<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259502</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.96884"
                        y3="0.75222"
                        z3="3.0689"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.47489"
                        y3="0.83653"
                        z3="-1.69119"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.05194"
                        y3="-0.64925"
                        z3="1.72044"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.98772"
                        y3="-0.76576"
                        z3="0.33189"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.37153"
                        y3="0.40091"
                        z3="-0.89063"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.3106"
                        y3="1.26415"
                        z3="-0.19656"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.73462"
                        y3="-0.88919"
                        z3="-1.42233"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.59514"
                        y3="0.47634"
                        z3="0.91106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.01356"
                        y3="-1.65692"
                        z3="-0.30121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.16821"
                        y3="-1.49435"
                        z3="1.32689"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.93792"
                        y3="-0.34426"
                        z3="0.81995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.01952"
                        y3="0.35873"
                        z3="1.40285"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.95569"
                        y3="-0.66585"
                        z3="-0.54422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.11748"
                        y3="0.73025"
                        z3="0.63193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.05694"
                        y3="-0.29681"
                        z3="-1.31959"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.11898"
                        y3="0.38913"
                        z3="-0.72506"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.18992"
                        y3="0.16139"
                        z3="-0.18579"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.83676"
                        y3="0.96455"
                        z3="-1.7207"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.56527"
                        y3="1.61084"
                        z3="-0.94117"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.76873"
                        y3="2.17413"
                        z3="0.23192"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.50067"
                        y3="-1.53905"
                        z3="-1.88304"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.00913"
                        y3="-0.64088"
                        z3="-2.22346"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.76326"
                        y3="1.08434"
                        z3="1.33674"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.29938"
                        y3="0.2572"
                        z3="1.74179"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.75629"
                        y3="-2.03728"
                        z3="0.43333"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.49208"
                        y3="-2.53917"
                        z3="-0.73139"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.62549"
                        y3="-1.64648"
                        z3="2.33017"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.78328"
                        y3="-2.44277"
                        z3="0.90634"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.10366"
                        y3="-1.16721"
                        z3="-1.00477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.95421"
                        y3="1.27228"
                        z3="1.07686"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.08395"
                        y3="-0.53926"
                        z3="-2.38287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C12H15Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.0404999999999</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/C12H15Cl2NO/c13-10-4-5-12(11(14)8-10)16-9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,13,8,9,14,10,16,12,11,2,1,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,10.3,11.3,12.3/rA:31ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s4;s3;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;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-30359.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=000259502.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">000259502</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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">12 16 10 11 8 9 10 6 7 17 18 8 19 20 9 21 22 23 24 25 26 27 28 12 13 14 15 29 16 30 16 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7126 1.724 1.4543 1.3725 1.4991 1.4991 1.4807 1.5338 1.5339 1.1063 1.106 1.536 1.1091 1.1052 1.5383 1.1052 1.109 1.1148 1.1109 1.1117 1.1115 1.113 1.1066 1.4156 1.4017 1.3921 1.3965 1.0906 1.3992 1.0917 1.3971 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">10 8 8 9 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 4 4 4 6 6 23 4 4 4 7 7 25 3 3 3 4 4 27 3 3 12 1 1 11 11 11 15 12 12 16 13 13 16 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">11 9 10 10 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">120.3409 112.2374 111.8605 111.7164 110.0606 110.1964 110.1069 110.2379 110.0683 106.102 111.0902 109.6914 110.6156 109.3552 109.6208 106.3481 111.209 110.564 109.4964 109.5881 109.3661 106.4981 109.579 107.2804 112.4786 110.0708 110.19 107.1627 109.382 112.429 108.3154 109.8254 109.5124 107.3141 108.7063 98.6758 109.5042 116.4612 111.0309 111.6132 113.0323 126.6345 120.3321 119.4763 120.0498 120.4739 119.3239 120.4349 120.205 118.2203 120.7507 121.0289 119.5336 120.1303 120.3355 118.7559 119.1313 122.1125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">11 11 11 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 13 13 3 3 12 12 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">10 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">4 27 28 12 13 6 23 24 6 23 24 7 25 26 7 25 26 3 27 28 3 27 28 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 1 14 1 14 15 29 15 29 16 30 16 30 16 31 16 31 2 15 2 15 2 14 2 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-67.4805 170.679 53.9782 -173.306 6.2969 -59.304 -178.783 63.6252 174.2015 54.7225 -62.8692 59.171 -63.1163 178.4738 -174.2568 63.456 -54.954 -63.34 46.929 176.14 169.8828 -79.8482 49.3628 -55.353 65.6649 -177.3321 66.431 -172.5512 -55.5481 -176.8661 -55.8483 61.1548 55.4022 177.3853 -65.5766 -66.3571 55.626 172.6641 176.9383 -61.0786 55.9595 56.79 174.5399 -67.4847 -64.4253 53.3246 171.3 179.3462 -62.9038 55.0715 -56.7416 67.0915 -175.3023 -179.2897 -55.4566 62.1496 64.3136 -171.8533 -54.2471 -0.8956 179.1482 179.4736 -0.4826 -178.9739 3.2132 0.6027 -177.2102 179.9951 0.0599 -0.0489 -179.9841 -0.1959 -179.9178 177.6222 -2.0997 -179.7414 0.466 0.1936 -179.599 179.8619 -0.3463 -0.4169 179.375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">183</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= 9045 NPrTT= 44335 LenC2= 7981 LenP2D= 25676.</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= 206 RedAO= T EigKep= 5.21D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 13 out of a maximum of 183</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">0.00084 0.00490 0.00549 0.00754 0.00856 0.01170 0.01946 0.02022 0.02066 0.02088 0.02117 0.02132 0.02133 0.02139 0.02154 0.02199 0.02366 0.02604 0.04001 0.04282 0.04478 0.04884 0.04998 0.05516 0.05827 0.06071 0.06698 0.06857 0.07436 0.07916 0.07965 0.07996 0.08243 0.08948 0.09083 0.09447 0.12014 0.12179 0.12496 0.14128 0.15409 0.15758 0.15941 0.16049 0.16201 0.17492 0.20649 0.21240 0.22303 0.23639 0.24160 0.24987 0.25037 0.25943 0.26836 0.27487 0.28215 0.28312 0.28942 0.30060 0.31522 0.32129 0.32145 0.32334 0.32453 0.32466 0.32662 0.32718 0.32845 0.32993 0.33062 0.33121 0.33155 0.33291 0.33913 0.34231 0.34596 0.34762 0.35720 0.41081 0.41826 0.44773 0.45119 0.46075 0.47023 0.47964 0.55959</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.87438479D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00119668 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000051 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">3.43014 3.44785 2.86868 2.62672 2.79446 2.79002 2.69335 2.92399 2.92400 2.09815 2.08996 2.91692 2.09169 2.09144 2.91868 2.09196 2.09248 2.08644 2.11355 2.11276 2.09235 2.09348 2.09150 2.68927 2.68382 2.65648 2.66911 2.06219 2.66219 2.06489 2.65560 2.06646 2.08656 2.00872 2.04910 2.09838 1.92816 1.90936 1.92648 1.90786 1.92537 1.86543 1.93516 1.91155 1.93082 1.89696 1.90867 1.87954 1.92813 1.93084 1.91027 1.91019 1.90039 1.88320 1.93245 1.88736 1.93059 1.92283 1.90780 1.88211 1.93133 1.93834 1.90424 1.89659 1.92738 1.86498 1.97747 1.72084 1.90308 2.00327 1.92993 1.91835 2.03715 2.19209 2.05372 2.08274 2.06865 2.13179 2.11366 2.09644 2.07302 2.06553 2.10063 2.11703 2.08064 2.09929 2.10324 2.07451 2.08770 2.12097 -1.16218 2.99557 0.99510 3.06688 -0.09776 -0.96832 -3.07646 1.14936 2.69102 0.58288 -1.47449 0.97850 -1.12945 3.10247 -2.69656 1.47867 -0.57259 -1.32681 0.63170 2.81389 2.36018 -1.96450 0.21769 -0.95689 1.13644 -3.07762 1.14417 -3.04569 -0.97657 -3.09109 -0.99776 1.07136 0.96362 3.08158 -1.12875 -1.13833 0.97963 3.05248 3.09847 -1.06675 1.00610 0.93705 3.02400 -1.19402 -1.16497 0.92198 2.98715 3.07074 -1.12549 0.93968 -0.95477 1.17782 -3.06506 -3.08492 -0.95233 1.08797 1.14354 -3.00705 -0.96675 -0.02683 3.10855 3.13592 -0.01189 -3.10670 0.04781 0.01165 -3.11703 -3.14149 0.00121 0.00626 -3.13422 -0.00600 3.14013 3.12285 -0.01420 3.13803 -0.00014 -0.00468 3.14034 -3.13811 0.00004 -0.00107 3.13707</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">-0.00002 0.00000 0.00002 -0.00006 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">0.00000 0.00002 0.00008 -0.00009 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00007 0.00001 0.00005 0.00012 0.00003 0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00006 -0.00003 0.00000 -0.00003 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00005 0.00001 0.00000 -0.00008 -0.00019 0.00000 0.00013 0.00005 0.00006 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00007 -0.00004 0.00001 0.00004 -0.00012 0.00007 0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00008 0.00009 0.00004 0.00004 0.00006 -0.00023 -0.00023 0.00000 0.00007 0.00004 -0.00038 -0.00031 -0.00034 0.00003 0.00008 0.00005 0.00040 0.00045 0.00042 0.00030 0.00009 0.00031 -0.00007 -0.00028 -0.00006 0.00007 0.00004 -0.00001 0.00012 0.00009 0.00004 0.00008 0.00005 0.00000 -0.00002 -0.00002 -0.00008 -0.00008 -0.00008 -0.00014 -0.00002 -0.00002 -0.00008 -0.00006 -0.00010 -0.00014 -0.00003 -0.00006 -0.00011 -0.00002 -0.00005 -0.00010 -0.00001 -0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00005 0.00004 0.00003 0.00006 0.00010 0.00007 0.00010 -0.00010 -0.00024 -0.00010 -0.00024 0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00017 0.00016 0.00000 -0.00005 0.00002 -0.00003 0.00000 0.00005 0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">-0.00004 0.00001 0.00020 -0.00009 -0.00004 -0.00007 -0.00010 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00013 0.00017 0.00003 0.00001 0.00004 -0.00007 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00006 -0.00006 -0.00001 -0.00003 -0.00002 0.00007 0.00000 0.00002 -0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00007 0.00000 0.00003 0.00003 0.00003 0.00010 0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00025 0.00023 0.00022 -0.00047 -0.00017 -0.00006 -0.00005 -0.00006 -0.00074 -0.00072 -0.00074 0.00010 0.00012 0.00013 0.00078 0.00081 0.00081 0.00026 0.00034 0.00028 -0.00041 -0.00033 -0.00039 0.00005 0.00013 0.00011 -0.00001 0.00007 0.00005 -0.00002 0.00005 0.00003 -0.00005 -0.00009 -0.00010 -0.00004 -0.00007 -0.00009 0.00004 0.00000 -0.00001 -0.00004 -0.00007 -0.00001 -0.00007 -0.00010 -0.00004 -0.00006 -0.00009 -0.00003 -0.00001 -0.00009 -0.00001 0.00004 -0.00004 0.00003 0.00007 -0.00001 0.00006 0.00022 0.00026 -0.00005 -0.00002 -0.00025 -0.00038 0.00005 -0.00008 0.00001 0.00003 -0.00002 -0.00001 -0.00005 -0.00002 0.00008 0.00010 -0.00007 0.00002 -0.00009 0.00001 0.00011 0.00001 0.00008 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">-0.00003 0.00002 0.00028 -0.00018 -0.00006 -0.00009 -0.00017 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00007 0.00004 0.00018 0.00029 0.00007 0.00003 0.00003 -0.00005 -0.00001 -0.00008 0.00002 -0.00004 0.00001 0.00005 0.00000 -0.00004 -0.00002 -0.00006 0.00010 0.00001 0.00005 -0.00008 -0.00004 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00005 0.00003 -0.00001 0.00004 0.00003 0.00002 -0.00016 -0.00004 0.00009 0.00000 0.00007 0.00002 0.00001 -0.00002 -0.00003 -0.00005 0.00008 -0.00004 0.00004 0.00000 -0.00011 0.00005 0.00005 0.00001 0.00006 -0.00008 0.00001 -0.00009 0.00007 0.00029 0.00027 0.00028 -0.00070 -0.00040 -0.00006 0.00003 -0.00002 -0.00111 -0.00103 -0.00108 0.00013 0.00021 0.00018 0.00118 0.00126 0.00123 0.00056 0.00042 0.00059 -0.00048 -0.00061 -0.00044 0.00012 0.00017 0.00010 0.00011 0.00016 0.00009 0.00006 0.00011 0.00004 -0.00007 -0.00011 -0.00018 -0.00011 -0.00015 -0.00023 0.00002 -0.00002 -0.00010 -0.00011 -0.00017 -0.00016 -0.00010 -0.00016 -0.00015 -0.00008 -0.00014 -0.00013 -0.00002 -0.00011 -0.00005 0.00006 -0.00003 0.00003 0.00012 0.00003 0.00009 0.00029 0.00036 0.00001 0.00009 -0.00035 -0.00062 -0.00005 -0.00032 0.00002 0.00002 -0.00005 -0.00005 -0.00003 -0.00001 0.00025 0.00026 -0.00007 -0.00002 -0.00007 -0.00002 0.00011 0.00006 0.00010 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">3.43010 3.44787 2.86896 2.62654 2.79440 2.78992 2.69319 2.92394 2.92397 2.09816 2.08998 2.91693 2.09171 2.09144 2.91866 2.09196 2.09250 2.08645 2.11354 2.11275 2.09234 2.09346 2.09148 2.68929 2.68384 2.65649 2.66910 2.06221 2.66216 2.06487 2.65559 2.06645 2.08663 2.00876 2.04928 2.09867 1.92823 1.90940 1.92652 1.90781 1.92537 1.86535 1.93518 1.91151 1.93083 1.89701 1.90866 1.87950 1.92811 1.93078 1.91037 1.91021 1.90045 1.88312 1.93242 1.88735 1.93064 1.92279 1.90782 1.88213 1.93129 1.93830 1.90426 1.89657 1.92742 1.86501 1.97749 1.72067 1.90304 2.00337 1.92993 1.91842 2.03717 2.19210 2.05370 2.08270 2.06860 2.13187 2.11363 2.09648 2.07302 2.06542 2.10068 2.11708 2.08066 2.09935 2.10316 2.07453 2.08761 2.12104 -1.16189 2.99584 0.99538 3.06618 -0.09816 -0.96837 -3.07643 1.14933 2.68991 0.58185 -1.47557 0.97864 -1.12925 3.10265 -2.69538 1.47992 -0.57136 -1.32625 0.63213 2.81448 2.35970 -1.96511 0.21724 -0.95677 1.13661 -3.07752 1.14428 -3.04553 -0.97648 -3.09103 -0.99765 1.07140 0.96356 3.08148 -1.12893 -1.13844 0.97948 3.05225 3.09849 -1.06678 1.00600 0.93694 3.02383 -1.19417 -1.16507 0.92182 2.98700 3.07066 -1.12563 0.93955 -0.95479 1.17771 -3.06512 -3.08486 -0.95236 1.08800 1.14366 -3.00702 -0.96666 -0.02655 3.10891 3.13593 -0.01180 -3.10705 0.04718 0.01161 -3.11735 -3.14147 0.00123 0.00621 -3.13427 -0.00603 3.14012 3.12309 -0.01394 3.13796 -0.00016 -0.00475 3.14031 -3.13800 0.00010 -0.00098 3.13712</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">0.000062 0.000007 0.005130 0.001197</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.930244e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">12 16 10 11 8 9 10 6 7 17 18 8 19 20 9 21 22 23 24 25 26 27 28 12 13 14 15 29 16 30 16 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8151 1.8245 1.518 1.39 1.4788 1.4764 1.4253 1.5473 1.5473 1.1103 1.106 1.5436 1.1069 1.1067 1.5445 1.107 1.1073 1.1041 1.1184 1.118 1.1072 1.1078 1.1068 1.4231 1.4202 1.4058 1.4124 1.0913 1.4088 1.0927 1.4053 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">10 8 8 9 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 4 4 4 6 6 23 4 4 4 7 7 25 3 3 3 4 4 27 3 3 12 1 1 11 11 11 15 12 12 16 13 13 16 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">11 9 10 10 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">119.5512 115.0912 117.4047 120.2281 110.4756 109.3984 110.3793 109.3126 110.3158 106.8815 110.8765 109.5239 110.6276 108.6875 109.3585 107.6894 110.474 110.6288 109.4506 109.446 108.8846 107.8997 110.7215 108.1377 110.6146 110.1703 109.309 107.837 110.6572 111.059 109.1048 108.6665 110.4305 106.8554 113.3007 98.5968 109.0384 114.7792 110.5769 109.9135 116.7202 125.5977 117.6696 119.332 118.5248 122.1423 121.1039 120.117 118.7751 118.3459 120.3572 121.2969 119.2121 120.2806 120.5068 118.8607 119.6163 121.5226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 11 11 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 13 13 3 3 12 12 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">10 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 27 28 12 13 6 23 24 6 23 24 7 25 26 7 25 26 3 27 28 3 27 28 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 1 14 1 14 15 29 15 29 16 30 16 30 16 31 16 31 2 15 2 15 2 14 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-66.5883 171.6333 57.0149 175.7193 -5.601 -55.4804 -176.268 65.8533 154.1842 33.3966 -84.4821 56.0642 -64.7129 177.7586 -154.5015 84.7214 -32.8071 -76.0205 36.1938 161.2239 135.2282 -112.5576 12.4726 -54.8255 65.1134 -176.3347 65.556 -174.5051 -55.9532 -177.1062 -57.1673 61.3846 55.2115 176.5616 -64.6728 -65.2213 56.1287 174.8943 177.5295 -61.1204 57.6451 53.6889 173.2626 -68.412 -66.748 52.8257 171.151 175.9406 -64.4858 53.8396 -54.7044 67.4841 -175.6152 -176.753 -54.5644 62.3362 65.52 -172.2915 -55.3909 -1.5374 178.1068 179.6747 -0.681 -178.0008 2.7391 0.6677 -178.5925 -179.9942 0.0694 0.3589 -179.5776 -0.344 179.9165 178.9259 -0.8137 179.7962 -0.0078 -0.268 179.928 -179.8004 0.0021 -0.0615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.968835"
                                 y3="0.752224"
                                 z3="3.068905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.474891"
                                 y3="0.836527"
                                 z3="-1.691193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.051937"
                                 y3="-0.649253"
                                 z3="1.72044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.987719"
                                 y3="-0.765756"
                                 z3="0.33189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.371534"
                                 y3="0.40091"
                                 z3="-0.890626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.310597"
                                 y3="1.264151"
                                 z3="-0.196562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.734619"
                                 y3="-0.889188"
                                 z3="-1.422334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.595138"
                                 y3="0.47634"
                                 z3="0.911063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.013565"
                                 y3="-1.656922"
                                 z3="-0.301208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.168206"
                                 y3="-1.494348"
                                 z3="1.326893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.937916"
                                 y3="-0.344259"
                                 z3="0.819945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.019523"
                                 y3="0.358729"
                                 z3="1.402846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.955687"
                                 y3="-0.665847"
                                 z3="-0.544218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.117478"
                                 y3="0.730251"
                                 z3="0.631931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.056936"
                                 y3="-0.296808"
                                 z3="-1.31959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.118978"
                                 y3="0.389134"
                                 z3="-0.725059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.189919"
                                 y3="0.161385"
                                 z3="-0.185786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.836757"
                                 y3="0.964548"
                                 z3="-1.720702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.565272"
                                 y3="1.610837"
                                 z3="-0.941173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.768732"
                                 y3="2.174126"
                                 z3="0.231923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.50067"
                                 y3="-1.539051"
                                 z3="-1.883039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.009125"
                                 y3="-0.640881"
                                 z3="-2.223459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.763259"
                                 y3="1.084342"
                                 z3="1.336739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.299379"
                                 y3="0.257199"
                                 z3="1.741794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.756287"
                                 y3="-2.037283"
                                 z3="0.433325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.492075"
                                 y3="-2.53917"
                                 z3="-0.731386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.625486"
                                 y3="-1.646477"
                                 z3="2.330174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.783276"
                                 y3="-2.442769"
                                 z3="0.906344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.103655"
                                 y3="-1.167207"
                                 z3="-1.004774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.954205"
                                 y3="1.272275"
                                 z3="1.076865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.083946"
                                 y3="-0.539258"
                                 z3="-2.382869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.0404999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO/c13-10-4-5-12(11(14)8-10)16-9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,13,8,9,14,10,16,12,11,2,1,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,10.3,11.3,12.3/rA:31ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s4;s3;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.380145 0.000000 2.804642 5.859945 0.000000 5.044783 6.958844 2.385141 0.000000 7.483421 8.893251 5.155524 2.922025 0.000000 6.228784 7.939182 4.237319 2.479877 1.533785 0.000000 7.442772 8.393237 4.847344 2.478749 1.533860 2.513798 0.000000 5.055912 7.542333 2.896536 1.499067 2.531276 1.536021 2.933910 0.000000 6.479657 8.014132 3.724741 1.499116 2.534988 2.938000 1.538265 2.489074 0.000000 4.233523 6.810754 1.454346 1.480702 4.332517 3.810521 3.809323 2.468332 2.466271 0.000000 2.706084 4.495582 1.372487 2.995863 5.627752 4.655119 5.211271 3.628244 4.312107 2.452642 0.000000 1.712647 3.978718 2.325476 4.297604 6.790243 5.638091 6.530627 4.642282 5.683188 3.687991 1.415570 0.000000 4.011490 3.994681 2.478761 3.072651 5.444011 4.695417 4.777022 4.003847 4.098322 2.949304 1.401669 2.443882 0.000000 2.694199 2.692725 3.623958 5.328330 7.649310 6.503199 7.334427 5.725065 6.645226 4.878412 2.437296 1.392065 2.829445 0.000000 4.512994 2.696116 3.716631 4.393920 6.480436 5.701596 5.822678 5.216835 5.347616 4.340451 2.414967 2.800498 1.396474 2.447046 0.000000 3.981058 1.723971 4.136836 5.341279 7.492351 6.510330 7.006575 5.944377 6.478741 5.112530 2.771630 2.395351 2.413611 1.399209 1.397110 0.000000 7.886055 9.804622 5.539828 3.373672 1.106312 2.179004 2.179599 2.834636 2.838323 4.604761 6.230372 7.385036 6.211381 8.366906 7.349310 8.329493 0.000000 8.324752 9.312575 6.110672 3.914601 1.105959 2.177597 2.177170 3.491331 3.494438 5.365843 6.443191 7.558581 6.131453 8.298170 7.019609 8.038416 1.767982 0.000000 6.113597 7.122217 4.302214 2.757254 2.174640 1.109120 2.801609 2.172269 3.359877 4.091221 4.381354 5.299297 4.211652 5.961857 5.014690 5.818072 3.091972 2.486966 0.000000 6.556672 8.569998 4.899155 3.438736 2.183525 1.105234 3.481612 2.172793 3.940994 4.628109 5.370342 6.178238 5.566685 7.047316 6.515452 7.179315 2.499076 2.533081 1.772502 0.000000 8.463225 9.286596 5.793792 3.437851 2.182890 3.481152 1.105172 3.936986 2.174296 4.627200 6.189658 7.543973 5.685663 8.337325 6.697973 7.944674 2.499443 2.531268 3.815059 4.335491 0.000000 7.397969 7.646995 4.929439 2.754755 2.172080 2.797918 1.108963 3.353326 2.174260 4.089302 4.992938 6.279857 4.305834 6.896993 5.157552 6.392166 3.090567 2.484030 2.628973 3.811846 1.774064 0.000000 4.127860 6.938609 2.466009 2.117302 3.497332 2.185772 3.923463 1.114849 3.429382 2.646474 3.099084 3.852314 3.740833 4.944060 4.853612 5.345144 3.861597 4.336898 2.471701 2.535778 4.974191 4.147721 0.000000 5.455305 8.518233 3.371645 2.180532 2.846016 2.184331 3.393426 1.110897 2.814144 2.789616 4.377925 5.330658 4.917667 6.529290 6.194280 6.877360 2.701645 3.853927 3.093471 2.484877 4.220074 4.076031 1.791061 0.000000 6.892362 8.973553 4.159988 2.180574 2.841859 3.390408 2.182215 2.809769 1.111688 2.791309 5.005132 6.327782 5.003911 7.412647 6.316291 7.382318 2.696802 3.849446 4.076339 4.216240 2.483522 3.093007 3.812199 2.680579 0.000000 6.721250 7.800973 3.941765 2.128363 3.493107 3.926992 2.178019 3.435340 1.111470 2.660976 4.357648 5.771246 3.928286 6.634367 5.105651 6.329212 3.856039 4.330395 4.155951 4.977246 2.522102 2.469235 4.235346 3.819429 1.790719 0.000000 4.383906 7.716949 1.960175 2.213599 4.701715 4.206632 4.370726 2.731383 2.975070 1.113023 3.247706 4.262262 3.985752 5.570330 5.357482 5.999008 4.722669 5.791313 4.711157 4.857280 5.101900 4.864283 2.909169 2.602324 2.879423 3.304698 0.000000 4.739068 6.719323 2.101026 2.143141 4.918456 4.620066 4.067773 3.435704 2.655170 1.106587 2.715458 3.993819 2.878467 5.035796 4.198421 5.090063 5.233820 5.911166 4.797974 5.539270 4.734594 4.242272 3.685935 3.783990 3.037591 2.368849 1.835944 0.000000 4.874215 4.857348 2.778359 2.514295 4.743347 4.268703 3.870917 3.695289 3.232938 2.676065 2.168602 3.434482 1.090611 3.919474 2.161483 3.404792 5.518861 5.428131 3.852888 5.262063 4.702066 3.384023 3.746668 4.599262 4.210025 2.948701 3.787018 2.462941 0.000000 2.860135 2.850111 4.489502 6.325743 8.599316 7.375570 8.368747 6.599613 7.683040 5.827162 3.431791 2.164214 3.921140 1.091727 3.435789 2.173585 9.297493 9.230498 6.833058 7.821190 9.388796 7.939790 5.726452 7.354386 8.415403 7.703987 6.420502 6.022820 5.011091 0.000000 5.603839 2.843909 4.627228 4.898946 6.692079 6.093711 5.907688 5.811648 5.618461 5.025040 3.407261 3.891294 2.160933 3.430577 1.090905 2.163686 7.630674 7.113088 5.321337 6.960850 6.678816 5.096578 5.592186 6.828424 6.654574 5.259944 6.099065 4.760592 2.492994 4.330044 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6413712 0.2187895 0.1824578</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.97182 -9.95811 -9.95563 -9.93129 -9.92132 -9.91860 -9.91446 -9.91231 -9.89861 -9.89547 -9.89412 -9.18495 -9.18315 -7.01051 -7.00845 -6.99694 -6.99583 -6.99495 -6.99454 -0.99252 -0.85139 -0.83414 -0.81224 -0.75777 -0.72959 -0.68850 -0.68417 -0.67532 -0.62617 -0.57629 -0.56965 -0.56043 -0.53139 -0.50305 -0.48753 -0.46054 -0.45633 -0.44068 -0.42226 -0.40954 -0.40434 -0.40142 -0.39408 -0.38780 -0.37495 -0.37035 -0.36171 -0.35561 -0.34326 -0.33912 -0.32898 -0.31124 -0.30227 -0.29583 -0.28803 -0.28046 -0.27510 -0.26939 -0.26352 -0.26040 -0.22637 -0.19357 -0.18431</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.04533 -0.03182 0.00822 0.04362 0.06209 0.07673 0.08136 0.09115 0.09635 0.10014 0.11373 0.11596 0.12266 0.13056 0.13628 0.14484 0.15364 0.15455 0.15958 0.17190 0.17799 0.18437 0.19130 0.19418 0.20003 0.20287 0.20596 0.21013 0.22667 0.24047 0.24649 0.26013 0.26583 0.27498 0.28189 0.28817 0.29108 0.30115 0.31344 0.32647 0.33336 0.33641 0.34696 0.34883 0.35683 0.35977 0.36696 0.38233 0.39011 0.39643 0.40034 0.40529 0.41671 0.42434 0.42607 0.42709 0.44422 0.45308 0.46732 0.47269 0.48683 0.49624 0.51542 0.52773 0.53829 0.55369 0.57231 0.60047 0.61614 0.63036 0.64198 0.66781 0.67263 0.70059 0.70620 0.73692 0.75668 0.77129 0.78267 0.80804 0.82628 0.84289 0.87186 0.88498 0.89132 0.92279 0.94464 0.95263 0.96502 0.98619 0.99829 1.00359 1.01110 1.01895 1.05584 1.07621 1.09785 1.10466 1.12481 1.12917 1.14429 1.16067 1.17458 1.18297 1.21130 1.22083 1.24783 1.29892 1.34520 1.38936 1.43901 1.45774 1.53914 1.82738 5.87091 5.88341 5.90391 5.90921 5.91427 5.92206 8.82548 8.91865 22.25338 22.46294 22.51193 22.53151 22.57189 22.57791 22.60417 22.64114 22.66354 22.67211 22.69685 22.78838 31.52556 41.57841 217.73255 217.84587</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-100.70384 -100.70188 -18.79517 -14.00565 -9.98542 -9.97182 -9.95811 -9.95563 -9.93129 -9.92132 -9.91860 -9.91446 -9.91231 -9.89861 -9.89547 -9.89412 -9.18495 -9.18315 -7.01051 -7.00845 -6.99694 -6.99583 -6.99495 -6.99454 -0.99252 -0.85139 -0.83414 -0.81224 -0.75777 -0.72959 -0.68850 -0.68417 -0.67532 -0.62617 -0.57629 -0.56965 -0.56043 -0.53139 -0.50305 -0.48753 -0.46054 -0.45633 -0.44068 -0.42226 -0.40954 -0.40434 -0.40142 -0.39408 -0.38780 -0.37495 -0.37035 -0.36171 -0.35561 -0.34326 -0.33912 -0.32898 -0.31124 -0.30227 -0.29583 -0.28803 -0.28046 -0.27510 -0.26939 -0.26352 -0.26040 -0.22637 -0.19357 -0.18431 -0.04533 -0.03182 0.00822 0.04362 0.06209 0.07673 0.08136 0.09115 0.09635 0.10014 0.11373 0.11596 0.12266 0.13056 0.13628 0.14484 0.15364 0.15455 0.15958 0.17190 0.17799 0.18437 0.19130 0.19418 0.20003 0.20287 0.20596 0.21013 0.22667 0.24047 0.24649 0.26013 0.26583 0.27498 0.28189 0.28817 0.29108 0.30115 0.31344 0.32647 0.33336 0.33641 0.34696 0.34883 0.35683 0.35977 0.36696 0.38233 0.39011 0.39643 0.40034 0.40529 0.41671 0.42434 0.42607 0.42709 0.44422 0.45308 0.46732 0.47269 0.48683 0.49624 0.51542 0.52773 0.53829 0.55369 0.57231 0.60047 0.61614 0.63036 0.64198 0.66781 0.67263 0.70059 0.70620 0.73692 0.75668 0.77129 0.78267 0.80804 0.82628 0.84289 0.87186 0.88498 0.89132 0.92279 0.94464 0.95263 0.96502 0.98619 0.99829 1.00359 1.01110 1.01895 1.05584 1.07621 1.09785 1.10466 1.12481 1.12917 1.14429 1.16067 1.17458 1.18297 1.21130 1.22083 1.24783 1.29892 1.34520 1.38936 1.43901 1.45774 1.53914 1.82738 5.87091 5.88341 5.90391 5.90921 5.91427 5.92206 8.82548 8.91865 22.25338 22.46294 22.51193 22.53151 22.57189 22.57791 22.60417 22.64114 22.66354 22.67211 22.69685 22.78838 31.52556 41.57841 217.73255 217.84587</array>
                     <matrix cols="206"
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">0.74381 1.22405 0.97440 1.00962 1.09096 0.91494 1.80377 1.80143 1.78375 0.22687 0.22744 0.22830 0.94094 0.90679 0.68830 0.94361 0.92700 0.53766 0.74381 1.22406 0.97421 1.01013 1.08568 0.92490 1.79070 1.80142 1.79702 0.22790 0.22757 0.22739 0.77468 0.90516 0.85508 0.69103 0.93758 0.81965 1.13227 0.85938 0.94115 0.89246 1.05847 1.20951 1.19026 0.23135 0.38359 0.35953 1.15948 0.83078 0.83601 0.76711 1.01314 0.92226 1.05661 0.20631 0.08646 0.23201 1.17428 0.81428 0.72425 0.60701 0.88591 0.87257 0.90672 0.14251 0.09431 0.17885 1.17427 0.81423 0.72339 0.62548 0.89133 0.89126 0.88522 0.11913 0.14981 0.12927 1.17428 0.81423 0.72450 0.61757 0.90577 0.87916 0.87992 0.14381 0.10619 0.14237 1.17434 0.81421 0.73088 0.63184 0.91673 0.81991 0.89146 0.16422 0.08174 0.12379 1.17434 0.81424 0.73106 0.63086 0.86284 0.87181 0.89003 0.14031 0.13381 0.12739 1.17447 0.81408 0.75534 0.62144 0.77532 0.85230 0.92782 0.09380 0.11332 0.19903 1.17437 0.81397 0.77623 0.22436 0.81721 0.85239 0.89616 -0.07541 0.09559 -0.06267 1.17429 0.81391 0.74225 0.68267 0.93754 0.87764 0.80516 0.13046 0.22031 -0.02445 1.17430 0.81410 0.75247 0.49539 0.92441 0.82794 0.89612 0.10174 0.25171 0.03242 1.17433 0.81404 0.74982 0.49634 0.90804 0.83173 0.89912 0.14096 0.20491 -0.02227 1.17434 0.81407 0.74990 0.52081 0.87915 0.81239 0.94215 -0.00588 0.16613 0.16836 1.17434 0.81402 0.75100 0.61238 0.83733 0.87205 0.89894 0.01114 0.19171 -0.00614 0.51432 0.29102 0.51565 0.26590 0.51100 0.27769 0.51423 0.28492 0.51448 0.28726 0.51147 0.28247 0.51055 0.24378 0.51437 0.29695 0.51434 0.29346 0.51504 0.27416 0.51325 0.26204 0.51567 0.26066 0.51138 0.20811 0.50943 0.21568 0.51357 0.23499</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1728 -1.7210 -0.9035</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6033</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.7624 -105.4354 -112.0115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1883 0.4916 0.9558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6407 2.9677 -3.6085 2.1883 0.4916 0.9558</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-113.1677 -8.2827 -91.8899 -31.2258 -0.2040 -6.7936 -34.3089 -5.4022 -21.4807 7.2563</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5542.7612 -659.9983 -1611.5121 -300.0559 18.4236 -322.4362 -29.2902 -89.2736 -23.1209 -1017.8375 -1190.2134 -376.2833 10.9458 -16.5684 -110.2690</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="2.0714"
                                 y3="1.261854"
                                 z3="2.845593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.218657"
                                 y3="0.603551"
                                 z3="-2.233581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.026678"
                                 y3="-0.593386"
                                 z3="1.896185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.166021"
                                 y3="-0.797577"
                                 z3="0.700778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.085984"
                                 y3="0.499798"
                                 z3="-1.065673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.415285"
                                 y3="1.266787"
                                 z3="0.098821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.162284"
                                 y3="-0.634628"
                                 z3="-1.569696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.00411"
                                 y3="0.299976"
                                 z3="1.229669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.768865"
                                 y3="-1.56888"
                                 z3="-0.404422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.261719"
                                 y3="-1.426693"
                                 z3="1.605113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.890572"
                                 y3="-0.349267"
                                 z3="0.880721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.97666"
                                 y3="0.515397"
                                 z3="1.193747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.847539"
                                 y3="-0.908276"
                                 z3="-0.424142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.990533"
                                 y3="0.808926"
                                 z3="0.265287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.855806"
                                 y3="-0.626471"
                                 z3="-1.372274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.913203"
                                 y3="0.227663"
                                 z3="-1.015642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.045472"
                                 y3="0.064041"
                                 z3="-0.716034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.330194"
                                 y3="1.192177"
                                 z3="-1.892791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.509849"
                                 y3="1.784321"
                                 z3="-0.272018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.099855"
                                 y3="2.035952"
                                 z3="0.504571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.664375"
                                 y3="-1.223823"
                                 z3="-2.361048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.242757"
                                 y3="-0.196067"
                                 z3="-2.003556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.421185"
                                 y3="0.83818"
                                 z3="1.997501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.922947"
                                 y3="-0.107476"
                                 z3="1.72021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.681137"
                                 y3="-2.116584"
                                 z3="-0.061252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.046053"
                                 y3="-2.333482"
                                 z3="-0.749193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.638998"
                                 y3="-1.531189"
                                 z3="2.641455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.947564"
                                 y3="-2.414398"
                                 z3="1.21692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.020407"
                                 y3="-1.55826"
                                 z3="-0.714374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.815044"
                                 y3="1.471662"
                                 z3="0.539048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.810008"
                                 y3="-1.065326"
                                 z3="-2.372823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.0404999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO/c13-10-4-5-12(11(14)8-10)16-9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,13,8,9,14,10,16,12,11,2,1,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,10.3,11.3,12.3/rA:31ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s4;s3;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.553565 0.000000 2.957231 6.042391 0.000000 5.176603 7.165036 2.459162 0.000000 7.334310 8.387004 5.142531 2.913725 0.000000 6.135836 8.009810 4.263029 2.486888 1.547307 0.000000 7.105129 7.513463 4.673977 2.484783 1.547314 2.542309 0.000000 5.412690 8.015898 3.179221 1.478764 2.545383 1.543568 2.955494 0.000000 6.481035 7.542596 3.709983 1.476414 2.539977 2.951630 1.544497 2.493635 0.000000 4.458335 6.992280 1.518042 1.425261 4.338311 3.763189 3.784036 2.481587 2.515936 0.000000 2.801926 4.656489 1.390002 3.094530 5.410681 4.665126 4.744641 3.963815 4.065775 2.513552 0.000000 1.815150 4.096449 2.395032 4.373639 6.469998 5.553064 5.947093 4.985556 5.423870 3.798425 1.423101 0.000000 4.110774 4.113895 2.499465 3.218577 5.170482 4.814151 4.179217 4.362357 3.676298 2.972473 1.420214 2.432966 0.000000 2.776315 2.791918 3.705384 5.418538 7.207226 6.424317 6.580895 6.093013 6.266829 4.987462 2.475886 1.405751 2.831346 0.000000 4.626300 2.799620 3.771957 4.527903 6.055357 5.790763 5.021978 5.589919 4.817930 4.384535 2.466679 2.811215 1.412435 2.455520 0.000000 4.085012 1.824521 4.218501 5.458546 7.004654 6.509344 6.161336 6.329395 5.990581 5.199540 2.831974 2.416879 2.430473 1.408768 1.405283 0.000000 8.047969 9.403090 5.695980 3.322797 1.110292 2.183597 2.182492 2.829944 2.818948 4.682606 6.160930 7.291181 5.979814 8.129897 6.966713 7.965993 0.000000 7.964769 8.575866 6.005400 3.920379 1.105962 2.192977 2.192172 3.507745 3.503773 5.339415 6.109404 7.054159 5.777348 7.641808 6.468772 7.359788 1.780188 0.000000 5.565996 7.107372 4.064570 2.780422 2.182679 1.106877 2.821516 2.168556 3.365795 3.923271 4.176585 4.887473 4.306422 5.611978 5.106997 5.690839 3.096110 2.508226 0.000000 6.645600 8.873945 5.043886 3.436146 2.196731 1.106745 3.509076 2.177162 3.948748 4.610436 5.543927 6.301674 5.831611 7.199754 6.788294 7.400267 2.504495 2.551932 1.787325 0.000000 8.135528 8.093068 5.635098 3.435336 2.196956 3.509436 1.107016 3.956155 2.179309 4.641589 5.658750 6.890771 4.920218 7.437575 5.639761 6.868876 2.504414 2.549438 3.840039 4.362057 0.000000 6.652197 6.514766 4.502982 2.771484 2.182049 2.816869 1.107293 3.358490 2.172242 3.936923 4.261487 5.341573 3.542841 5.791804 4.169170 5.266825 3.095250 2.509359 2.644144 3.836850 1.790274 0.000000 4.591522 7.876840 2.791650 2.102927 3.502727 2.185617 3.929795 1.104098 3.418195 2.574486 3.691201 4.482326 4.427078 5.682263 5.638549 6.156903 3.853498 4.347874 2.460440 2.545866 4.979390 4.136419 0.000000 6.250900 9.078753 3.930394 2.145291 2.855960 2.185228 3.417598 1.118441 2.825184 2.972494 4.892154 5.955712 5.291225 7.124101 6.574709 7.370899 2.687892 3.861182 3.089453 2.470498 4.239075 4.086235 1.796231 0.000000 7.277037 8.632780 4.416646 2.148499 2.831646 3.397573 2.177339 2.822164 1.118027 3.017666 4.991116 6.364983 4.701128 7.292217 5.881917 7.063404 2.654294 3.837149 4.078406 4.211773 2.467056 3.087047 3.815308 2.696033 0.000000 6.542350 7.076452 3.755507 2.115612 3.505561 3.944092 2.192101 3.430579 1.107222 2.642007 3.900960 5.298429 3.241874 6.022550 4.304256 5.587905 3.840017 4.353779 4.171223 4.988184 2.539368 2.486094 4.212421 3.817825 1.787122 0.000000 4.648635 7.914241 2.008601 2.140600 4.884204 4.177182 4.567058 2.685114 3.248906 1.107820 3.300886 4.399699 3.996094 5.705688 5.398351 6.098398 5.041980 5.934530 4.498812 4.831831 5.405707 4.870647 2.576898 2.844658 3.437681 3.507971 0.000000 5.028076 6.906795 2.150702 2.089294 4.853086 4.570658 3.979673 3.405491 2.580850 1.106774 2.785057 4.139484 2.860749 5.177262 4.214201 5.183661 5.164476 5.841222 4.720901 5.499999 4.647621 4.119463 3.655151 3.798433 3.032299 2.253624 1.813130 0.000000 4.983270 4.960516 2.783562 2.713256 4.606675 4.521742 3.422600 4.047227 2.806461 2.653521 2.182471 3.430438 1.091266 3.922366 2.160961 3.412997 5.319303 5.280274 4.215533 5.601852 4.049815 2.939297 4.365611 4.856132 3.799963 2.207360 3.743788 2.323755 0.000000 2.899045 2.933256 4.567830 6.399120 8.120708 7.246615 7.587251 6.953465 7.313200 5.942262 3.461945 2.173184 3.924019 1.092695 3.448758 2.185844 9.058994 8.505108 6.384345 7.935065 8.462737 6.778135 6.435755 7.985320 8.332383 7.105713 6.571438 6.184126 5.015054 0.000000 5.719786 2.933621 4.671249 5.032645 6.238667 6.233093 5.055116 6.165851 5.009416 5.038855 3.455958 3.904725 2.179075 3.444718 1.093521 2.175040 7.142689 6.559636 5.585251 7.267998 5.476690 4.161355 6.373857 7.108950 6.049890 4.371910 6.103741 4.723394 2.489198 4.351491 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5673259 0.2318737 0.1868372</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= 199 199 199 199 199 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="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= 9045 NPrTT= 44335 LenC2= 8010 LenP2D= 25736.</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= 206 RedAO= T EigKep= 5.93D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 199 199 199 200 200 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">-1515.07818593744</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.14350709564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065321158205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.35062503495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207117939302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.34072451967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009900515278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36612800254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025403482876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36936657049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003238567942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36943750727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070936782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36945177782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014270555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944630579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005472038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944605916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000246621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944688865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000829485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944713172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944717790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944717917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944717933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944717931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36944717933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1515.36944718</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">1.510438633836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.197363877703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.859077264939e+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=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   939524096 MDV=   712072524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072524 LenY=   712029647</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=  21321 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">-1.64171770e+00 -6.77091128e-01 -3.55477281e-01</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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364952 0.011743405 0.046147625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037613355 0.012596862 -0.026652607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004926480 -0.003005445 0.011711665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009082136 -0.013267471 0.012171874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004477346 0.003484538 -0.004307630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880009 0.006218015 0.001111352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001305428 -0.004663577 -0.005068927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013226958 0.005340369 -0.004021972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008837408 0.002095699 -0.006134736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693235 0.012332643 -0.003336436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004348723 0.003035381 0.004296964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000684291 -0.007630821 -0.035132180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007081485 -0.005861351 -0.002657455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004333555 0.002452972 0.000503828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206062 -0.001883246 -0.007152031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020455539 -0.006894023 0.013115899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000491967 -0.001302472 0.002321703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000259582 0.000186646 -0.000653927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116329 -0.001946154 0.001063997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000694933 0.000499633 0.001750121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001249856 -0.001520935 0.000304795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000696303 0.000034701 0.002091543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005355167 -0.003921708 -0.001888233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003271768 -0.003722239 0.002339802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002519392 0.000075555 0.003291330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000519150 0.001498808 0.001872215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007256400 -0.004852117 -0.004288023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004446358 -0.001808927 -0.002231416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748325 0.000520301 0.000986080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000877183 0.000326285 0.000459532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649419 -0.000161328 -0.002014751</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046147625</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009379674</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38417574592</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38418618213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010436213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38418615317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38418621779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38418623064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38418623212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38418623217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38418623218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1515.38418623</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.509801273700e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.170931868294e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.846194399235e+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=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   939524096 MDV=   712072524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072524 LenY=   712029647</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-100.701663 -100.700109 -18.791073 -14.008210 -9.987321 -9.980002 -9.968622 -9.966836 -9.938975 -9.928742 -9.927859 -9.924719 -9.922729 -9.901841 -9.900299 -9.898050 -9.180660 -9.178974 -7.006488 -7.005054 -6.992577 -6.992406 -6.991037 -6.990306 -0.968815 -0.860889 -0.817646 -0.784623 -0.749122 -0.732101 -0.694390 -0.684711 -0.673716 -0.635953 -0.578618 -0.576596 -0.559641 -0.535063 -0.506961 -0.488592 -0.460547 -0.453144 -0.437422 -0.428607 -0.411368 -0.406359 -0.401118 -0.391815 -0.387134 -0.376876 -0.369334 -0.365290 -0.354128 -0.346502 -0.336730 -0.322126 -0.313245 -0.300467 -0.292641 -0.290377 -0.286228 -0.280994 -0.269027 -0.263620 -0.260241 -0.229674 -0.196467 -0.185418 -0.052674 -0.038450 -0.030972 0.006072 0.041772 0.063751 0.076597 0.084741 0.088998 0.094270 0.110079 0.113288 0.116183 0.124619 0.131177 0.134907 0.144246 0.151029 0.154973 0.162908 0.174966 0.177579 0.187033 0.192565 0.198111 0.205444 0.207475 0.217049 0.225925 0.230886 0.242833 0.249355 0.263241 0.265234 0.281526 0.285220 0.291428 0.299426 0.315964 0.325279 0.326840 0.333260 0.346000 0.350745 0.352370 0.359069 0.361142 0.368024 0.389423 0.396215 0.396569 0.405393 0.408717 0.419600 0.423304 0.430600 0.441904 0.451341 0.459532 0.465689 0.475869 0.498956 0.502822 0.513947 0.536978 0.548301 0.564547 0.602647 0.607151 0.626129 0.645457 0.657224 0.673766 0.698396 0.703435 0.737182 0.756691 0.767337 0.788212 0.802646 0.822009 0.826025 0.859697 0.876398 0.883758 0.907377 0.933886 0.950378 0.971399 0.973570 0.990058 1.004919 1.007100 1.016293 1.057191 1.085614 1.093814 1.106252 1.119555 1.129655 1.144658 1.152776 1.159366 1.179214 1.208052 1.214183 1.247095 1.282104 1.319641 1.360085 1.421851 1.451320 1.516667 1.820343 5.873033 5.884594 5.903353 5.909414 5.917121 5.921442 8.770312 8.860378 22.238990 22.453863 22.500037 22.517435 22.559032 22.571936 22.595839 22.629758 22.656918 22.662163 22.673481 22.768377 31.507427 41.571614 217.663827 217.770722</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">137.016909 137.016911 29.115645 22.048131 15.959894 15.956504 15.955567 15.956595 15.959129 15.958640 15.954228 15.954957 15.954692 15.957779 15.958516 15.957796 21.398111 21.398315 20.479036 20.478868 20.497691 20.497526 20.497678 20.498279 2.477970 1.817747 1.900319 2.594549 2.383310 1.473413 1.449298 1.937900 2.003090 1.839393 1.527788 1.452922 1.602106 1.767292 1.277100 1.379530 1.205099 1.348082 1.669637 1.376344 1.122323 1.408414 1.224006 1.529240 1.253847 1.197781 1.203585 1.361788 1.816363 1.504784 1.487905 1.640255 1.128536 1.698434 1.405077 1.666482 1.410854 1.696793 2.395775 2.056862 2.435126 1.627649 1.942471 1.776002 1.488249 1.756453 2.668516 2.725402 2.169378 1.248449 1.164894 1.607646 1.157022 1.599520 1.348853 1.315664 1.261898 1.213796 1.484112 1.368177 0.918762 1.448483 1.503180 1.383790 1.290971 1.453120 1.343963 1.325358 1.148618 1.287591 1.274163 1.366061 1.802070 1.871952 1.455390 1.577252 1.283075 1.428825 1.178011 1.438388 1.250179 1.422830 1.527087 1.749429 1.756741 1.338230 1.755696 1.744249 1.963898 1.861094 1.878830 1.832989 2.067231 1.908704 1.756355 2.013237 2.372382 2.264066 2.061922 1.985548 2.199690 2.458147 1.994776 2.134779 2.112816 2.202813 2.246812 2.410586 1.905833 2.854650 2.227035 2.330729 2.459063 2.681891 2.134286 2.881195 3.174380 2.869683 3.041286 2.583381 2.636787 2.513376 2.809920 2.516937 2.691355 2.723161 2.802942 2.804768 2.713263 2.915138 2.958243 3.031504 2.975264 2.997961 2.996909 3.043661 3.020661 2.976413 2.953600 2.683711 3.039125 2.873431 2.768745 2.797498 2.790417 2.705187 3.180362 3.001007 2.972934 2.701532 2.708068 3.052212 3.062282 2.782446 3.093302 3.111884 3.567081 5.347859 16.519752 16.517558 16.536316 16.560144 16.568193 16.525995 34.831496 34.892542 57.408120 57.402963 57.405152 57.403245 57.409055 57.410050 57.398598 57.394802 57.387036 57.371141 57.396327 57.383531 80.074282 105.841025 561.868124 561.985131</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.509801273700D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2820.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T01:18:43.000+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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.026361 -0.017970 -0.257951 -0.110166 -0.400686 -0.403402 -0.387809 -0.349116 -0.376689 -0.326922 0.487792 -0.359784 -0.270608 -0.197015 -0.221413 -0.156774 0.194659 0.218451 0.211306 0.200850 0.198258 0.206056 0.245666 0.188680 0.192193 0.210801 0.224718 0.223672 0.280509 0.274886 0.251444</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="63">-9.98000 -9.96862 -9.96684 -9.93898 -9.92874 -9.92786 -9.92472 -9.92273 -9.90184 -9.90030 -9.89805 -9.18066 -9.17897 -7.00649 -7.00505 -6.99258 -6.99241 -6.99104 -6.99031 -0.96881 -0.86089 -0.81765 -0.78462 -0.74912 -0.73210 -0.69439 -0.68471 -0.67372 -0.63595 -0.57862 -0.57660 -0.55964 -0.53506 -0.50696 -0.48859 -0.46055 -0.45314 -0.43742 -0.42861 -0.41137 -0.40636 -0.40112 -0.39181 -0.38713 -0.37688 -0.36933 -0.36529 -0.35413 -0.34650 -0.33673 -0.32213 -0.31325 -0.30047 -0.29264 -0.29038 -0.28623 -0.28099 -0.26903 -0.26362 -0.26024 -0.22967 -0.19647 -0.18542</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.05267 -0.03845 -0.03097 0.00607 0.04177 0.06375 0.07660 0.08474 0.08900 0.09427 0.11008 0.11329 0.11618 0.12462 0.13118 0.13491 0.14425 0.15103 0.15497 0.16291 0.17497 0.17758 0.18703 0.19256 0.19811 0.20544 0.20747 0.21705 0.22592 0.23089 0.24283 0.24936 0.26324 0.26523 0.28153 0.28522 0.29143 0.29943 0.31596 0.32528 0.32684 0.33326 0.34600 0.35074 0.35237 0.35907 0.36114 0.36802 0.38942 0.39621 0.39657 0.40539 0.40872 0.41960 0.42330 0.43060 0.44190 0.45134 0.45953 0.46569 0.47587 0.49896 0.50282 0.51395 0.53698 0.54830 0.56455 0.60265 0.60715 0.62613 0.64546 0.65722 0.67377 0.69840 0.70344 0.73718 0.75669 0.76734 0.78821 0.80265 0.82201 0.82602 0.85970 0.87640 0.88376 0.90738 0.93389 0.95038 0.97140 0.97357 0.99006 1.00492 1.00710 1.01629 1.05719 1.08561 1.09381 1.10625 1.11955 1.12966 1.14466 1.15278 1.15937 1.17921 1.20805 1.21418 1.24709 1.28210 1.31964 1.36009 1.42185 1.45132 1.51667 1.82034 5.87303 5.88459 5.90335 5.90941 5.91712 5.92144 8.77031 8.86038 22.23899 22.45386 22.50004 22.51743 22.55903 22.57194 22.59584 22.62976 22.65692 22.66216 22.67348 22.76838 31.50743 41.57161 217.66383 217.77072</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-100.70166 -100.70011 -18.79107 -14.00821 -9.98732 -9.98000 -9.96862 -9.96684 -9.93898 -9.92874 -9.92786 -9.92472 -9.92273 -9.90184 -9.90030 -9.89805 -9.18066 -9.17897 -7.00649 -7.00505 -6.99258 -6.99241 -6.99104 -6.99031 -0.96881 -0.86089 -0.81765 -0.78462 -0.74912 -0.73210 -0.69439 -0.68471 -0.67372 -0.63595 -0.57862 -0.57660 -0.55964 -0.53506 -0.50696 -0.48859 -0.46055 -0.45314 -0.43742 -0.42861 -0.41137 -0.40636 -0.40112 -0.39181 -0.38713 -0.37688 -0.36933 -0.36529 -0.35413 -0.34650 -0.33673 -0.32213 -0.31325 -0.30047 -0.29264 -0.29038 -0.28623 -0.28099 -0.26903 -0.26362 -0.26024 -0.22967 -0.19647 -0.18542 -0.05267 -0.03845 -0.03097 0.00607 0.04177 0.06375 0.07660 0.08474 0.08900 0.09427 0.11008 0.11329 0.11618 0.12462 0.13118 0.13491 0.14425 0.15103 0.15497 0.16291 0.17497 0.17758 0.18703 0.19256 0.19811 0.20544 0.20747 0.21705 0.22592 0.23089 0.24283 0.24936 0.26324 0.26523 0.28153 0.28522 0.29143 0.29943 0.31596 0.32528 0.32684 0.33326 0.34600 0.35074 0.35237 0.35907 0.36114 0.36802 0.38942 0.39621 0.39657 0.40539 0.40872 0.41960 0.42330 0.43060 0.44190 0.45134 0.45953 0.46569 0.47587 0.49896 0.50282 0.51395 0.53698 0.54830 0.56455 0.60265 0.60715 0.62613 0.64546 0.65722 0.67377 0.69840 0.70344 0.73718 0.75669 0.76734 0.78821 0.80265 0.82201 0.82602 0.85970 0.87640 0.88376 0.90738 0.93389 0.95038 0.97140 0.97357 0.99006 1.00492 1.00710 1.01629 1.05719 1.08561 1.09381 1.10625 1.11955 1.12966 1.14466 1.15278 1.15937 1.17921 1.20805 1.21418 1.24709 1.28210 1.31964 1.36009 1.42185 1.45132 1.51667 1.82034 5.87303 5.88459 5.90335 5.90941 5.91712 5.92144 8.77031 8.86038 22.23899 22.45386 22.50004 22.51743 22.55903 22.57194 22.59584 22.62976 22.65692 22.66216 22.67348 22.76838 31.50743 41.57161 217.66383 217.77072</array>
                        <matrix cols="206"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">0.74384 1.22402 0.97467 1.01016 1.09086 0.92363 1.80329 1.79894 1.78517 0.22730 0.22791 0.22873 0.93000 0.87182 0.69902 0.96302 0.89659 0.63021 0.74383 1.22403 0.97454 1.01046 1.08742 0.92862 1.79204 1.80200 1.79352 0.22830 0.22774 0.22809 0.78534 0.90985 0.80510 0.76750 0.96338 0.79097 1.13239 0.85926 0.94920 0.90366 1.04378 1.21906 1.15274 0.24062 0.40356 0.34412 1.15916 0.83121 0.81423 0.67113 1.05360 1.01713 1.01174 0.20120 0.16714 0.13534 1.17430 0.81429 0.72396 0.61700 0.88411 0.88075 0.88893 0.14470 0.12543 0.14678 1.17429 0.81425 0.72451 0.62202 0.91474 0.88243 0.86315 0.16879 0.13738 0.08023 1.17429 0.81423 0.72493 0.62092 0.90572 0.87626 0.87657 0.14769 0.10563 0.12476 1.17433 0.81425 0.73270 0.63103 0.89195 0.83740 0.90192 0.14574 0.09800 0.13704 1.17435 0.81427 0.73229 0.62931 0.91652 0.87781 0.82984 0.19585 0.13089 0.07838 1.17445 0.81418 0.75183 0.63398 0.75685 0.85517 0.94756 0.08025 0.13556 0.20946 1.17441 0.81401 0.77485 0.25404 0.82464 0.85673 0.86268 -0.06217 0.02667 -0.01014 1.17444 0.81394 0.73931 0.71691 0.91697 0.85252 0.78091 0.10608 0.16101 0.02114 1.17433 0.81413 0.75184 0.49891 0.90346 0.84643 0.88302 0.13093 0.24376 0.02381 1.17436 0.81407 0.75226 0.51195 0.89674 0.84976 0.87916 0.15647 0.19671 -0.02462 1.17437 0.81410 0.75131 0.53153 0.86097 0.82795 0.93064 0.02498 0.14377 0.17962 1.17446 0.81403 0.74647 0.64926 0.81950 0.88051 0.84376 0.04107 0.14449 -0.01000 0.51277 0.29692 0.51507 0.26273 0.51157 0.27540 0.51333 0.28878 0.51328 0.29099 0.51188 0.27802 0.51502 0.24581 0.51223 0.29679 0.51260 0.28584 0.51748 0.28716 0.51518 0.24952 0.51492 0.27315 0.51646 0.24227 0.50729 0.21346 0.51158 0.23492</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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.029176 -0.062730 -0.248391 -0.061873 -0.400251 -0.381785 -0.371005 -0.364363 -0.379506 -0.359301 0.484271 -0.283219 -0.270610 -0.206856 -0.239233 -0.103572 0.190310 0.222208 0.213032 0.197889 0.195735 0.210095 0.239179 0.190975 0.201564 0.195362 0.235306 0.211932 0.241273 0.279244 0.253496</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">-1.87647088e+00 -8.11002824e-01 -4.11451367e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.7695 -2.0614 -1.0458</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3001</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.2074 -105.2511 -114.1310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2410 0.1772 0.7345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9891 3.9454 -4.9345 2.2410 0.1772 0.7345</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-104.3720 -15.7457 -63.0643 -26.1246 2.1488 2.9248 -41.3803 -12.0947 -15.6683 5.2179</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5137.4734 -712.2625 -1801.2146 -243.3755 177.1971 -268.3834 -77.8925 87.4715 -66.6118 -953.8491 -1178.1479 -409.2237 -10.7013 35.7136 -99.7665</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">-1515.3841862</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.201E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.382E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.7353548,2.9333414,-3.6686962,1.6661253,0.1317792,0.5460954</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8764709 -0.8110028 -0.4114514</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="2.07139984"
                        y3="1.26185351"
                        z3="2.84559284">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003222 -0.000004238 -0.000018625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003390 -0.000014657 -0.000007858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041582 0.000036194 -0.000049288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010989 -0.000012452 -0.000013983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000031689 0.000002235 0.000013984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003056 -0.000007904 -0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009502 0.000014430 0.000021003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001156 0.000000439 -0.000004489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005472 0.000005473 0.000017102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014836 -0.000000820 0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032370 -0.000031625 0.000060085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009218 -0.000000362 -0.000003067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011806 0.000012290 -0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014006 0.000009952 -0.000005697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007296 -0.000010332 0.000002541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003894 -0.000008145 0.000012233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007093 -0.000000254 -0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005870 -0.000001101 -0.000007472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001302 0.000005774 -0.000011583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007187 0.000005086 -0.000004541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001915 -0.000000081 0.000001060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005935 -0.000010229 -0.000010685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004762 0.000007067 -0.000006169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006274 0.000008759 0.000004080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008221 0.000006438 0.000008299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006014 0.000000943 0.000006267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001130 0.000008443 0.000004603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001111 0.000008666 0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003907 -0.000015617 -0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000307 -0.000008439 -0.000006492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003376 -0.000005934 0.000000995</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.21865739"
                        y3="0.60355092"
                        z3="-2.23358073"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.02667752"
                        y3="-0.59338583"
                        z3="1.8961845"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.16602058"
                        y3="-0.79757692"
                        z3="0.70077811"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.08598386"
                        y3="0.49979816"
                        z3="-1.06567336"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.41528458"
                        y3="1.26678701"
                        z3="0.09882144"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.16228407"
                        y3="-0.63462761"
                        z3="-1.56969606"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.00410991"
                        y3="0.29997635"
                        z3="1.22966862"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.76886517"
                        y3="-1.56888018"
                        z3="-0.40442167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.26171865"
                        y3="-1.42669311"
                        z3="1.60511266"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.89057183"
                        y3="-0.34926743"
                        z3="0.88072084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.97666006"
                        y3="0.51539706"
                        z3="1.19374667"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.84753883"
                        y3="-0.90827578"
                        z3="-0.42414158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.99053345"
                        y3="0.8089262"
                        z3="0.26528723"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.85580565"
                        y3="-0.62647091"
                        z3="-1.37227409"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.91320304"
                        y3="0.22766273"
                        z3="-1.0156422"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.04547153"
                        y3="0.064041"
                        z3="-0.71603436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.33019419"
                        y3="1.19217696"
                        z3="-1.89279111"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.50984883"
                        y3="1.78432065"
                        z3="-0.27201829"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.09985546"
                        y3="2.03595152"
                        z3="0.50457075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.66437536"
                        y3="-1.22382264"
                        z3="-2.36104789"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.24275728"
                        y3="-0.19606731"
                        z3="-2.00355555"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.42118477"
                        y3="0.83817991"
                        z3="1.99750133"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.92294748"
                        y3="-0.10747631"
                        z3="1.72020996"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.68113669"
                        y3="-2.11658425"
                        z3="-0.06125242"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.04605294"
                        y3="-2.33348234"
                        z3="-0.74919282"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.63899773"
                        y3="-1.53118878"
                        z3="2.64145526"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.94756435"
                        y3="-2.41439832"
                        z3="1.21691953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.0204067"
                        y3="-1.5582596"
                        z3="-0.71437423"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.81504445"
                        y3="1.47166186"
                        z3="0.5390484"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.81000773"
                        y3="-1.06532552"
                        z3="-2.3728228"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.0404999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15Cl2NO/c13-10-4-5-12(11(14)8-10)16-9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,13,8,9,14,10,16,12,11,2,1,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,10.3,11.3,12.3/rA:31ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s4;s3;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259502</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-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(C12H15Cl2NO)]</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="2.0714"
                        y3="1.26185"
                        z3="2.84559"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.21866"
                        y3="0.60355"
                        z3="-2.23358"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.02668"
                        y3="-0.59339"
                        z3="1.89619"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.16602"
                        y3="-0.79758"
                        z3="0.70078"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.08598"
                        y3="0.4998"
                        z3="-1.06567"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.41529"
                        y3="1.26679"
                        z3="0.09882"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.16228"
                        y3="-0.63463"
                        z3="-1.5697"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.00411"
                        y3="0.29998"
                        z3="1.22967"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.76887"
                        y3="-1.56888"
                        z3="-0.40442"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.26172"
                        y3="-1.42669"
                        z3="1.60511"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.89057"
                        y3="-0.34927"
                        z3="0.88072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.97666"
                        y3="0.5154"
                        z3="1.19375"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.84754"
                        y3="-0.90828"
                        z3="-0.42414"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.99053"
                        y3="0.80893"
                        z3="0.26529"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.85581"
                        y3="-0.62647"
                        z3="-1.37227"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9132"
                        y3="0.22766"
                        z3="-1.01564"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.04547"
                        y3="0.06404"
                        z3="-0.71603"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.33019"
                        y3="1.19218"
                        z3="-1.89279"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.50985"
                        y3="1.78432"
                        z3="-0.27202"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.09985"
                        y3="2.03595"
                        z3="0.50457"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.66438"
                        y3="-1.22382"
                        z3="-2.36105"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.24276"
                        y3="-0.19607"
                        z3="-2.00356"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.42119"
                        y3="0.83818"
                        z3="1.9975"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.92295"
                        y3="-0.10748"
                        z3="1.72021"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.68114"
                        y3="-2.11658"
                        z3="-0.06125"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.04605"
                        y3="-2.33348"
                        z3="-0.74919"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.6390"
                        y3="-1.53119"
                        z3="2.64146"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.94756"
                        y3="-2.4144"
                        z3="1.21692"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.02041"
                        y3="-1.55826"
                        z3="-0.71437"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.81504"
                        y3="1.47166"
                        z3="0.53905"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.81001"
                        y3="-1.06533"
                        z3="-2.37282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C12H15Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.0404999999999</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/C12H15Cl2NO/c13-10-4-5-12(11(14)8-10)16-9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,13,8,9,14,10,16,12,11,2,1,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,10.3,11.3,12.3/rA:31ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s4;s3;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;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-31100.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=000259502-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">000259502</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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000193 0.000062 0.078950 0.030247</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.349150e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1299.5519718030</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">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="2.0714"
                                 y3="1.261854"
                                 z3="2.845593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.218657"
                                 y3="0.603551"
                                 z3="-2.233581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.026678"
                                 y3="-0.593386"
                                 z3="1.896185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.166021"
                                 y3="-0.797577"
                                 z3="0.700778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.085984"
                                 y3="0.499798"
                                 z3="-1.065673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.415285"
                                 y3="1.266787"
                                 z3="0.098821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.162284"
                                 y3="-0.634628"
                                 z3="-1.569696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.00411"
                                 y3="0.299976"
                                 z3="1.229669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.768865"
                                 y3="-1.56888"
                                 z3="-0.404422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.261719"
                                 y3="-1.426693"
                                 z3="1.605113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.890572"
                                 y3="-0.349267"
                                 z3="0.880721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.97666"
                                 y3="0.515397"
                                 z3="1.193747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.847539"
                                 y3="-0.908276"
                                 z3="-0.424142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.990533"
                                 y3="0.808926"
                                 z3="0.265287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.855806"
                                 y3="-0.626471"
                                 z3="-1.372274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.913203"
                                 y3="0.227663"
                                 z3="-1.015642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.045472"
                                 y3="0.064041"
                                 z3="-0.716034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.330194"
                                 y3="1.192177"
                                 z3="-1.892791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.509849"
                                 y3="1.784321"
                                 z3="-0.272018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.099855"
                                 y3="2.035952"
                                 z3="0.504571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.664375"
                                 y3="-1.223823"
                                 z3="-2.361048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.242757"
                                 y3="-0.196067"
                                 z3="-2.003556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.421185"
                                 y3="0.83818"
                                 z3="1.997501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.922947"
                                 y3="-0.107476"
                                 z3="1.72021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.681137"
                                 y3="-2.116584"
                                 z3="-0.061252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.046053"
                                 y3="-2.333482"
                                 z3="-0.749193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.638998"
                                 y3="-1.531189"
                                 z3="2.641455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.947564"
                                 y3="-2.414398"
                                 z3="1.21692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.020407"
                                 y3="-1.55826"
                                 z3="-0.714374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.815044"
                                 y3="1.471662"
                                 z3="0.539048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.810008"
                                 y3="-1.065326"
                                 z3="-2.372823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.0404999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO/c13-10-4-5-12(11(14)8-10)16-9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,13,8,9,14,10,16,12,11,2,1,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,10.3,11.3,12.3/rA:31ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s4;s3;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.553565 0.000000 2.957232 6.042391 0.000000 5.176604 7.165036 2.459163 0.000000 7.334310 8.387004 5.142530 2.913724 0.000000 6.135837 8.009810 4.263029 2.486888 1.547306 0.000000 7.105130 7.513463 4.673977 2.484783 1.547315 2.542309 0.000000 5.412691 8.015898 3.179220 1.478763 2.545383 1.543569 2.955495 0.000000 6.481035 7.542595 3.709983 1.476413 2.539977 2.951630 1.544496 2.493635 0.000000 4.458336 6.992280 1.518041 1.425262 4.338311 3.763190 3.784036 2.481586 2.515937 0.000000 2.801926 4.656489 1.390003 3.094531 5.410681 4.665126 4.744641 3.963815 4.065775 2.513553 0.000000 1.815150 4.096450 2.395033 4.373640 6.469998 5.553064 5.947093 4.985556 5.423870 3.798425 1.423101 0.000000 4.110774 4.113894 2.499466 3.218578 5.170482 4.814152 4.179217 4.362358 3.676298 2.972474 1.420215 2.432966 0.000000 2.776316 2.791918 3.705384 5.418538 7.207226 6.424317 6.580894 6.093013 6.266828 4.987462 2.475885 1.405751 2.831346 0.000000 4.626300 2.799619 3.771958 4.527904 6.055357 5.790764 5.021979 5.589919 4.817930 4.384535 2.466679 2.811215 1.412434 2.455519 0.000000 4.085012 1.824521 4.218502 5.458547 7.004654 6.509345 6.161336 6.329395 5.990580 5.199541 2.831974 2.416879 2.430473 1.408767 1.405283 0.000000 8.047969 9.403090 5.695980 3.322797 1.110292 2.183597 2.182493 2.829944 2.818949 4.682606 6.160931 7.291181 5.979814 8.129897 6.966713 7.965993 0.000000 7.964769 8.575866 6.005400 3.920378 1.105962 2.192976 2.192173 3.507745 3.503773 5.339415 6.109404 7.054159 5.777348 7.641808 6.468772 7.359788 1.780188 0.000000 5.565996 7.107372 4.064570 2.780422 2.182679 1.106877 2.821516 2.168557 3.365795 3.923272 4.176586 4.887474 4.306422 5.611978 5.106998 5.690839 3.096110 2.508226 0.000000 6.645600 8.873944 5.043885 3.436146 2.196731 1.106745 3.509077 2.177163 3.948749 4.610436 5.543926 6.301673 5.831612 7.199754 6.788294 7.400266 2.504496 2.551932 1.787324 0.000000 8.135528 8.093067 5.635097 3.435335 2.196957 3.509436 1.107016 3.956155 2.179309 4.641589 5.658750 6.890771 4.920218 7.437574 5.639761 6.868876 2.504415 2.549438 3.840040 4.362058 0.000000 6.652197 6.514766 4.502982 2.771484 2.182049 2.816869 1.107294 3.358491 2.172242 3.936924 4.261487 5.341573 3.542841 5.791803 4.169171 5.266825 3.095251 2.509359 2.644144 3.836851 1.790274 0.000000 4.591523 7.876840 2.791650 2.102927 3.502727 2.185618 3.929795 1.104097 3.418194 2.574486 3.691201 4.482326 4.427078 5.682263 5.638549 6.156903 3.853498 4.347873 2.460439 2.545865 4.979390 4.136419 0.000000 6.250900 9.078752 3.930393 2.145290 2.855960 2.185228 3.417598 1.118440 2.825185 2.972493 4.892154 5.955711 5.291225 7.124100 6.574709 7.370899 2.687892 3.861182 3.089452 2.470498 4.239075 4.086235 1.796231 0.000000 7.277037 8.632780 4.416646 2.148498 2.831646 3.397573 2.177339 2.822163 1.118028 3.017666 4.991117 6.364983 4.701128 7.292216 5.881917 7.063404 2.654294 3.837149 4.078406 4.211773 2.467056 3.087048 3.815308 2.696033 0.000000 6.542350 7.076451 3.755507 2.115612 3.505560 3.944092 2.192100 3.430579 1.107222 2.642007 3.900961 5.298429 3.241874 6.022549 4.304256 5.587905 3.840017 4.353779 4.171223 4.988184 2.539367 2.486094 4.212421 3.817825 1.787123 0.000000 4.648636 7.914241 2.008601 2.140600 4.884204 4.177182 4.567058 2.685114 3.248905 1.107819 3.300886 4.399699 3.996095 5.705688 5.398351 6.098398 5.041979 5.934530 4.498812 4.831830 5.405706 4.870647 2.576898 2.844657 3.437680 3.507971 0.000000 5.028076 6.906795 2.150701 2.089294 4.853087 4.570658 3.979673 3.405491 2.580850 1.106774 2.785057 4.139483 2.860749 5.177261 4.214201 5.183661 5.164477 5.841222 4.720902 5.500000 4.647622 4.119464 3.655151 3.798433 3.032299 2.253625 1.813130 0.000000 4.983270 4.960516 2.783562 2.713257 4.606676 4.521743 3.422600 4.047227 2.806461 2.653522 2.182471 3.430438 1.091266 3.922366 2.160961 3.412998 5.319304 5.280275 4.215533 5.601852 4.049815 2.939298 4.365611 4.856132 3.799963 2.207360 3.743788 2.323755 0.000000 2.899045 2.933256 4.567830 6.399120 8.120708 7.246615 7.587250 6.953464 7.313200 5.942262 3.461944 2.173184 3.924019 1.092695 3.448757 2.185843 9.058994 8.505108 6.384345 7.935064 8.462736 6.778135 6.435755 7.985319 8.332383 7.105712 6.571438 6.184125 5.015054 0.000000 5.719787 2.933620 4.671250 5.032645 6.238668 6.233094 5.055116 6.165852 5.009416 5.038856 3.455959 3.904725 2.179075 3.444718 1.093522 2.175040 7.142690 6.559637 5.585251 7.267998 5.476690 4.161355 6.373858 7.108950 6.049891 4.371910 6.103741 4.723394 2.489198 4.351491 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15Cl2NO</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="-1.844774"
                                 y3="2.918473"
                                 z3="0.546089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.247981"
                                 y3="-2.085042"
                                 z3="0.36854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.397287"
                                 y3="1.583515"
                                 z3="-0.845409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.454787"
                                 y3="0.263531"
                                 z3="-0.577422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.065514"
                                 y3="-1.372294"
                                 z3="1.216854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.388153"
                                 y3="-0.069042"
                                 z3="1.70355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.2585"
                                 y3="-2.000789"
                                 z3="0.055861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.183502"
                                 y3="0.91511"
                                 z3="0.532155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.069768"
                                 y3="-0.978467"
                                 z3="-1.086377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.703556"
                                 y3="1.102506"
                                 z3="-1.451002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.613313"
                                 y3="0.667115"
                                 z3="-0.578935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.774581"
                                 y3="1.167125"
                                 z3="0.07426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.593195"
                                 y3="-0.709908"
                                 z3="-0.925939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.880819"
                                 y3="0.349223"
                                 z3="0.363067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.69381"
                                 y3="-1.549341"
                                 z3="-0.644921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.822259"
                                 y3="-1.009442"
                                 z3="-0.004663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.09466"
                                 y3="-1.144851"
                                 z3="0.867747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.161122"
                                 y3="-2.091561"
                                 z3="2.05152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.400685"
                                 y3="-0.307283"
                                 z3="2.143238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.99755"
                                 y3="0.417255"
                                 z3="2.489067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.77319"
                                 y3="-2.899485"
                                 z3="-0.335194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.262548"
                                 y3="-2.312888"
                                 z3="0.425692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.593575"
                                 y3="1.786705"
                                 z3="0.865831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.178887"
                                 y3="1.288038"
                                 z3="0.184243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.06583"
                                 y3="-0.772608"
                                 z3="-1.550562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.426297"
                                 y3="-1.40196"
                                 z3="-1.8817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.163768"
                                 y3="2.088945"
                                 z3="-1.656929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.489446"
                                 y3="0.580294"
                                 z3="-2.403053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.28643"
                                 y3="-1.140488"
                                 z3="-1.407313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.760628"
                                 y3="0.765431"
                                 z3="0.859745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.664431"
                                 y3="-2.60748"
                                 z3="-0.919271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.0404999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15Cl2NO/c13-10-4-5-12(11(14)8-10)16-9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,13,8,9,14,10,16,12,11,2,1,4,3/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,10.3,11.3,12.3/rA:31ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s4;s3;s1s11;s11;s12;s13;s2s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5673258 0.2318737 0.1868372</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= 9045 NPrTT= 44335 LenC2= 8010 LenP2D= 25736.</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= 206 RedAO= T EigKep= 5.93D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 199 199 199 199 200 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">-1515.11402111575</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.17071489783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056693782073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.36827616798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197561270151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.35894055559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009335612389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.37987065337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020930097784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38406422066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004193567293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38412129681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057076147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38414122485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019928039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38424174478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100519929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38424142192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000322856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38424210663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000684709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38424226729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38424231032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38424231191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38424231208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.38424231209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1515.38424231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.509801073018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.170931941691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.846194654557e+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=231886681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148732 IEndB=      148732 NGot=   939524096 MDV=   712072184</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072184 LenY=   712029307</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=  21321 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= 939523576 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=231747188.</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= 21321 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= 9.77D-15 1.04D-09 XBig12= 2.89D+02 9.86D+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= 9.77D-15 1.04D-09 XBig12= 7.27D+01 1.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 9.77D-15 1.04D-09 XBig12= 5.91D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 9.77D-15 1.04D-09 XBig12= 5.71D-04 3.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 9.77D-15 1.04D-09 XBig12= 1.13D-07 2.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.77D-15 1.04D-09 XBig12= 8.32D-12 2.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.77D-15 1.04D-09 XBig12= 1.47D-15 3.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 443 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 157.54 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">192.214 14.085 171.233 -16.896 7.934 109.187</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.419 36.692 327.672 -49.242 23.850 178.389</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">PT1959.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T01:27:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.70167 -100.70011 -18.79108 -14.00817 -9.98731 -9.97998 -9.96862 -9.96683 -9.93898 -9.92876 -9.92785 -9.92471 -9.92271 -9.90186 -9.90031 -9.89807 -9.18066 -9.17897 -7.00649 -7.00505 -6.99258 -6.99241 -6.99104 -6.99030 -0.96882 -0.86089 -0.81764 -0.78462 -0.74912 -0.73212 -0.69438 -0.68471 -0.67371 -0.63595 -0.57862 -0.57659 -0.55964 -0.53506 -0.50696 -0.48860 -0.46056 -0.45314 -0.43742 -0.42860 -0.41137 -0.40636 -0.40112 -0.39181 -0.38714 -0.37687 -0.36933 -0.36528 -0.35412 -0.34650 -0.33673 -0.32212 -0.31324 -0.30047 -0.29264 -0.29038 -0.28623 -0.28099 -0.26903 -0.26362 -0.26024 -0.22967 -0.19646 -0.18538</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.05267 -0.03844 -0.03096 0.00607 0.04180 0.06374 0.07661 0.08475 0.08898 0.09427 0.11009 0.11329 0.11618 0.12461 0.13120 0.13491 0.14426 0.15102 0.15498 0.16291 0.17497 0.17758 0.18703 0.19254 0.19810 0.20544 0.20746 0.21707 0.22593 0.23089 0.24292 0.24936 0.26329 0.26533 0.28152 0.28524 0.29143 0.29943 0.31588 0.32527 0.32683 0.33329 0.34601 0.35076 0.35237 0.35907 0.36115 0.36794 0.38942 0.39619 0.39654 0.40539 0.40876 0.41959 0.42332 0.43061 0.44187 0.45137 0.45952 0.46567 0.47584 0.49898 0.50282 0.51400 0.53703 0.54828 0.56450 0.60259 0.60717 0.62611 0.64544 0.65721 0.67374 0.69836 0.70342 0.73716 0.75664 0.76724 0.78822 0.80267 0.82201 0.82599 0.85969 0.87640 0.88376 0.90737 0.93389 0.95038 0.97138 0.97357 0.99007 1.00489 1.00709 1.01626 1.05719 1.08559 1.09382 1.10630 1.11955 1.12962 1.14464 1.15278 1.15929 1.17921 1.20803 1.21419 1.24706 1.28213 1.31964 1.36006 1.42186 1.45133 1.51670 1.82033 5.87301 5.88458 5.90333 5.90939 5.91710 5.92142 8.77029 8.86035 22.23900 22.45385 22.50004 22.51744 22.55904 22.57193 22.59583 22.62977 22.65691 22.66215 22.67349 22.76839 31.50747 41.57161 217.66382 217.77072</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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.029078 -0.062741 -0.248438 -0.062058 -0.400043 -0.381789 -0.371333 -0.364644 -0.379351 -0.359139 0.484666 -0.283228 -0.270879 -0.206833 -0.239241 -0.103574 0.190300 0.222201 0.213039 0.197899 0.195792 0.210173 0.239290 0.191026 0.201593 0.195355 0.235206 0.211886 0.241238 0.279235 0.253471</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.029078 -0.062741 -0.248438 -0.062058 0.012458 0.029149 0.034632 0.065672 0.017597 0.087953 0.484666 -0.283228 -0.029641 0.072402 0.014230 -0.103574</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">1.92967972e+00 -6.29003690e-01 -4.78793978e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92214235e+02 1.40850992e+01 1.71232950e+02 -1.68962008e+01 7.93413929e+00 1.09186651e+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">-9.6079 -4.1428 -0.0013 0.0020 0.0025 9.5856 20.0309 30.9665 42.9508</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">16.1381 30.4453 42.4263 77.1581 113.0522 144.9988 163.7468 173.4875 204.8558 230.3954 242.9019 327.0525 343.9931 359.6995 373.5796 379.9049 388.8493 433.8904 439.0375 448.7953 537.1419 544.5590 591.1551 620.4901 673.8763 697.0553 757.0970 775.3763 787.0300 806.2707 841.4891 849.0099 860.2996 861.5750 906.4902 916.6428 954.0988 996.5855 1021.5000 1031.0950 1045.6455 1083.4371 1100.2020 1106.8562 1133.1011 1144.4526 1154.7578 1182.9675 1209.4431 1222.9626 1247.3213 1260.3513 1269.4497 1304.8848 1331.6096 1337.5828 1342.9012 1348.4311 1353.2638 1359.5489 1378.1450 1388.1261 1394.2224 1451.1251 1457.0569 1461.3807 1464.6698 1465.4001 1473.6429 1484.4876 1566.7315 1590.2783 2871.8231 2876.8503 2967.1053 2975.2175 2984.4791 2990.3491 3014.6492 3038.4293 3042.1781 3048.7692 3053.8080 3059.5936 3165.4956 3180.8772 3191.9973</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.1030 5.0165 3.7731 4.8541 5.6730 5.0173 5.9569 12.4772 4.1863 2.8828 2.0678 6.9107 3.9780 2.4804 3.4208 4.5133 3.4376 3.1853 3.0907 3.3658 1.8000 3.9439 5.1522 5.8704 6.7301 3.4689 3.6166 7.5576 1.6014 1.4760 1.9601 2.9173 1.3782 2.5723 2.4803 1.3572 1.3081 2.4835 3.2593 2.1189 2.0167 2.3808 1.3850 2.0781 2.0220 1.3175 1.2711 2.1004 1.3827 2.3963 1.3451 1.2671 1.1872 1.7581 1.3410 1.6492 1.4544 1.9220 1.5230 1.8005 1.6878 4.8731 1.3750 1.0965 2.6689 1.0954 1.0882 1.0910 1.0926 1.1005 7.9010 7.6331 1.0705 1.0701 1.0640 1.0572 1.0617 1.0609 1.0883 1.0960 1.1067 1.1026 1.0947 1.1015 1.0895 1.0932 1.0945</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0008 0.0027 0.0040 0.0170 0.0427 0.0622 0.0941 0.2213 0.1035 0.0902 0.0719 0.4355 0.2773 0.1891 0.2813 0.3838 0.3062 0.3533 0.3510 0.3994 0.3060 0.6891 1.0608 1.3316 1.8007 0.9930 1.2214 2.6771 0.5844 0.5653 0.8178 1.2390 0.6010 1.1250 1.2008 0.6719 0.7016 1.4532 2.0038 1.3273 1.2992 1.6466 0.9878 1.5001 1.5295 1.0167 0.9986 1.7318 1.1917 2.1116 1.2330 1.1859 1.1272 1.7638 1.4010 1.7384 1.5453 2.0590 1.6433 1.9608 1.8887 5.5324 1.5747 1.3604 3.3384 1.3784 1.3754 1.3803 1.3980 1.4288 11.4268 11.3736 5.2019 5.2181 5.5192 5.5138 5.5715 5.5896 5.8275 5.9613 6.0349 6.0386 6.0148 6.0750 6.4323 6.5169 6.5705</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.0317 0.0511 0.2509 0.1753 0.2935 1.6780 0.1666 4.6045 1.9732 6.6795 0.8251 0.7714 8.9402 1.0672 4.6633 1.7439 4.4734 11.6201 3.8253 0.6998 0.1281 6.3276 2.0062 31.2860 30.4455 1.1500 5.6494 121.3622 53.1649 0.0009 68.9593 45.6930 22.4353 112.3186 44.3309 0.3976 3.6138 63.4989 32.3645 59.6383 3.5006 36.5529 0.1068 40.7970 5.2725 3.2230 3.4838 133.6165 60.8422 69.6459 35.4136 3.6321 3.0968 21.9628 5.2192 20.5273 3.1753 33.4792 9.5784 5.6732 33.6433 1.6044 3.9233 10.3430 230.6509 6.2368 8.5348 6.7028 4.4523 17.4836 21.7695 6.4983 44.1468 178.2330 40.5794 83.8337 23.8503 28.7582 57.6064 49.3786 19.8690 37.3921 25.2681 85.1802 2.2325 0.0358 7.0782</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.07 -0.02 0.06 0.12 -0.05 0.08 0.00 0.04 -0.12 0.00 0.05 -0.06 -0.26 -0.04 0.09 -0.22 0.01 0.03 -0.21 0.00 0.03 -0.05 0.01 0.00 -0.04 0.00 0.01 0.04 0.05 -0.07 0.02 0.03 -0.09 0.06 -0.01 0.00 0.01 0.04 -0.14 0.09 -0.03 0.05 0.04 0.02 -0.09 0.08 -0.02 0.00 -0.22 -0.11 0.18 -0.38 -0.04 0.11 -0.27 0.08 -0.05 -0.25 -0.03 0.07 -0.24 -0.04 0.09 -0.26 0.07 -0.04 -0.03 0.05 -0.06 0.00 -0.05 0.08 0.01 -0.07 0.09 -0.01 0.04 -0.04 0.03 0.06 -0.04 0.08 0.06 -0.09 -0.02 0.06 -0.22 0.11 -0.05 0.12 0.03 0.03 -0.13 0.10 -0.07 0.15 -0.08 0.02 -0.08 -0.01 -0.05 -0.05 0.02 0.00 -0.03 0.05 0.13 0.07 0.11 0.20 -0.03 -0.04 0.04 0.17 0.08 0.09 -0.13 -0.05 -0.08 0.07 -0.02 -0.07 -0.06 -0.02 -0.04 -0.03 0.02 -0.04 0.04 -0.07 -0.03 -0.09 0.00 -0.02 0.03 -0.08 -0.01 -0.10 -0.05 -0.01 -0.05 0.03 0.06 -0.01 0.07 0.22 0.14 0.13 0.28 0.04 0.16 0.27 -0.11 -0.09 -0.02 0.25 -0.03 0.12 0.25 0.12 0.14 -0.19 0.08 0.03 -0.21 -0.06 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</module>
