069377 1.111031 1.111954 1.136850 1.189844 1.190926 1.211866 1.220250 1.268986 1.272780 1.398954 1.431939 1.439133 1.658453 1.668527 5.880314 5.882514 5.898195 5.900259 5.913890 5.914566 8.669539 8.670441 22.365732 22.368016 22.470067 22.550656 22.556613 22.556957 22.599211 22.644513 22.660214 31.460061 31.461019 41.534014 41.536201 217.545956 217.547050</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">137.017116 137.017116 29.117837 29.117868 22.045700 22.045716 15.958379 15.958435 15.956449 15.956462 15.958862 15.958775 15.958419 15.957653 15.957664 21.398421 21.398421 20.480260 20.480277 20.496637 20.496627 20.498227 20.498217 2.444550 2.445859 2.116301 2.122027 2.486381 2.505049 1.495085 1.706453 2.036903 2.000009 1.638446 1.566068 1.468407 1.545822 1.439603 1.266624 1.333182 1.134577 1.128918 1.209330 1.569576 1.500880 1.146156 1.213101 1.656434 1.691863 1.512560 1.439721 2.206115 2.127315 1.461016 1.587043 1.262025 1.270615 1.474621 1.131299 2.321555 2.294889 2.276104 2.278118 2.040330 2.020361 2.393482 2.389127 2.587009 2.594860 2.120414 2.123192 1.429396 1.326339 1.381834 1.204756 1.150175 1.061299 1.241914 1.259892 1.322115 1.316054 1.271613 1.130567 1.221698 1.328808 1.141559 1.546565 1.295325 1.317260 1.466858 1.464956 1.269651 1.722968 1.581111 1.609007 1.777783 1.449113 1.437880 1.208778 1.222023 1.445886 1.437794 1.462599 1.506393 1.496845 1.323538 1.897039 1.811271 1.836131 1.997163 1.770062 2.125223 1.970770 1.548214 2.770758 2.613635 2.386482 2.031856 2.483241 2.401548 2.723171 2.647867 2.968816 2.145644 2.217965 2.001406 2.398064 2.730967 2.993426 2.310538 2.463930 2.475176 2.268879 2.493560 3.067962 3.008168 2.446246 3.049545 2.977634 2.732908 2.633073 2.648422 2.976053 2.931304 2.837285 2.942398 2.902339 2.844679 2.975387 2.940621 3.026606 2.985196 3.158197 2.946484 2.986162 2.918958 2.783150 2.974320 2.633225 2.599497 2.600887 2.662574 2.690607 2.705080 2.910032 2.903265 2.666481 2.803468 2.972463 2.929715 3.460585 3.370273 2.996522 5.093471 5.054928 16.520191 16.519239 16.560167 16.560933 16.528210 16.528500 34.773465 34.774204 57.409609 57.409596 57.415703 57.408344 57.382978 57.383625 57.397779 57.385923 57.372261 80.074037 80.074343 105.845986 105.845699 561.746063 561.747054</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.526166877537D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3338.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-30T07:31:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.008038 -0.007988 -0.223969 -0.223962 -0.349865 -0.349829 -0.370561 -0.358590 -0.358487 -0.402838 -0.402857 0.293252 0.293210 -0.734248 -0.734283 0.180133 0.197630 0.203292 0.227644 0.227596 0.203274 0.209628 0.258744 0.258785 0.209627 0.304117 0.304101 0.295022 0.282219 0.282226 0.295014</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="62">-14.04089 -10.01912 -10.01879 -9.97448 -9.97399 -9.94605 -9.94490 -9.90894 -9.90793 -9.90751 -9.18672 -9.18624 -7.01222 -7.01174 -6.99940 -6.99893 -6.99840 -6.99792 -0.96128 -0.96064 -0.86080 -0.86010 -0.78393 -0.78325 -0.73865 -0.70015 -0.66755 -0.65307 -0.62852 -0.57769 -0.55799 -0.54182 -0.52403 -0.48280 -0.47680 -0.44517 -0.44067 -0.43511 -0.42855 -0.41581 -0.40290 -0.39553 -0.38697 -0.37876 -0.36900 -0.36623 -0.35395 -0.35258 -0.33564 -0.33511 -0.32380 -0.30632 -0.30016 -0.29954 -0.28357 -0.28255 -0.27157 -0.27060 -0.23186 -0.22827 -0.21955 -0.21917</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.04777 -0.04708 -0.03583 -0.03463 0.04951 0.05727 0.07570 0.07912 0.09075 0.09868 0.10040 0.11674 0.12681 0.12726 0.13084 0.13603 0.13711 0.14810 0.15655 0.16636 0.16934 0.17094 0.17402 0.17493 0.19223 0.20776 0.20917 0.21843 0.23210 0.23891 0.24464 0.25040 0.25320 0.26593 0.26616 0.28168 0.28474 0.29567 0.30555 0.31214 0.31385 0.32813 0.33516 0.36184 0.36832 0.37076 0.37779 0.39712 0.40049 0.41649 0.44769 0.45630 0.47012 0.47789 0.48474 0.50043 0.50674 0.50778 0.54356 0.56400 0.59248 0.59378 0.60117 0.60429 0.63361 0.64576 0.67369 0.68643 0.69012 0.70605 0.72132 0.75296 0.77021 0.78988 0.80903 0.81622 0.83158 0.83392 0.84394 0.86787 0.87180 0.88295 0.92224 0.93030 0.93807 0.96051 0.98759 0.99364 1.01712 1.04298 1.04673 1.06013 1.06798 1.06938 1.11103 1.11195 1.13685 1.18984 1.19093 1.21187 1.22025 1.26899 1.27278 1.39895 1.43194 1.43913 1.65845 1.66853 5.88031 5.88251 5.89819 5.90026 5.91389 5.91457 8.66954 8.67044 22.36573 22.36802 22.47007 22.55066 22.55661 22.55696 22.59921 22.64451 22.66021 31.46006 31.46102 41.53401 41.53620 217.54596 217.54705</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">10  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">11  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">12  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">13  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">0.74383 1.22403 0.97413 1.01200 1.08283 0.92736 1.79864 1.80117 1.78747 0.22816 0.22790 0.22896 0.86541 0.89720 0.72380 0.90015 0.97587 0.68548 0.74383 1.22403 0.97413 1.01201 1.08280 0.92742 1.79710 1.80071 1.78946 0.22825 0.22795 0.22882 0.84607 0.89128 0.74902 0.87031 0.96691 0.72484 1.13254 0.85917 0.97485 0.86370 1.06926 1.26580 1.03440 0.36711 0.43245 0.26462 1.13254 0.85917 0.97499 0.86298 1.08592 1.24793 1.03570 0.35920 0.42467 0.28123 1.15917 0.83118 0.82814 0.68533 1.10890 0.96852 1.03335 0.39177 0.12412 0.21594 1.15917 0.83118 0.82808 0.68560 1.08173 0.97809 1.05102 0.33642 0.14240 0.25378 1.17430 0.81427 0.72390 0.61085 0.86079 0.91469 0.88095 0.04957 0.19642 0.14942 1.17430 0.81423 0.72553 0.61675 0.84628 0.92095 0.89011 0.02814 0.18950 0.15172 1.17430 0.81423 0.72559 0.61602 0.84708 0.92132 0.88850 0.02643 0.18849 0.15010 1.17432 0.81425 0.73162 0.64374 0.93588 0.75896 0.93753 0.13845 0.07179 0.19876 1.17431 0.81425 0.73109 0.64570 0.93386 0.76375 0.93652 0.13046 0.07585 0.19676 1.17454 0.81427 0.79481 0.20081 0.77179 0.88478 0.83070 0.14029 0.04310 0.06209 1.17454 0.81427 0.79502 0.19991 0.78842 0.87935 0.81887 0.12940 0.04432 0.07388 1.17448 0.81401 0.73777 0.82233 0.92434 0.91275 0.75540 0.22802 0.16358 0.12238 1.17449 0.81401 0.73800 0.82057 0.90241 0.90610 0.78377 0.21421 0.16068 0.13911 0.51407 0.27739 0.51325 0.30291 0.51195 0.28501 0.51141 0.25558 0.51151 0.26105 0.51183 0.28653 0.51407 0.27233 0.50882 0.23261 0.50822 0.23198 0.51374 0.27204 0.48627 0.19255 0.48641 0.19264 0.50466 0.20039 0.50452 0.19957 0.50454 0.19957 0.50468 0.20030</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.084391 -0.084963 -0.263921 -0.264340 -0.346424 -0.347468 -0.375157 -0.357496 -0.352062 -0.405308 -0.402539 0.282826 0.282010 -0.655049 -0.653341 0.208543 0.183848 0.203033 0.233008 0.227449 0.201645 0.213608 0.258575 0.259797 0.214220 0.321175 0.320953 0.294943 0.295916 0.295895 0.295012</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.34743537e-01 7.74476236e-01 -1.08501136e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3425 1.9685 -2.7578</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4056</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.7963 -96.9112 -112.7937</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6991 0.5434 -8.1192</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.2959 13.5892 -2.2933 -1.6991 0.5434 -8.1192</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.5283 78.7976 148.1723 0.1362 -10.1297 -18.4904 5.6437 36.0911 71.4338 -1.8362</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5861.2318 -2015.1553 -921.4760 -113.2018 -0.2569 -59.4922 -413.9738 25.0784 -382.3253 -1132.7006 -1239.2880 -518.6186 -158.6706 1.1994 -32.7855</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">-1531.7158104</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.807E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.983E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.3982301,10.1032438,-1.7050137,-1.263244,0.4040369,-6.0364383</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H16Cl2N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1347435 0.7744762 -1.0850114</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="-2.72360444"
                        y3="-2.39858376"
                        z3="-1.99175531">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000055 0.000001140 0.000009505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002005 0.000002250 0.000004103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011195 -0.000003166 -0.000001963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002925 -0.000010294 -0.000004331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003159 -0.000001196 -0.000003543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000813 0.000004437 0.000018721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000834 -0.000000050 0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007063 0.000013180 -0.000007318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010942 0.000002493 -0.000011092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004714 0.000002855 -0.000002655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017728 -0.000001574 -0.000008442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020347 -0.000000039 0.000002438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029982 0.000014036 -0.000004873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003201 -0.000000294 -0.000002005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004630 -0.000008397 -0.000001540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003593 -0.000003232 0.000000943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000150 0.000001992 0.000003107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007912 -0.000000297 0.000002221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000897 -0.000000985 0.000003917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001400 -0.000001734 0.000002706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003849 -0.000001080 -0.000002105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003754 -0.000003768 0.000000773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001536 -0.000010121 0.000001553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000851 -0.000010873 0.000005324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009581 0.000011323 0.000003076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002612 0.000000500 -0.000009395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009540 -0.000009544 0.000005597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006379 0.000001978 -0.000002774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001923 0.000008149 -0.000002117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000202 0.000003814 0.000000195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005418 -0.000001500 -0.000000028</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.72556856"
                        y3="-2.20273143"
                        z3="-1.97456538"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.06707439"
                        y3="-0.24872921"
                        z3="1.2058028"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.20302997"
                        y3="0.10201689"
                        z3="1.05165132"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.85727711"
                        y3="0.34831548"
                        z3="-0.70497552"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.71077988"
                        y3="0.55173519"
                        z3="-0.69536882"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12557593"
                        y3="1.81769528"
                        z3="-0.34855447"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42227145"
                        y3="2.07574404"
                        z3="0.45037512"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.14416542"
                        y3="2.15789759"
                        z3="0.46362845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7189519"
                        y3="1.76975531"
                        z3="-0.33617559"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.46491943"
                        y3="1.95493709"
                        z3="-0.31533088"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51153645"
                        y3="-0.54466191"
                        z3="0.10077419"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55001243"
                        y3="-0.25877959"
                        z3="0.02188335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.60427821"
                        y3="-2.00343306"
                        z3="-0.35332931"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73611386"
                        y3="-1.70550373"
                        z3="-0.44209385"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.09192929"
                        y3="0.75199108"
                        z3="-0.65494499"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.13937612"
                        y3="2.42276063"
                        z3="-1.28090971"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.45765323"
                        y3="3.13935018"
                        z3="0.76261223"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.42102579"
                        y3="1.47309923"
                        z3="1.37889568"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17626528"
                        y3="1.54687325"
                        z3="1.38633073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.10090494"
                        y3="3.21828326"
                        z3="0.78583183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.75532038"
                        y3="2.37172567"
                        z3="-1.26391512"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.59500005"
                        y3="2.03100331"
                        z3="0.28312995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.31834824"
                        y3="2.26950133"
                        z3="0.31027181"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.46235661"
                        y3="2.57069968"
                        z3="-1.23547442"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.43840231"
                        y3="-0.00352569"
                        z3="-1.57019255"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.23227785"
                        y3="0.14738328"
                        z3="-1.50513112"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.14396174"
                        y3="-2.65735098"
                        z3="0.40110718"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.65815885"
                        y3="-2.27940584"
                        z3="-0.50336452"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.78949703"
                        y3="-1.87771331"
                        z3="-0.70638048"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.42785615"
                        y3="-2.39404827"
                        z3="0.35766539"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01449999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16Cl2N2O2/c10-6-8(14)12-4-2-1-3-5-13-9(15)7-11/h12-13H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s1s12;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000246195</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H16Cl2N2O2)]</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="-2.7236"
                        y3="-2.39858"
                        z3="-1.99176"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.72557"
                        y3="-2.20273"
                        z3="-1.97457"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.06707"
                        y3="-0.24873"
                        z3="1.2058"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.20303"
                        y3="0.10202"
                        z3="1.05165"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.85728"
                        y3="0.34832"
                        z3="-0.70498"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.71078"
                        y3="0.55174"
                        z3="-0.69537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.12558"
                        y3="1.8177"
                        z3="-0.34855"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42227"
                        y3="2.07574"
                        z3="0.45038"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.14417"
                        y3="2.1579"
                        z3="0.46363"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.71895"
                        y3="1.76976"
                        z3="-0.33618"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.46492"
                        y3="1.95494"
                        z3="-0.31533"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.51154"
                        y3="-0.54466"
                        z3="0.10077"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55001"
                        y3="-0.25878"
                        z3="0.02188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.60428"
                        y3="-2.00343"
                        z3="-0.35333"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73611"
                        y3="-1.7055"
                        z3="-0.44209"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.09193"
                        y3="0.75199"
                        z3="-0.65495"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.13938"
                        y3="2.42276"
                        z3="-1.28091"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.45765"
                        y3="3.13935"
                        z3="0.76261"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.42103"
                        y3="1.4731"
                        z3="1.3789"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17627"
                        y3="1.54687"
                        z3="1.38633"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.10091"
                        y3="3.21828"
                        z3="0.78583"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.75532"
                        y3="2.37173"
                        z3="-1.26392"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5950"
                        y3="2.0310"
                        z3="0.28313"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.31835"
                        y3="2.2695"
                        z3="0.31027"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.46236"
                        y3="2.5707"
                        z3="-1.23547"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4384"
                        y3="-0.00353"
                        z3="-1.57019"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.23228"
                        y3="0.14738"
                        z3="-1.50513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.14396"
                        y3="-2.65735"
                        z3="0.40111"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.65816"
                        y3="-2.27941"
                        z3="-0.50337"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.7895"
                        y3="-1.87771"
                        z3="-0.70638"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.42786"
                        y3="-2.39405"
                        z3="0.35767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C9H16Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01449999999988</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/C9H16Cl2N2O2/c10-6-8(14)12-4-2-1-3-5-13-9(15)7-11/h12-13H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s1s12;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;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-20228.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=000246195-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000246195</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 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="31">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000095 0.000033 0.083602 0.030874</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.083889e-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">1182.9726008285</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-2.723604"
                                 y3="-2.398584"
                                 z3="-1.991755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.725569"
                                 y3="-2.202731"
                                 z3="-1.974565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.067074"
                                 y3="-0.248729"
                                 z3="1.205803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.20303"
                                 y3="0.102017"
                                 z3="1.051651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.857277"
                                 y3="0.348315"
                                 z3="-0.704976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.71078"
                                 y3="0.551735"
                                 z3="-0.695369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.125576"
                                 y3="1.817695"
                                 z3="-0.348554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.422271"
                                 y3="2.075744"
                                 z3="0.450375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.144165"
                                 y3="2.157898"
                                 z3="0.463628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.718952"
                                 y3="1.769755"
                                 z3="-0.336176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.464919"
                                 y3="1.954937"
                                 z3="-0.315331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.511536"
                                 y3="-0.544662"
                                 z3="0.100774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.550012"
                                 y3="-0.25878"
                                 z3="0.021883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.604278"
                                 y3="-2.003433"
                                 z3="-0.353329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.736114"
                                 y3="-1.705504"
                                 z3="-0.442094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.091929"
                                 y3="0.751991"
                                 z3="-0.654945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.139376"
                                 y3="2.422761"
                                 z3="-1.28091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.457653"
                                 y3="3.13935"
                                 z3="0.762612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.421026"
                                 y3="1.473099"
                                 z3="1.378896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.176265"
                                 y3="1.546873"
                                 z3="1.386331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.100905"
                                 y3="3.218283"
                                 z3="0.785832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.75532"
                                 y3="2.371726"
                                 z3="-1.263915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5950"
                                 y3="2.031003"
                                 z3="0.28313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.318348"
                                 y3="2.269501"
                                 z3="0.310272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.462357"
                                 y3="2.5707"
                                 z3="-1.235474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.438402"
                                 y3="-0.003526"
                                 z3="-1.570193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.232278"
                                 y3="0.147383"
                                 z3="-1.505131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.143962"
                                 y3="-2.657351"
                                 z3="0.401107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.658159"
                                 y3="-2.279406"
                                 z3="-0.503365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.789497"
                                 y3="-1.877713"
                                 z3="-0.70638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.427856"
                                 y3="-2.394048"
                                 z3="0.357665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C9H16Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01449999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16Cl2N2O2/c10-6-8(14)12-4-2-1-3-5-13-9(15)7-11/h12-13H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s1s12;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.452719 0.000000 4.080584 7.750669 0.000000 7.968286 4.080777 8.278974 0.000000 3.036301 6.268003 2.339048 7.279721 0.000000 6.318032 3.037045 7.084808 2.341182 5.571780 0.000000 5.217937 5.190064 4.713973 4.862197 3.122228 3.125356 0.000000 5.260901 6.433526 3.601226 5.991756 2.525488 4.551642 1.544764 0.000000 6.461429 5.240297 5.787892 3.732167 4.544421 2.525335 1.545193 2.567785 0.000000 4.485088 6.935977 2.875658 7.254050 1.475005 5.576252 2.593849 1.547150 3.964091 0.000000 6.977415 4.484105 7.059527 2.884958 5.573045 1.474399 2.594341 3.963729 1.546726 5.187219 0.000000 2.904572 6.779211 1.271726 7.799801 1.369195 6.368135 4.152993 3.369537 5.395465 2.485084 6.491468 0.000000 6.927608 2.905935 7.708552 1.271625 6.476901 1.369560 4.237796 5.509737 3.438542 6.598717 2.488309 7.067773 0.000000 1.901623 6.537208 2.392501 8.207371 2.492466 6.820985 5.167437 4.695400 6.366459 3.875699 7.246053 1.530628 7.373497 0.000000 6.679054 1.901816 8.107250 2.390903 6.910867 2.492105 5.228224 6.457807 4.739663 7.331884 3.876962 7.360074 1.530660 7.346972 0.000000 4.317279 4.290696 4.501733 4.667077 2.795104 2.810145 1.109384 2.178041 2.180759 2.835261 2.846030 3.734452 3.839725 4.474364 4.553954 0.000000 5.516240 5.484911 5.361661 5.448228 3.467277 3.459333 1.111568 2.182565 2.181981 2.823677 2.816657 4.699586 4.743365 5.697117 5.724125 1.784813 0.000000 6.313310 7.316373 4.299369 6.430573 3.450020 5.118329 2.180801 1.109054 2.796801 2.161944 4.236905 4.269474 6.096940 5.683444 7.204106 3.094213 2.535219 0.000000 5.296029 6.477011 3.161680 5.798014 2.769563 4.714160 2.186555 1.106948 2.808357 2.171195 4.266514 3.174144 5.436185 4.455723 6.325790 2.534365 3.101460 1.776947 0.000000 6.495158 5.268348 5.545212 3.370597 4.698890 2.771013 2.185855 2.812136 1.107142 4.264906 2.173200 5.291753 3.279752 6.203602 4.524812 2.531198 3.100365 3.140467 2.598349 0.000000 7.341053 6.296564 6.237352 4.405105 5.111402 3.449077 2.180077 2.790044 1.109100 4.236560 2.160819 5.991967 4.321077 7.120587 5.718025 3.095365 2.538223 2.559881 3.123704 1.777608 0.000000 4.825621 7.174317 3.832361 7.676722 2.101666 5.789116 2.839083 2.191669 4.270376 1.106522 5.322069 3.307500 6.951982 4.548836 7.709599 3.176167 2.616497 2.525866 3.093917 4.812644 4.448437 0.000000 5.055262 7.935445 2.504268 8.069751 2.086151 6.550462 3.532906 2.179616 4.744298 1.104197 6.089874 2.583461 7.507500 4.084341 8.260307 3.845434 3.813271 2.454911 2.497623 4.921017 4.869689 1.792903 0.000000 7.974681 5.056948 7.854166 2.455665 6.546757 2.081147 3.535363 4.746645 2.182440 6.092342 1.103934 7.389907 2.555199 8.162174 4.067093 3.855447 3.809357 4.875596 4.923198 2.503720 2.458332 6.275186 6.917514 0.000000 7.222184 4.837477 7.519474 3.788836 5.789553 2.104673 2.837436 4.263497 2.189745 5.319418 1.107174 6.868656 3.281752 7.648852 4.531868 3.188902 2.606332 4.436461 4.808360 3.094530 2.521625 5.221547 6.268094 1.792421 0.000000 2.448542 5.627310 3.227824 7.140996 1.023645 5.252400 3.187226 3.072227 4.652200 2.178539 5.427045 2.058294 6.201690 2.615273 6.503383 2.629529 3.355007 4.035036 3.451464 4.920426 5.334567 2.415795 2.985269 6.468614 5.545820 0.000000 5.592809 2.446782 6.869345 3.228476 5.155986 1.023806 3.112409 4.571467 3.016981 5.339778 2.176464 6.004103 2.057465 6.325982 2.612424 2.547608 3.294292 5.264040 4.839604 3.381462 3.994865 5.466445 6.379896 2.996435 2.449105 4.673570 0.000000 2.443246 6.348377 2.702061 7.874999 3.215530 6.765981 5.449650 5.036749 6.448144 4.508158 7.296988 2.165356 7.120832 1.099397 6.996602 4.696144 6.137121 6.047815 4.580960 6.108234 7.258787 5.311775 4.711477 8.126720 7.838477 3.380329 6.356432 0.000000 2.443770 7.529259 2.719244 9.306445 3.191981 7.896422 6.111834 5.508895 7.368291 4.492681 8.288743 2.165425 8.469527 1.099699 8.414092 5.482955 6.567675 6.419412 5.301248 7.228545 8.065571 5.082545 4.508715 9.218418 8.646459 3.353367 7.373667 1.803803 0.000000 7.640038 2.444121 9.205916 2.711816 7.964192 3.197406 6.159710 7.453453 5.562690 8.355709 4.499532 8.446045 2.165094 8.402137 1.099599 5.544935 6.566426 8.145903 7.358459 5.400248 6.465414 8.677145 9.303600 4.516331 5.048158 7.516733 3.358331 8.048238 9.458371 0.000000 6.584850 2.443175 7.841920 2.704229 6.939212 3.209473 5.555574 6.596315 5.093789 7.456669 4.504869 7.186194 2.164958 7.078771 1.099423 4.828232 6.213833 7.392609 6.285650 4.653888 6.090672 7.973317 8.301032 4.665075 5.302735 6.621496 3.370206 6.577234 8.132537 1.803569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H16Cl2N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.774263"
                                 y3="2.507075"
                                 z3="-0.52216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.678333"
                                 y3="2.512887"
                                 z3="-0.486098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.039399"
                                 y3="-0.806655"
                                 z3="1.495212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.23846"
                                 y3="-0.773054"
                                 z3="1.363586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.802237"
                                 y3="-0.528654"
                                 z3="-0.470314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.769468"
                                 y3="-0.522472"
                                 z3="-0.442073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.015387"
                                 y3="-1.918526"
                                 z3="-0.693992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.302803"
                                 y3="-2.525655"
                                 z3="-0.093785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.264833"
                                 y3="-2.515821"
                                 z3="-0.067978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.608651"
                                 y3="-1.97098"
                                 z3="-0.710851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.578421"
                                 y3="-1.96625"
                                 z3="-0.671982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.493307"
                                 y3="-0.066042"
                                 z3="0.617394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.574195"
                                 y3="-0.046469"
                                 z3="0.558692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.642614"
                                 y3="1.446765"
                                 z3="0.796126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.704013"
                                 y3="1.469179"
                                 z3="0.728627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.023206"
                                 y3="-0.820133"
                                 z3="-0.53841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.002939"
                                 y3="-2.090296"
                                 z3="-1.792138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.296815"
                                 y3="-3.624581"
                                 z3="-0.243207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.327692"
                                 y3="-2.354969"
                                 z3="0.999641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.270458"
                                 y3="-2.334032"
                                 z3="1.024122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.262797"
                                 y3="-3.616155"
                                 z3="-0.207133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.618886"
                                 y3="-2.142605"
                                 z3="-1.803935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.475184"
                                 y3="-2.492912"
                                 z3="-0.26818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.442099"
                                 y3="-2.478613"
                                 z3="-0.21349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.602492"
                                 y3="-2.152369"
                                 z3="-1.763134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.395501"
                                 y3="0.160248"
                                 z3="-1.108929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.277319"
                                 y3="0.160156"
                                 z3="-1.025158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.210396"
                                 y3="1.751426"
                                 z3="1.759995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.706224"
                                 y3="1.722725"
                                 z3="0.752334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.750397"
                                 y3="1.77118"
                                 z3="0.576987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.36678"
                                 y3="1.759914"
                                 z3="1.733852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C9H16Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01449999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16Cl2N2O2/c10-6-8(14)12-4-2-1-3-5-13-9(15)7-11/h12-13H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s1s12;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4885529 0.2121139 0.1621205</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8515 NPrTT= 41402 LenC2= 7288 LenP2D= 22712.</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= 198 RedAO= T EigKep= 2.56D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">-1531.35344494550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1530.51952962565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.833915319854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.33205280246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.812523176810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.70169362132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369640818860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.70994756878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008253947459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71384970632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003902137546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71510862711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001258920784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71559554834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000486921235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71565652948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060981137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71569820474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041675259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71570207500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003870264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71579837423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096299226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71579853002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71579845358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71579856564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71579858844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71579858875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.71579858876</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">-1531.71579858878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1531.71579859</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.526166795905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.979573089913e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.738717894590e+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=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   939524096 MDV=   745310618</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310618 LenY=   745270973</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523584 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=198023967.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 9.14D-15 1.04D-09 XBig12= 1.74D+02 5.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 9.14D-15 1.04D-09 XBig12= 8.16D+01 1.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 9.14D-15 1.04D-09 XBig12= 4.16D-01 6.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 9.14D-15 1.04D-09 XBig12= 3.34D-04 2.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 9.14D-15 1.04D-09 XBig12= 2.70D-08 1.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.14D-15 1.04D-09 XBig12= 2.10D-12 1.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.14D-15 1.04D-09 XBig12= 5.10D-16 2.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 431 with 96 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 133.40 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">131.383 0.547 150.804 -1.079 -4.896 118.020</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">198.880 2.715 240.777 -3.555 -39.570 242.215</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">PT1575.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-30T07:38:44.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-100.70811 -100.70765 -18.74843 -18.74783 -14.04155 -14.04090 -10.01913 -10.01880 -9.97448 -9.97400 -9.94605 -9.94490 -9.90894 -9.90793 -9.90751 -9.18671 -9.18626 -7.01221 -7.01175 -6.99940 -6.99894 -6.99839 -6.99794 -0.96128 -0.96065 -0.86081 -0.86010 -0.78393 -0.78325 -0.73865 -0.70015 -0.66755 -0.65307 -0.62852 -0.57770 -0.55799 -0.54182 -0.52403 -0.48280 -0.47680 -0.44517 -0.44067 -0.43511 -0.42855 -0.41581 -0.40290 -0.39553 -0.38697 -0.37876 -0.36900 -0.36623 -0.35395 -0.35259 -0.33564 -0.33511 -0.32380 -0.30633 -0.30016 -0.29954 -0.28357 -0.28256 -0.27157 -0.27061 -0.23187 -0.22828 -0.21955 -0.21917</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.04776 -0.04709 -0.03584 -0.03463 0.04951 0.05727 0.07570 0.07912 0.09075 0.09867 0.10040 0.11674 0.12680 0.12726 0.13085 0.13603 0.13710 0.14809 0.15654 0.16635 0.16934 0.17093 0.17403 0.17492 0.19222 0.20775 0.20917 0.21843 0.23211 0.23889 0.24463 0.25035 0.25316 0.26592 0.26614 0.28166 0.28475 0.29565 0.30552 0.31214 0.31384 0.32812 0.33515 0.36183 0.36832 0.37076 0.37770 0.39712 0.40049 0.41649 0.44771 0.45629 0.47011 0.47786 0.48473 0.50043 0.50674 0.50778 0.54356 0.56400 0.59248 0.59377 0.60116 0.60427 0.63360 0.64576 0.67368 0.68640 0.69010 0.70604 0.72127 0.75292 0.77020 0.78986 0.80900 0.81622 0.83157 0.83391 0.84393 0.86786 0.87180 0.88294 0.92223 0.93029 0.93806 0.96051 0.98759 0.99363 1.01712 1.04298 1.04673 1.06013 1.06796 1.06938 1.11103 1.11196 1.13685 1.18984 1.19092 1.21184 1.22024 1.26898 1.27277 1.39894 1.43192 1.43912 1.65845 1.66855 5.88031 5.88251 5.89819 5.90025 5.91391 5.91454 8.66953 8.67042 22.36573 22.36801 22.47007 22.55066 22.55661 22.55696 22.59922 22.64452 22.66022 31.46005 31.46101 41.53401 41.53620 217.54596 217.54704</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl O O N N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.084451 -0.084966 -0.263906 -0.264305 -0.346356 -0.347382 -0.375128 -0.357498 -0.352025 -0.405254 -0.402659 0.282679 0.281926 -0.654962 -0.653405 0.208548 0.183846 0.203027 0.233016 0.227445 0.201649 0.213586 0.258564 0.259835 0.214232 0.321175 0.320958 0.294948 0.295906 0.295933 0.295025</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 Cl O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.084451 -0.084966 -0.263906 -0.264305 -0.025181 -0.026424 0.017266 0.078545 0.077069 0.066896 0.071408 0.282679 0.281926 -0.064108 -0.062447</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01321260e-01 -2.68376935e-01 -1.30885718e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.31383090e+02 5.47277833e-01 1.50803645e+02 -1.07916867e+00 -4.89613065e+00 1.18019648e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.3179 -0.0009 0.0003 0.0020 4.2464 4.6861 8.6137 13.2663 14.7301</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">6.6054 12.9648 14.4899 18.0623 38.8862 73.5743 81.9147 107.4109 120.5900 125.9408 150.5244 182.8339 196.9008 250.8020 257.2482 324.4608 330.3377 380.6455 383.5410 465.3913 484.5427 566.8027 574.7794 602.1499 607.0464 641.4741 656.9992 664.7502 666.1518 737.0859 786.4486 811.5699 870.5600 898.0155 906.1247 907.7728 924.5631 962.0921 995.7708 1061.7607 1095.3587 1106.3898 1107.5271 1127.4657 1147.1767 1149.2448 1170.4210 1226.1350 1243.8160 1253.5569 1254.3324 1256.8384 1262.0001 1290.7534 1294.9336 1307.1454 1343.2223 1350.7715 1365.3266 1369.5671 1418.4394 1419.5885 1451.9976 1454.9364 1457.2155 1460.3334 1479.2769 1509.3522 1513.8563 1611.3065 1613.6648 2946.7846 2977.1709 2980.7227 2995.6910 2999.5279 3002.3216 3040.5155 3052.9504 3072.4763 3072.4916 3074.7411 3075.3460 3154.6566 3154.8020 3513.9600 3515.5319</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">11.6439 14.7169 7.5367 5.6659 7.5072 3.7050 2.9968 3.0879 4.8733 1.9577 2.6838 4.8976 4.1391 3.1736 5.0484 3.6705 2.5780 7.6348 8.4968 2.3395 2.7068 3.3346 3.2581 3.6794 3.5094 1.1291 1.1284 5.9095 5.6091 1.2750 1.8651 1.8251 2.1425 3.1552 1.7287 1.7246 2.8120 2.4907 1.7958 2.8314 3.1075 3.7819 3.2637 2.1790 1.1220 1.1373 1.3062 1.3646 1.6329 1.2177 1.2009 1.8280 1.4766 1.2617 1.1377 1.1369 1.3667 1.4424 1.2776 1.4037 1.0913 1.0920 1.1025 1.0970 1.0896 1.0725 1.1030 1.9706 1.9536 7.9551 8.1904 1.0599 1.0612 1.0638 1.0669 1.0828 1.0718 1.0996 1.1011 1.0568 1.0568 1.1027 1.1014 1.1094 1.1094 1.0775 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0003 0.0015 0.0009 0.0011 0.0067 0.0118 0.0118 0.0210 0.0418 0.0183 0.0358 0.0965 0.0945 0.1176 0.1968 0.2277 0.1657 0.6518 0.7364 0.2985 0.3744 0.6312 0.6342 0.7860 0.7620 0.2738 0.2870 1.5386 1.4665 0.4081 0.6797 0.7083 0.9567 1.4991 0.8363 0.8373 1.4163 1.3583 1.0491 1.8806 2.1967 2.7276 2.3587 1.6320 0.8700 0.8850 1.0543 1.2087 1.4884 1.1274 1.1132 1.7013 1.3856 1.2385 1.1240 1.1445 1.4529 1.5505 1.4032 1.5513 1.2936 1.2966 1.3695 1.3682 1.3632 1.3476 1.4221 2.6450 2.6378 12.1689 12.5655 5.4226 5.5418 5.5685 5.6414 5.7396 5.6920 5.9893 6.0469 5.8776 5.8778 6.1424 6.1372 6.5048 6.5055 7.8391 7.8480</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">1.1075 0.1664 0.5313 0.5751 4.0010 7.8997 21.4053 3.5576 0.6564 1.9586 2.6902 0.3679 18.7701 2.3189 4.7194 13.4448 1.1401 5.2231 14.3347 4.7909 0.3332 8.2272 7.6159 8.1147 8.8175 155.6055 91.2929 14.0747 110.4558 25.7120 0.9362 4.2312 1.6634 3.4099 10.8559 8.9034 0.1386 0.6908 5.8182 8.4200 8.5366 7.6529 3.8940 0.8466 2.0849 0.0624 6.9898 1.5826 3.3125 15.1905 25.4239 3.8309 32.9799 56.1757 3.3287 13.2052 8.7831 0.1498 3.8226 8.5029 24.1449 35.0864 25.4437 31.0181 0.3679 7.5627 19.0056 73.0164 311.0985 187.6208 242.8751 23.0089 1.3048 56.0812 38.0018 20.7489 19.1727 0.9665 104.5108 2.7898 3.5229 8.3025 15.2557 1.3006 1.1387 25.7483 57.3328</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.12 0.00 -0.20 0.15 -0.01 0.28 -0.09 0.08 0.07 -0.40 -0.06 -0.28 0.04 0.00 -0.02 0.02 -0.01 0.06 0.04 0.01 0.04 0.04 0.02 0.06 0.04 0.00 0.03 0.04 -0.01 0.04 0.04 0.00 0.02 -0.02 0.05 0.00 -0.19 -0.04 -0.09 -0.01 0.05 -0.07 -0.18 -0.05 -0.03 0.04 0.01 0.04 0.05 0.01 0.04 0.03 0.01 0.08 0.04 0.04 0.05 0.03 -0.01 0.03 0.04 0.00 0.01 0.05 -0.06 0.05 0.04 0.00 0.07 0.03 -0.02 -0.01 0.06 0.03 0.01 0.10 -0.03 -0.09 0.16 0.01 0.21 -0.09 0.11 -0.13 0.00 0.03 0.01 -0.14 0.00 -0.27 -0.42 -0.12 0.07 0.47 0.07 -0.06 -0.31 -0.02 -0.08 -0.22 -0.11 0.09 0.02 -0.07 0.11 0.05 0.06 -0.05 -0.07 -0.03 0.04 -0.01 0.07 -0.01 0.02 0.07 -0.07 0.03 0.04 0.04 0.00 0.07 -0.12 -0.01 -0.02 0.06 -0.04 -0.03 0.04 -0.06 -0.05 0.06 0.07 -0.05 0.11 -0.14 -0.05 0.03 -0.01 0.06 -0.01 -0.06 0.07 -0.01 0.02 0.07 -0.08 0.07 0.05 -0.07 0.05 0.07 0.04 0.06 0.04 0.07 -0.07 0.14 -0.13 0.00 0.02 -0.20 0.02 -0.05 0.10 -0.03 -0.04 0.07 0.20 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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1531.519654</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                     </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.438</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.415422e+25</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.389783e+10</scalar>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000246195</scalar>
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               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4057</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6260 -0.2453 12.4533</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7704 6.1412 4.6292 -0.6260 -0.2453 12.4533</array>
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            </propertyList>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H16Cl2N2O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1347517 0.7746261 -1.0849865</array>
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                        x3="-4.658159"
                        y3="-2.279406"
                        z3="-0.503365"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.789497"
                        y3="-1.877713"
                        z3="-0.70638"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.427856"
                        y3="-2.394048"
                        z3="0.357665"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01449999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16Cl2N2O2/c10-6-8(14)12-4-2-1-3-5-13-9(15)7-11/h12-13H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,14,15,12,13,1,2,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31ClClO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s3s5;s4s6;s1s12;s2s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
