<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.79952"
                        y3="3.03997"
                        z3="-2.20908"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.80264"
                        y3="-0.34138"
                        z3="-2.72125"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.06873"
                        y3="-0.5229"
                        z3="1.91311"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.53099"
                        y3="-1.08522"
                        z3="1.92078"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.49877"
                        y3="-2.28385"
                        z3="-0.49453"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.00175"
                        y3="-0.4508"
                        z3="-0.41108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.48994"
                        y3="-0.14655"
                        z3="-0.15599"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.35036"
                        y3="-1.0910"
                        z3="-0.35943"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.61376"
                        y3="-0.11986"
                        z3="-1.63768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73708"
                        y3="-0.18752"
                        z3="0.7614"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44355"
                        y3="-0.21751"
                        z3="0.87045"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61637"
                        y3="0.88494"
                        z3="-1.11213"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.90802"
                        y3="0.42032"
                        z3="-1.70583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0300"
                        y3="0.35988"
                        z3="0.72464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.60011"
                        y3="0.64994"
                        z3="-0.5159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.50735"
                        y3="0.72857"
                        z3="0.95145"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.65979"
                        y3="1.79281"
                        z3="-1.02576"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.61626"
                        y3="1.72828"
                        z3="0.00548"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.34274"
                        y3="-0.11537"
                        z3="-4.04852"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.7068"
                        y3="-0.24502"
                        z3="3.18633"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.62282"
                        y3="-2.20737"
                        z3="2.03702"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.88791"
                        y3="0.95294"
                        z3="-1.92879"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.36914"
                        y3="0.6593"
                        z3="-2.65668"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.58621"
                        y3="0.5537"
                        z3="1.63382"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.60798"
                        y3="1.0692"
                        z3="-0.55598"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.22215"
                        y3="0.63309"
                        z3="1.76849"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.42662"
                        y3="2.4577"
                        z3="0.04853"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.20314"
                        y3="-0.76772"
                        z3="-4.22369"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5899"
                        y3="0.94165"
                        z3="-4.18081"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.49309"
                        y3="-0.4074"
                        z3="-4.68192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.90721"
                        y3="0.82609"
                        z3="3.28463"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.61436"
                        y3="-0.84664"
                        z3="3.29036"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.93302"
                        y3="-0.56514"
                        z3="3.89715"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.74083"
                        y3="-2.88129"
                        z3="1.17659"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.97293"
                        y3="-2.67857"
                        z3="2.96266"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.58932"
                        y3="-1.85361"
                        z3="2.13258"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 15 Cl 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.62179999999984</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/C16H15ClO4/c1-19-12-8-7-10(17)9-11(12)16(18)15-13(20-2)5-4-6-14(15)21-3/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,13,14,18,16,12,17,7,11,9,10,6,8,1,5,4,2,3/E:(2,3)(5,6)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6s7;s2s6;s3s6;s4s7;s7;s9;s10;s13s14;s11;s1s12;s16s17;s2;s3;s4;s12;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16778.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=000182863.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="37">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 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 5 6 6 6 7 7 7 9 10 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">17 9 19 10 20 11 21 8 8 9 10 8 11 12 13 14 16 17 22 15 23 15 24 25 18 26 18 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7249 1.3715 1.4507 1.3732 1.451 1.3652 1.4483 1.2096 1.4969 1.4102 1.4088 1.494 1.4029 1.4121 1.4041 1.4045 1.4259 1.3858 1.0964 1.3956 1.0834 1.3957 1.0833 1.0923 1.3806 1.0898 1.408 1.0911 1.0939 1.0936 1.0993 1.0941 1.0938 1.0984 1.0993 1.0961 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 10 11 8 8 9 8 8 11 5 5 6 2 2 6 3 3 6 4 4 7 7 7 17 9 9 15 10 10 15 13 13 14 11 11 18 1 1 12 16 16 17 2 2 2 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">19 20 21 9 10 10 11 12 12 6 7 7 6 13 13 6 14 14 7 16 16 17 22 22 15 23 23 15 24 24 14 25 25 18 26 26 12 18 18 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.5221 118.3693 120.9344 121.4931 121.5116 116.97 125.8854 115.9669 118.1315 121.9194 123.0262 115.0448 113.118 124.6743 122.1772 113.4748 124.4152 122.1093 129.6887 109.2821 121.0062 120.2479 119.3485 120.4 118.6218 121.3158 120.0623 118.7031 121.3598 119.9365 121.4042 119.3037 119.2917 120.0235 118.2805 121.6951 119.4672 118.7226 121.8102 118.7789 121.0379 120.1831 110.2701 110.2074 101.422 112.2901 110.9316 111.2095 110.2958 110.0589 101.6687 112.2056 110.8666 111.2636 110.1734 101.5705 110.3679 111.2945 111.5416 111.4777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">19 19 9 9 9 20 20 10 10 10 21 21 11 11 11 9 9 10 10 8 8 10 10 8 8 9 9 11 11 12 12 8 8 12 12 8 8 11 11 2 2 6 6 3 3 6 6 4 4 7 7 7 7 22 22 9 9 23 23 10 10 24 24 11 11 26 26 1 1 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 9 19 19 19 10 10 20 20 20 11 11 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">6 13 28 29 30 6 14 31 32 33 7 16 34 35 36 5 7 5 7 2 13 2 13 3 14 3 14 5 6 5 6 4 16 4 16 17 22 17 22 15 23 15 23 15 24 15 24 18 26 18 26 1 18 1 18 14 25 14 25 13 25 13 25 17 27 17 27 16 27 16 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-176.4083 5.5674 60.348 -64.179 177.9385 -177.5043 2.789 59.5929 -64.7404 177.249 -5.8502 175.9133 -61.5999 -179.6433 62.0188 82.9627 -95.9425 -95.1484 85.9464 5.1138 -176.8058 -176.693 1.3874 -2.4933 177.2211 179.3139 -0.9717 56.8913 -124.217 -121.6091 57.2826 3.1574 -178.7848 -178.3715 -0.3136 178.5513 -0.761 -0.071 -179.3833 177.0638 -2.8353 -0.7894 179.3116 179.6564 -0.0646 -0.026 -179.7471 178.8887 -1.4548 0.472 -179.8715 -179.6922 0.3103 -0.3872 179.6153 -0.2822 179.9574 179.6182 -0.1422 0.6777 -179.5619 -179.5971 0.1632 -0.2326 179.6744 -179.877 0.03 179.8485 -0.0593 -0.154 179.9382</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 65465 LenC2= 11489 LenP2D= 36747.</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= 248 RedAO= T EigKep= 4.65D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 15 out of a maximum of 178</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="102">0.00313 0.00420 0.00979 0.01021 0.01235 0.01421 0.01627 0.01714 0.01764 0.01987 0.01993 0.02006 0.02037 0.02045 0.02064 0.02077 0.02090 0.02096 0.02116 0.02125 0.02146 0.02162 0.02167 0.02225 0.02396 0.04671 0.06196 0.09922 0.09929 0.10139 0.10609 0.10622 0.10814 0.15762 0.15907 0.15991 0.15992 0.15999 0.15999 0.16000 0.16002 0.16005 0.16008 0.16017 0.16049 0.16065 0.16398 0.16688 0.21815 0.22123 0.22720 0.23005 0.23517 0.24024 0.24345 0.24802 0.24946 0.24985 0.25002 0.25031 0.25121 0.25610 0.26261 0.26534 0.28014 0.32256 0.33757 0.33766 0.33862 0.33879 0.34125 0.34228 0.34264 0.34352 0.34373 0.34393 0.34519 0.34669 0.34734 0.34845 0.35595 0.35614 0.38125 0.38362 0.38642 0.39604 0.40395 0.40905 0.41380 0.42916 0.44320 0.44426 0.45060 0.46137 0.46434 0.46740 0.48667 0.49107 0.50263 0.51642 0.88166 0.95514</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.84139286D-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">0.00171005 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">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 R33 R34 R35 R36 R37 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 A59 A60 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">3.45412 2.64196 2.76881 2.65626 2.77081 2.62768 2.78472 2.39234 2.86567 2.68498 2.68149 2.82846 2.71091 2.69812 2.68004 2.67791 2.68792 2.64038 2.06682 2.66462 2.06510 2.66507 2.06511 2.07023 2.65248 2.06700 2.66896 2.06680 2.09142 2.09251 2.07750 2.09098 2.09166 2.07845 2.08220 2.08090 2.08956 2.06032 2.05575 2.12708 2.11633 2.09524 2.06933 2.18438 2.02969 2.06195 2.09425 2.13389 2.05422 2.00523 2.16629 2.11101 2.00456 2.16160 2.11668 2.22670 1.96914 2.08692 2.10692 2.07442 2.10081 2.07621 2.11418 2.09276 2.07217 2.11733 2.09364 2.12095 2.08169 2.08055 2.11899 2.05419 2.10963 2.08571 2.07829 2.11911 2.06911 2.10645 2.10738 1.94026 1.94324 1.83009 1.91691 1.91590 1.91569 1.94150 1.94033 1.83364 1.91694 1.91434 1.91545 1.92273 1.82339 1.93355 1.94232 1.90739 1.93357 -3.10435 0.07574 1.04275 -1.10070 3.11198 -3.08489 0.08489 1.02123 -1.12106 3.09132 0.38333 -2.72622 -1.51190 2.68358 0.60073 1.13514 -1.96382 -1.93290 1.25133 0.11442 -3.06432 -3.09966 0.00477 -0.04502 3.06917 -3.11502 -0.00083 0.52298 -2.66228 -2.48732 0.61060 0.25613 -2.91942 -3.01896 0.08867 2.94954 -0.14313 -0.07037 3.12015 3.09754 -0.03485 -0.00334 -3.13573 3.10722 -0.02412 -0.00444 -3.13578 3.06641 -0.04623 -0.04598 3.12456 -3.11992 0.00741 -0.02800 3.09933 -0.00214 3.14136 3.13037 -0.00932 0.00596 -3.13754 3.13744 -0.00606 -0.01766 -3.13543 3.09407 -0.02370 -3.11838 -0.00062 0.03742 -3.12801</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00008 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 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 0.00000 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="168">0.00014 0.00003 0.00000 0.00002 0.00000 0.00004 0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00007 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00008 0.00001 -0.00001 0.00000 0.00009 -0.00005 -0.00005 -0.00007 -0.00005 0.00012 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00021 0.00014 -0.00008 -0.00007 -0.00007 -0.00018 -0.00033 0.00022 0.00020 0.00022 -0.00059 -0.00045 -0.00026 -0.00028 -0.00028 0.00045 0.00040 0.00043 0.00038 0.00000 0.00006 0.00002 0.00008 -0.00016 -0.00002 -0.00018 -0.00003 -0.00010 -0.00004 0.00004 0.00009 0.00034 0.00018 0.00020 0.00004 -0.00019 -0.00020 -0.00008 -0.00009 0.00000 -0.00003 -0.00006 -0.00010 0.00013 0.00006 -0.00003 -0.00009 -0.00011 -0.00011 0.00003 0.00002 0.00004 0.00004 0.00006 0.00006 0.00000 0.00001 0.00003 0.00005 0.00004 0.00003 0.00011 0.00010 -0.00007 -0.00004 -0.00006 -0.00004 0.00003 0.00000 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">0.00002 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00014 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00006 0.00003 0.00004 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00006 -0.00001 -0.00003 0.00001 -0.00010 -0.00002 0.00002 0.00009 0.00003 -0.00002 0.00029 0.00048 -0.00031 -0.00032 -0.00031 -0.00104 -0.00092 0.00068 0.00071 0.00066 -0.00062 -0.00009 0.00054 0.00049 0.00051 0.00091 0.00072 0.00105 0.00087 0.00038 0.00021 0.00024 0.00006 -0.00021 -0.00032 -0.00007 -0.00018 -0.00005 0.00014 -0.00025 -0.00006 0.00037 -0.00020 0.00057 0.00001 0.00014 0.00018 -0.00004 -0.00001 -0.00012 -0.00012 0.00007 0.00008 0.00004 -0.00003 0.00016 0.00009 -0.00046 -0.00047 0.00003 0.00002 -0.00001 0.00006 -0.00005 0.00002 -0.00009 -0.00004 -0.00010 -0.00004 -0.00002 -0.00008 0.00005 0.00000 -0.00001 -0.00012 -0.00001 -0.00012 0.00004 0.00015 -0.00003 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">0.00016 0.00006 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00008 0.00005 -0.00004 -0.00002 -0.00011 0.00005 0.00006 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00010 0.00000 -0.00003 0.00002 0.00010 -0.00006 -0.00003 -0.00013 -0.00002 0.00016 -0.00004 0.00003 0.00001 -0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00011 -0.00004 0.00003 0.00012 0.00001 -0.00001 0.00050 0.00062 -0.00039 -0.00039 -0.00038 -0.00122 -0.00126 0.00090 0.00092 0.00088 -0.00122 -0.00053 0.00028 0.00021 0.00023 0.00136 0.00112 0.00148 0.00124 0.00038 0.00027 0.00026 0.00014 -0.00038 -0.00034 -0.00025 -0.00022 -0.00014 0.00010 -0.00021 0.00003 0.00071 -0.00002 0.00077 0.00005 -0.00005 -0.00003 -0.00012 -0.00010 -0.00012 -0.00015 0.00001 -0.00002 0.00018 0.00003 0.00014 -0.00001 -0.00057 -0.00058 0.00005 0.00005 0.00004 0.00010 0.00001 0.00007 -0.00009 -0.00003 -0.00006 0.00000 0.00002 -0.00005 0.00016 0.00010 -0.00008 -0.00016 -0.00007 -0.00016 0.00007 0.00015 0.00001 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">3.45429 2.64202 2.76883 2.65628 2.77082 2.62766 2.78474 2.39242 2.86571 2.68494 2.68147 2.82835 2.71096 2.69817 2.68006 2.67791 2.68792 2.64036 2.06682 2.66463 2.06511 2.66509 2.06512 2.07024 2.65251 2.06700 2.66897 2.06679 2.09142 2.09251 2.07751 2.09099 2.09167 2.07845 2.08220 2.08091 2.08956 2.06034 2.05575 2.12718 2.11633 2.09521 2.06936 2.18448 2.02962 2.06192 2.09411 2.13387 2.05439 2.00519 2.16633 2.11102 2.00452 2.16164 2.11668 2.22668 1.96912 2.08693 2.10690 2.07441 2.10083 2.07619 2.11420 2.09276 2.07216 2.11737 2.09361 2.12095 2.08169 2.08054 2.11899 2.05418 2.10965 2.08567 2.07827 2.11916 2.06908 2.10645 2.10741 1.94024 1.94324 1.83014 1.91692 1.91590 1.91567 1.94148 1.94036 1.83369 1.91693 1.91431 1.91544 1.92262 1.82335 1.93358 1.94244 1.90740 1.93356 -3.10384 0.07636 1.04236 -1.10109 3.11159 -3.08611 0.08364 1.02213 -1.12015 3.09220 0.38211 -2.72675 -1.51162 2.68380 0.60096 1.13650 -1.96270 -1.93141 1.25257 0.11480 -3.06406 -3.09941 0.00492 -0.04540 3.06883 -3.11528 -0.00104 0.52283 -2.66218 -2.48753 0.61064 0.25684 -2.91944 -3.01819 0.08872 2.94949 -0.14315 -0.07049 3.12005 3.09742 -0.03500 -0.00334 -3.13575 3.10739 -0.02409 -0.00430 -3.13579 3.06584 -0.04681 -0.04593 3.12461 -3.11989 0.00750 -0.02798 3.09941 -0.00223 3.14134 3.13030 -0.00932 0.00598 -3.13758 3.13760 -0.00596 -0.01774 -3.13559 3.09400 -0.02386 -3.11831 -0.00047 0.03743 -3.12792</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">0.000077 0.000010 0.006716 0.001710</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">-9.491276e-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="37">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 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 5 6 6 6 7 7 7 9 10 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">17 9 19 10 20 11 21 8 8 9 10 8 11 12 13 14 16 17 22 15 23 15 24 25 18 26 18 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8278 1.3981 1.4652 1.4056 1.4662 1.3905 1.4736 1.266 1.5164 1.4208 1.419 1.4968 1.4346 1.4278 1.4182 1.4171 1.4224 1.3972 1.0937 1.4101 1.0928 1.4103 1.0928 1.0955 1.4036 1.0938 1.4124 1.0937 1.1067 1.1073 1.0994 1.1065 1.1069 1.0999 1.1019 1.1012 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 10 11 8 8 9 8 8 11 5 5 6 2 2 6 3 3 6 4 4 7 7 7 17 9 9 15 10 10 15 13 13 14 11 11 18 1 1 12 16 16 17 2 2 2 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">19 20 21 9 10 10 11 12 12 6 7 7 6 13 13 6 14 14 7 16 16 17 22 22 15 23 23 15 24 24 14 25 25 18 26 26 12 18 18 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.0476 117.7857 121.8725 121.257 120.0484 118.564 125.1558 116.2926 118.1408 119.9915 122.2629 117.6984 114.8912 124.1195 120.9521 114.8525 123.8503 121.2771 127.5803 112.8235 119.5715 120.7175 118.8554 120.3673 118.9578 121.1335 119.9066 118.7264 121.3141 119.9569 121.5214 119.272 119.2065 121.4093 117.6965 120.8731 119.5021 119.077 121.4159 118.5512 120.6907 120.7438 111.169 111.3396 104.8567 109.831 109.7729 109.761 111.24 111.173 105.0596 109.8324 109.6836 109.7471 110.1642 104.4725 110.7842 111.2866 109.2854 110.7854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">19 19 9 9 9 20 20 10 10 10 21 21 11 11 11 9 9 10 10 8 8 10 10 8 8 9 9 11 11 12 12 8 8 12 12 8 8 11 11 2 2 6 6 3 3 6 6 4 4 7 7 7 7 22 22 9 9 23 23 10 10 24 24 11 11 26 26 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">9 9 19 19 19 10 10 20 20 20 11 11 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">6 13 28 29 30 6 14 31 32 33 7 16 34 35 36 5 7 5 7 2 13 2 13 3 14 3 14 5 6 5 6 4 16 4 16 17 22 17 22 15 23 15 23 15 24 15 24 18 26 18 26 1 18 1 18 14 25 14 25 13 25 13 25 17 27 17 27 16 27 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-177.8659 4.3394 59.7453 -63.0655 178.3031 -176.7514 4.8639 58.5123 -64.2321 177.1196 21.9632 -156.2008 -86.6254 153.7581 34.4193 65.0386 -112.5185 -110.7469 71.696 6.556 -175.5729 -177.5977 0.2735 -2.5797 175.8507 -178.4778 -0.0473 29.9645 -152.5376 -142.5129 34.985 14.6754 -167.2704 -172.9738 5.0804 168.9962 -8.2006 -4.0317 178.7715 177.4757 -1.9969 -0.1915 -179.6642 178.0305 -1.3819 -0.2546 -179.667 175.6924 -2.6487 -2.6346 179.0242 -178.7584 0.4243 -1.604 177.5787 -0.1225 179.9869 179.3568 -0.5338 0.3417 -179.7676 179.7623 -0.347 -1.0116 -179.6468 177.2772 -1.358 -178.67 -0.0355 2.1439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.799517"
                                 y3="3.039972"
                                 z3="-2.209078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.80264"
                                 y3="-0.341375"
                                 z3="-2.721249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.068734"
                                 y3="-0.5229"
                                 z3="1.91311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.53099"
                                 y3="-1.085218"
                                 z3="1.920776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.498771"
                                 y3="-2.283855"
                                 z3="-0.494527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.001751"
                                 y3="-0.450801"
                                 z3="-0.411083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.489936"
                                 y3="-0.146548"
                                 z3="-0.155994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.350356"
                                 y3="-1.090997"
                                 z3="-0.35943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.613758"
                                 y3="-0.119859"
                                 z3="-1.637676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.737075"
                                 y3="-0.187518"
                                 z3="0.761395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.443553"
                                 y3="-0.217511"
                                 z3="0.870446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.616367"
                                 y3="0.88494"
                                 z3="-1.112134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.908024"
                                 y3="0.420324"
                                 z3="-1.705829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.029998"
                                 y3="0.359883"
                                 z3="0.724635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.600111"
                                 y3="0.649941"
                                 z3="-0.515902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.507347"
                                 y3="0.728574"
                                 z3="0.951447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.659786"
                                 y3="1.79281"
                                 z3="-1.02576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.61626"
                                 y3="1.728275"
                                 z3="0.005479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.342738"
                                 y3="-0.115365"
                                 z3="-4.048523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.706804"
                                 y3="-0.24502"
                                 z3="3.186325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.622821"
                                 y3="-2.207367"
                                 z3="2.037018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.887914"
                                 y3="0.952936"
                                 z3="-1.928788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.369138"
                                 y3="0.6593"
                                 z3="-2.656678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.586209"
                                 y3="0.553701"
                                 z3="1.63382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.607975"
                                 y3="1.069195"
                                 z3="-0.555978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.222145"
                                 y3="0.633093"
                                 z3="1.768494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.426624"
                                 y3="2.457698"
                                 z3="0.048531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.203138"
                                 y3="-0.76772"
                                 z3="-4.223688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.589902"
                                 y3="0.941648"
                                 z3="-4.180811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.493088"
                                 y3="-0.407402"
                                 z3="-4.681923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.907209"
                                 y3="0.826094"
                                 z3="3.284634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.614357"
                                 y3="-0.846637"
                                 z3="3.290359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.933019"
                                 y3="-0.565135"
                                 z3="3.897147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.740834"
                                 y3="-2.881285"
                                 z3="1.176594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.972926"
                                 y3="-2.678566"
                                 z3="2.962659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.589319"
                                 y3="-1.853607"
                                 z3="2.132583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 Cl 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.62179999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO4/c1-19-12-8-7-10(17)9-11(12)16(18)15-13(20-2)5-4-6-14(15)21-3/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,13,14,18,16,12,17,7,11,9,10,6,8,1,5,4,2,3/E:(2,3)(5,6)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6s7;s2s6;s3s6;s4s7;s7;s9;s10;s13s14;s11;s1s12;s16s17;s2;s3;s4;s12;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.967027 0.000000 6.682055 4.645540 0.000000 5.843372 5.763227 3.643388 0.000000 6.047830 3.228806 3.369681 3.376438 0.000000 5.465155 2.321311 2.326276 4.280223 2.370362 0.000000 4.010494 3.445924 3.312042 2.505567 2.380146 2.523122 0.000000 5.146309 2.733043 2.738793 3.155081 1.209623 1.496901 1.493992 0.000000 5.457841 1.371536 3.614910 5.547381 3.233024 1.410179 3.439333 2.536684 0.000000 6.310394 3.609107 1.373175 4.512916 3.312246 1.408802 3.355128 2.535723 2.403191 0.000000 4.496818 4.842869 3.676489 1.365194 3.148826 3.683322 1.402854 2.580125 4.770952 4.182158 0.000000 2.692080 3.153521 4.282976 3.730496 3.416390 3.021625 1.412146 2.464483 3.423379 3.988214 2.414593 0.000000 6.300146 2.458435 4.167659 6.708338 4.515096 2.463555 4.697381 3.835873 1.404125 2.797818 5.973559 4.586770 0.000000 7.054984 4.162572 2.457302 5.868872 4.574704 2.461879 4.632686 3.834976 2.795783 1.404510 5.505852 5.023755 2.434273 0.000000 7.038063 3.697581 3.699125 6.821919 5.040679 2.823844 5.164543 4.319900 2.407606 2.409093 6.261015 5.255698 1.395577 1.395742 0.000000 3.979008 5.762766 4.840609 2.276557 4.496343 4.855860 2.462156 3.872445 5.800786 5.327223 1.425937 2.803323 6.950764 6.551661 7.257772 0.000000 1.724871 4.406566 5.282171 4.120887 4.644501 4.338026 2.426139 3.754172 4.721856 5.142763 2.771957 1.385789 5.774662 6.122973 6.383762 2.400064 0.000000 2.700348 5.589738 5.536787 3.572382 5.105480 5.123273 2.839417 4.329848 5.785209 5.735841 2.430945 2.441279 6.870633 6.823667 7.315098 1.380623 1.407999 0.000000 5.522498 1.450670 5.981825 7.181846 4.552405 3.668754 4.814229 4.174666 2.426037 4.826595 6.208276 4.287108 2.867978 5.084854 4.261553 7.016784 5.366417 6.665253 0.000000 7.759412 5.977142 1.451009 4.501827 4.750798 3.671620 4.626007 4.185685 4.826521 2.425801 4.752843 5.549507 5.081219 2.859487 4.253475 5.755861 6.400119 6.507433 7.245163 0.000000 6.851898 5.657375 3.177617 1.448275 2.770931 3.995885 3.012297 2.934010 5.323205 4.122609 2.448268 4.413566 6.437563 5.473742 6.477702 3.653718 5.143668 4.856977 7.085536 4.032135 0.000000 2.844030 2.271829 4.557054 4.655418 3.561650 2.800846 2.171196 2.632397 2.737517 3.927886 3.409644 1.096445 3.839600 4.768899 4.714915 3.899682 2.158791 3.433134 3.257354 5.859355 5.123985 0.000000 6.627235 2.755437 5.250944 7.668633 5.319566 3.446671 5.523895 4.709089 2.174123 3.881231 6.855420 5.224154 1.083443 3.411443 2.153220 7.765913 6.347650 7.551528 2.577525 6.141810 7.427531 4.328803 0.000000 7.856647 5.245574 2.752227 6.339442 5.410051 3.445298 5.427802 4.708994 3.879038 2.174817 6.126625 5.892095 3.410422 1.083307 2.151920 7.128447 6.900812 7.477077 6.145717 2.565227 5.909320 5.733179 4.297283 0.000000 7.841405 4.599857 4.599716 7.857520 6.109466 3.916150 6.230773 5.412034 3.398420 3.399539 7.308512 6.251855 2.152446 2.152465 1.092323 8.261162 7.318788 8.269683 4.925731 4.914141 7.502153 5.665944 2.472988 2.470821 0.000000 4.861894 6.808513 5.417623 2.415738 5.243411 5.763200 3.431685 4.742499 6.799022 6.099176 2.166427 3.892496 7.934450 7.331975 8.149015 1.089779 3.404962 2.162115 8.084912 6.159039 3.859638 4.988917 8.786946 7.809919 9.141355 0.000000 2.843118 6.546120 6.523770 4.432943 6.181041 6.175586 3.930403 5.419929 6.780362 6.745111 3.429994 3.423194 7.811897 7.775549 8.247123 2.156432 2.172071 1.091147 7.529412 7.400633 5.794672 4.323953 8.445490 8.387123 9.160641 2.515804 0.000000 6.601797 2.097734 6.245566 7.763196 4.848259 4.009953 5.529085 4.642987 2.730302 5.040328 6.916984 5.196313 2.871920 5.142090 4.208203 7.850513 6.358544 7.614541 1.093864 7.444989 7.477097 4.216850 2.418980 6.161935 4.754955 8.896785 8.521087 0.000000 5.249542 2.096724 6.289069 7.636707 5.324952 4.061488 5.183505 4.743332 2.755885 5.071694 6.567161 4.438486 2.852150 5.145457 4.190178 7.236534 5.360846 6.726658 1.093557 7.463011 7.674587 3.348329 2.359742 6.160006 4.718522 8.322820 7.508950 1.816545 0.000000 5.370344 1.986058 6.621115 7.293841 4.694587 4.301244 4.948178 4.456753 3.256689 5.587984 6.284005 4.343195 3.920992 6.021255 5.303517 7.002055 5.305570 6.589355 1.099266 7.962964 7.270565 3.367111 3.675749 7.097868 6.011327 8.057539 7.401997 1.806676 1.809434 0.000000 7.565408 6.217209 2.098548 5.021039 5.453676 4.013557 4.931992 4.695853 5.020964 2.724535 5.083950 5.634769 5.105977 2.834008 4.164255 5.896668 6.353855 6.486563 7.414861 1.094126 4.818666 5.916804 6.120804 2.370322 4.701440 6.317033 7.297392 7.681323 7.473079 8.184576 0.000000 8.640577 6.298971 2.095369 5.329847 5.107105 4.056828 5.404877 4.708524 5.080840 2.756759 5.642183 6.346600 5.162686 2.865552 4.207027 6.739960 7.308362 7.499413 7.484047 1.093809 4.623432 6.537879 6.181002 2.376881 4.737007 7.158452 8.426357 7.525705 7.750216 8.261355 1.816073 0.000000 8.013402 6.623461 1.989122 4.021926 4.928572 4.310295 4.740662 4.476833 5.594278 3.259147 4.547857 5.804738 6.022052 3.913798 5.297621 5.483401 6.534766 6.410987 7.968929 1.098401 3.562208 6.289822 7.098348 3.662494 6.000555 5.704615 7.257764 8.222056 8.243500 8.591790 1.805474 1.809512 0.000000 6.902526 5.302224 3.741405 2.098573 2.166169 3.993713 3.052462 2.738235 5.176763 4.418667 2.771864 4.408880 6.389121 5.785350 6.622673 4.025213 5.248047 5.112414 6.667877 4.782794 1.099282 5.007207 7.303529 6.354964 7.675642 4.342592 6.082001 7.013210 7.376341 6.740380 5.612193 5.251236 4.462673 0.000000 7.754469 6.743370 3.873002 1.983863 3.779030 5.019340 4.046034 4.023603 6.369801 4.981465 3.264297 5.424910 7.431122 6.266592 7.364651 4.243586 6.030959 5.555691 8.168250 4.417305 1.096090 6.187997 8.441324 6.566380 8.350735 4.177571 6.394840 8.528448 8.765207 8.347397 5.238488 4.950406 3.712731 1.812454 0.000000 6.905223 5.271061 2.137309 2.098897 2.663648 3.312039 2.993785 2.617022 4.698328 3.173030 2.776326 4.368370 5.668825 4.470046 5.552797 4.071563 5.249602 5.149449 6.705252 2.995013 1.096542 4.945764 6.702321 4.845506 6.540871 4.417427 6.136410 7.027030 7.240262 7.049866 3.839358 3.552179 2.662961 1.815495 1.812168 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3288306 0.2531527 0.1796438</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</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">5PY</scalar>
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                        <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>
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                        <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>
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                        <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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3491 1.0872 1.2404</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6514</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.8434 -138.0818 -106.2197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7991 -4.2783 -1.7395</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5383 -16.7002 15.1619 2.7991 -4.2783 -1.7395</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">145.6602 -77.1429 79.2723 39.5650 -1.3246 49.9057 97.7619 -34.9382 58.9427 -10.7003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3966.7213 -1704.5691 -2349.1531 360.7748 -21.1156 406.4399 407.3288 -13.7751 408.1804 -968.7135 -1092.7214 -726.0417 173.9323 -25.3466 153.9027</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="-2.409601"
                                 y3="3.842437"
                                 z3="-0.982388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.869197"
                                 y3="-0.591037"
                                 z3="-2.861275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.024262"
                                 y3="-0.166021"
                                 z3="1.871603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.906084"
                                 y3="-1.68069"
                                 z3="1.371732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.560144"
                                 y3="-2.187818"
                                 z3="-0.665926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0121"
                                 y3="-0.365126"
                                 z3="-0.500336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.494425"
                                 y3="-0.062763"
                                 z3="0.024863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.374002"
                                 y3="-0.96849"
                                 z3="-0.380838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.658945"
                                 y3="-0.247668"
                                 z3="-1.759922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.725373"
                                 y3="0.013177"
                                 z3="0.666561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.683134"
                                 y3="-0.47651"
                                 z3="0.713133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.426233"
                                 y3="1.280876"
                                 z3="-0.453199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.990557"
                                 y3="0.231138"
                                 z3="-1.854236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.054763"
                                 y3="0.498168"
                                 z3="0.591392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.669942"
                                 y3="0.596357"
                                 z3="-0.67385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.788291"
                                 y3="0.414402"
                                 z3="0.803071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.521512"
                                 y3="2.139354"
                                 z3="-0.328174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.723929"
                                 y3="1.715004"
                                 z3="0.279169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.482273"
                                 y3="-0.540839"
                                 z3="-4.191088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.672969"
                                 y3="0.271969"
                                 z3="3.111452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.795826"
                                 y3="-2.519263"
                                 z3="1.857169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.517261"
                                 y3="1.614716"
                                 z3="-0.961659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.489027"
                                 y3="0.327798"
                                 z3="-2.821918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.606516"
                                 y3="0.784612"
                                 z3="1.490144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.698808"
                                 y3="0.966663"
                                 z3="-0.740715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.684997"
                                 y3="0.06149"
                                 z3="1.320558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.578881"
                                 y3="2.392292"
                                 z3="0.359927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.350673"
                                 y3="-1.22378"
                                 z3="-4.256864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.793693"
                                 y3="0.489094"
                                 z3="-4.452604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.69251"
                                 y3="-0.876181"
                                 z3="-4.878422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.917865"
                                 y3="1.350459"
                                 z3="3.076386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.589739"
                                 y3="-0.314964"
                                 z3="3.311907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.932117"
                                 y3="0.085842"
                                 z3="3.902782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.450492"
                                 y3="-3.192955"
                                 z3="1.056571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.225796"
                                 y3="-3.085285"
                                 z3="2.698187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.950519"
                                 y3="-1.892758"
                                 z3="2.197211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 Cl 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.62179999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO4/c1-19-12-8-7-10(17)9-11(12)16(18)15-13(20-2)5-4-6-14(15)21-3/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,13,14,18,16,12,17,7,11,9,10,6,8,1,5,4,2,3/E:(2,3)(5,6)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6s7;s2s6;s3s6;s4s7;s7;s9;s10;s13s14;s11;s1s12;s16s17;s2;s3;s4;s12;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.825498 0.000000 6.000368 4.754452 0.000000 6.024393 5.775676 4.241664 0.000000 6.315427 3.067944 3.610687 3.148439 0.000000 5.444631 2.376023 2.380312 4.537347 2.412795 0.000000 4.135540 3.767701 3.124883 2.534665 2.421968 2.578745 0.000000 5.258379 2.800104 2.769944 3.160723 1.265972 1.516445 1.496757 0.000000 5.821219 1.398063 3.687474 5.718417 3.144100 1.420831 3.628138 2.560142 0.000000 5.871991 3.680181 1.405630 4.981651 3.441437 1.418985 3.283998 2.543243 2.441367 0.000000 4.647894 5.040691 3.896568 1.390506 3.055728 3.890973 1.434550 2.602097 5.002202 4.435865 0.000000 2.794396 3.817313 3.674662 3.780372 3.581509 2.942280 1.427781 2.484366 3.682701 3.576806 2.455309 0.000000 6.554641 2.488024 4.231540 6.988014 4.457679 2.470398 4.871597 3.863970 1.418218 2.828890 6.267609 4.751093 0.000000 6.596984 4.228945 2.490587 6.394377 4.675781 2.471764 4.618518 3.853926 2.834300 1.417091 5.821365 4.667240 2.461001 0.000000 6.898774 3.746853 3.749690 7.253515 5.064121 2.831728 5.252935 4.346043 2.436399 2.432725 6.590626 5.146674 1.410057 1.410292 0.000000 4.103665 6.010867 4.963800 2.343304 4.398913 5.034907 2.468829 3.869289 6.056372 5.529928 1.422387 2.812172 7.283381 6.846839 7.605238 0.000000 1.827843 5.036720 4.767210 4.198847 4.762927 4.334568 2.455375 3.777998 5.022350 4.852438 2.820140 1.397231 6.029350 5.885061 6.390183 2.420723 0.000000 2.800884 6.023040 5.349712 3.659686 5.112217 5.231113 2.862834 4.342667 6.081554 5.721991 2.464612 2.450355 7.199833 6.894116 7.538498 1.403631 1.412354 0.000000 6.682482 1.465192 6.091510 7.176483 4.394402 3.724727 5.183004 4.259889 2.455144 4.895180 6.434761 5.074433 2.886477 5.140465 4.295355 7.323452 6.175423 7.223335 0.000000 6.795230 6.088045 1.466247 5.273256 5.030500 3.726614 4.435252 4.233783 4.899031 2.459108 5.028697 4.830081 5.137681 2.882920 4.292044 5.930790 5.736883 6.263440 7.350110 0.000000 6.993642 5.751879 3.672989 1.473611 2.828918 4.252362 3.079380 3.071670 5.493536 4.497737 2.503792 4.462674 6.651969 5.851094 6.781428 3.699653 5.196639 4.912910 7.158318 4.625660 0.000000 2.923033 3.224306 3.684385 4.691577 3.814258 2.543922 2.177616 2.651571 2.973478 3.200849 3.445166 1.093714 3.875019 4.051914 4.318861 3.905721 2.166465 3.439830 4.367353 4.815633 5.164330 0.000000 7.108473 2.776566 5.324290 7.906843 5.231865 3.464831 5.752521 4.749971 2.192760 3.921600 7.158148 5.538860 1.092805 3.445039 2.172337 8.130646 6.754782 7.972943 2.579965 6.205326 7.611129 4.600768 0.000000 7.187307 5.321670 2.777995 6.964604 5.553831 3.466252 5.374449 4.734814 3.927030 2.193651 6.461725 5.417695 3.445377 1.092812 2.173093 7.435879 6.534091 7.487825 6.208513 2.574888 6.343154 4.868876 4.337783 0.000000 7.671895 4.646410 4.648599 8.324981 6.132937 3.927246 6.324711 5.441299 3.428433 3.425037 7.660907 6.139831 2.167729 2.167229 1.095519 8.644022 7.326556 8.517199 4.952145 4.947474 7.815430 5.260815 2.490607 2.490578 0.000000 4.977604 6.983021 5.740301 2.490450 5.100973 5.996213 3.445869 4.747661 7.059074 6.443826 2.160061 3.905466 8.307962 7.786287 8.606321 1.093811 3.422938 2.177671 8.293146 6.608732 3.910952 4.999105 9.167644 8.324714 9.650077 0.000000 2.934366 6.996995 6.342345 4.517874 6.179000 6.293050 3.956442 5.433654 7.097438 6.745208 3.456680 3.440293 8.177377 7.868533 8.505126 2.175652 2.184085 1.093702 8.127275 7.152083 5.840420 4.341425 8.915011 8.418002 9.450891 2.523234 0.000000 7.684333 2.131386 6.358956 7.715138 4.721976 4.079285 5.870768 4.744745 2.768755 5.114799 7.113262 5.916602 2.880774 5.192921 4.229818 8.122404 7.105172 8.130980 1.106731 7.549081 7.500208 5.209653 2.400482 6.216018 4.761836 9.069741 9.077966 0.000000 6.399609 2.133941 6.404435 7.792224 5.200512 4.118373 5.582470 4.837637 2.794908 5.141693 6.903565 5.195197 2.872375 5.199257 4.220284 7.667218 6.193164 7.371341 1.107310 7.568135 7.857995 4.335231 2.357819 6.220122 4.737709 8.688248 8.209282 1.811761 0.000000 6.860579 2.044850 6.795383 7.256827 4.586355 4.419384 5.430150 4.623228 3.324766 5.710044 6.543715 5.359530 3.956372 6.114568 5.358349 7.350003 6.334679 7.267731 1.099367 8.131276 7.366120 4.796785 3.674137 7.197799 6.047076 8.259792 8.118546 1.804623 1.804966 0.000000 6.435104 6.334424 2.133012 5.946781 5.715316 4.068978 4.790899 4.752113 5.100091 2.762722 5.485616 4.862695 5.168615 2.862540 4.207459 6.213242 5.649907 6.307706 7.522163 1.106502 5.500249 4.722868 6.189053 2.384929 4.738270 6.952853 7.118446 7.783995 7.579120 8.350952 0.000000 7.792198 6.414409 2.132458 5.986113 5.408558 4.126094 5.248681 4.779876 5.156971 2.802260 5.880724 5.731558 5.210366 2.877262 4.228901 6.892423 6.737860 7.292508 7.587650 1.106860 5.119411 5.624987 6.232629 2.358331 4.744943 7.551753 8.211731 7.626886 7.846517 8.425908 1.811221 0.000000 7.010276 6.798131 2.048807 4.925306 5.316904 4.426874 4.576947 4.600756 5.718891 3.332816 4.853879 5.095536 6.115680 3.954863 5.357413 5.656714 5.834848 6.120744 8.136715 1.099867 4.291010 5.301032 7.198466 3.668993 6.043664 6.182269 6.945692 8.384940 8.409363 8.836993 1.803853 1.804851 0.000000 7.387421 5.244087 3.993872 2.122503 2.184037 4.060165 3.296127 2.858885 5.126007 4.529626 3.002737 4.721775 6.318238 5.842783 6.600916 4.306111 5.612319 5.464516 6.570598 5.097474 1.101851 5.296969 7.199808 6.448439 7.638492 4.595990 6.439497 6.823422 7.377888 6.721908 6.005672 5.449114 4.952601 0.000000 7.846895 6.834316 4.446147 2.048210 3.859677 5.302244 4.100879 4.170175 6.558813 5.416615 3.309880 5.443703 7.676820 6.720419 7.725598 4.275590 6.045095 5.580218 8.227157 5.161619 1.101166 6.197063 8.647538 7.102911 8.728945 4.224657 6.403774 8.531237 8.947977 8.414372 6.081841 5.589339 4.634599 1.818679 0.000000 6.717978 5.531195 2.643369 2.133219 2.904653 3.669100 2.892025 2.798746 5.017422 3.624345 2.685181 4.162082 6.037983 4.933302 5.982253 3.914021 5.010341 4.938282 6.968251 3.522012 1.105748 4.740100 7.059185 5.332432 6.980158 4.305105 5.907815 7.280143 7.577859 7.334681 4.418035 4.033039 3.219961 1.800429 1.816434 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3161020 0.2198177 0.1869301</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= 240 241 241 241 241 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 65465 LenC2= 11397 LenP2D= 36230.</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= 248 RedAO= T EigKep= 5.00D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36.</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">-1378.01551963606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.05343881045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037919174387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.21448064927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161041838825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1377.62479572198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.589684927289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.27385756499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649061843004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32491828889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051060723899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32635272199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001434433106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32651208765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159365660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32654412878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032041129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32654876386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004635077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688007178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331307919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688286212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002790338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688163752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001224595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688312864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001491122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688314465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688314624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688314657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688314658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.32688314662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1378.32688315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.373958365779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.888834325915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.311257048221e+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">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</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">Fock matrices will be formed incrementally for  20 cycles.</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">1.71106569e+00 4.27741136e-01 4.88009998e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004070485 0.034840416 -0.033586034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010552444 -0.004729827 -0.009121846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008774341 -0.004083682 0.009097335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001975403 -0.006157122 0.009241737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005583476 -0.075670104 -0.012340581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019324462 0.007184977 -0.004061670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004024736 -0.000520424 -0.002424256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002487391 0.061801527 0.006538920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189418 -0.001691385 0.010723425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003399941 -0.000385278 -0.010317715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021559455 0.009897829 0.007349954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007543001 0.003804126 -0.003465415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001109430 0.000171043 -0.005148437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538409 0.000545097 0.004722861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010826475 0.004342191 -0.000460755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003847845 -0.004223175 -0.000138727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174631 -0.018466745 0.019178109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005336738 0.008202631 -0.003342348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013592198 -0.005273365 -0.001016466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012062191 -0.004794856 0.001545869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004801556 -0.008791608 0.010855711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001845543 -0.000486906 0.001848937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002488913 0.001595039 -0.005790725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003115568 0.001049040 0.005681042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023427 0.000835106 0.000012803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483989 -0.000981982 0.002028401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001487617 0.001602668 -0.000079331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006735289 -0.002390838 -0.003968068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003709420 0.006762092 -0.004564676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004028128 0.001863591 -0.007094599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003273361 0.006375599 0.003549891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007231975 -0.002127059 0.004048671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003998423 0.001432968 0.007111633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002606697 -0.003051839 0.000637386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003838266 -0.006262564 0.003009525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003138209 -0.002217179 -0.000260561</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075670104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012293895</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">-1378.35063140034</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35065714081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025740471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35065682129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000319513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35065728334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35065730149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35065730874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35065730942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35065730950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35065730947</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">-1378.35065731</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.372681075409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.814240188921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.274831486460e+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">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</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">Fock matrices will be formed incrementally for  20 cycles.</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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-100.697284 -18.805130 -18.798128 -18.792622 -18.752601 -9.993257 -9.979528 -9.978084 -9.977938 -9.961072 -9.960929 -9.954452 -9.934123 -9.926392 -9.923701 -9.921878 -9.921052 -9.919000 -9.913628 -9.912629 -9.911742 -9.176286 -7.002044 -6.988246 -6.988072 -0.980792 -0.976518 -0.968137 -0.945617 -0.806909 -0.787310 -0.758508 -0.717221 -0.696074 -0.695510 -0.678821 -0.648882 -0.639722 -0.625018 -0.593461 -0.568924 -0.544409 -0.541174 -0.507154 -0.490489 -0.472597 -0.455802 -0.448155 -0.447765 -0.440342 -0.424330 -0.419585 -0.417220 -0.410641 -0.400402 -0.398334 -0.392375 -0.387709 -0.374364 -0.366755 -0.359009 -0.354229 -0.350672 -0.345054 -0.338695 -0.333619 -0.320915 -0.308152 -0.305469 -0.295810 -0.286609 -0.272825 -0.272153 -0.264509 -0.254217 -0.237044 -0.212652 -0.201032 -0.199002 -0.192825 -0.090195 -0.050368 -0.040409 -0.028878 -0.016442 -0.004422 0.025320 0.044252 0.047813 0.077507 0.085891 0.087778 0.091648 0.102270 0.111374 0.127067 0.127879 0.137823 0.143586 0.151187 0.152713 0.156328 0.159185 0.164734 0.166499 0.177156 0.178684 0.183403 0.189539 0.202211 0.208291 0.212279 0.213945 0.222224 0.224598 0.235637 0.240769 0.244351 0.258163 0.260242 0.271907 0.282089 0.285876 0.287378 0.291250 0.298392 0.302184 0.308407 0.309974 0.330427 0.336278 0.340421 0.343710 0.353439 0.356819 0.362896 0.367208 0.372496 0.381469 0.387061 0.390028 0.395251 0.398434 0.405932 0.410446 0.414307 0.418884 0.422062 0.428049 0.438016 0.452436 0.463423 0.465602 0.484528 0.506161 0.512070 0.517275 0.527164 0.538895 0.553206 0.571977 0.583587 0.598181 0.601952 0.610740 0.617537 0.631025 0.649340 0.657437 0.669997 0.691467 0.701552 0.710204 0.717173 0.747000 0.764660 0.775750 0.794963 0.804358 0.810428 0.819976 0.842571 0.847633 0.857998 0.873094 0.893591 0.903600 0.915274 0.920474 0.939863 0.958787 0.961000 0.978653 1.006697 1.016577 1.022020 1.032013 1.038522 1.050371 1.059601 1.063224 1.065860 1.091998 1.111542 1.114614 1.140823 1.155651 1.169663 1.185365 1.198155 1.225420 1.243492 1.255870 1.275601 1.319084 1.340589 1.385974 1.448987 1.461034 1.726409 1.772731 1.781652 1.822657 5.881693 5.912955 5.916985 8.822692 22.249142 22.403566 22.500608 22.511012 22.514074 22.542346 22.547625 22.574678 22.593039 22.612000 22.646257 22.676525 22.687757 22.719538 22.774739 22.789117 41.545086 41.557417 41.565148 41.571881 217.725597</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">137.016904 29.116273 29.116094 29.116361 29.116429 15.955234 15.955518 15.956288 15.955806 15.955933 15.958199 15.958176 15.957767 15.953419 15.954865 15.955604 15.953292 15.951460 15.954044 15.954165 15.954194 21.398127 20.479131 20.497627 20.497473 2.518687 2.539171 2.538207 2.658298 1.868580 1.619872 2.339156 1.634861 1.649447 1.750040 2.003821 1.618259 1.694978 1.818936 1.650580 1.510345 1.549791 1.677364 1.595206 1.644170 1.580604 1.389949 1.612696 1.552163 1.404652 1.216719 1.589459 1.190718 1.380118 1.325359 1.336436 1.240815 1.507589 1.431107 1.595875 1.387263 1.639970 1.280049 1.324042 1.941644 1.426725 1.755315 1.588183 1.659702 2.135109 2.134372 2.094519 1.522496 2.387635 2.071688 1.332921 1.911262 1.706901 2.191182 1.977143 1.941220 1.496659 1.623428 1.757418 2.194842 2.277097 2.004472 1.872792 2.001500 1.254929 1.222084 1.451519 1.743095 1.874402 1.601087 1.377000 1.328442 1.257969 1.316733 1.504238 1.599959 1.479476 1.578773 1.503858 1.227185 1.798512 1.590368 1.152288 1.381459 1.731764 1.202822 1.329767 1.528721 1.482874 1.313310 1.717984 1.193841 1.544055 1.425954 1.739762 1.928766 1.484823 1.334855 1.509346 1.799325 2.138007 1.605367 1.579127 1.846692 1.878901 1.638814 1.771183 1.775529 1.591033 1.571746 1.574439 1.614706 1.965564 2.249772 1.856366 1.734727 1.792861 1.983336 2.213400 2.220358 2.064109 1.871085 1.845829 2.180188 2.172016 1.983981 1.904419 2.158296 1.953421 2.356232 1.904457 2.181707 2.278996 2.278598 1.997404 2.028942 2.324279 2.729295 3.224872 2.267433 2.393665 2.499075 2.079802 2.699562 2.346840 3.094937 2.484881 2.565766 2.572745 2.628399 2.622538 2.638927 2.842225 2.659749 2.678159 2.671049 2.799217 2.833103 2.922540 2.631938 2.869051 2.727982 2.755666 2.887387 2.849604 2.889978 2.741385 2.871356 2.928011 2.903008 2.708052 2.625521 2.603107 2.802372 2.593359 2.718897 2.968518 2.727521 2.817465 2.650119 2.967681 3.035983 2.758813 3.177734 2.896120 2.943914 2.975481 3.005263 2.900360 2.955643 2.924815 3.123919 2.992591 3.029971 5.229194 5.411384 5.393507 5.468768 16.519363 16.517116 16.579596 34.864397 57.409764 57.404733 57.395601 57.390442 57.398145 57.400121 57.404332 57.403910 57.408160 57.400344 57.394869 57.399999 57.393080 57.400927 57.383142 57.388522 105.841704 105.842129 105.842273 105.840590 561.931859</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.372681075409D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  </module>
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                           <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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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>
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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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">0.74383 1.22403 0.97456 1.01037 1.08648 0.92957 1.80309 1.78448 1.80003 0.22740 0.22884 0.22803 0.92642 0.68953 0.88318 0.97416 0.62516 0.93362 1.13232 0.85936 0.94514 0.90302 1.17710 1.29622 0.95855 0.38339 0.45902 0.13794 1.13231 0.85937 0.94179 0.91038 1.19335 1.28128 0.95754 0.39986 0.45854 0.15038 1.13230 0.85941 0.94274 0.89435 1.15957 1.05943 1.21740 0.34590 0.24110 0.40385 1.13255 0.85910 0.97680 0.88450 1.32981 1.05238 0.97787 0.42590 0.21589 0.34733 1.17422 0.81383 0.74039 0.46702 0.89116 0.85342 0.89988 -0.02501 0.23032 -0.07613 1.17432 0.81389 0.75004 0.42732 0.88282 0.89856 0.83462 -0.05275 -0.14627 0.15196 1.17458 0.81369 0.78429 0.41863 0.90993 0.85260 0.70756 0.06585 0.04580 0.17651 1.17446 0.81382 0.77326 0.35093 0.88989 0.81241 0.82588 0.00860 0.17382 -0.06796 1.17446 0.81376 0.77264 0.35701 0.90219 0.82555 0.79875 -0.01736 0.17277 -0.05746 1.17447 0.81383 0.77202 0.35361 0.92796 0.77741 0.81466 0.03034 0.02078 0.15139 1.17437 0.81391 0.75315 0.55387 0.92281 0.88632 0.80826 0.09898 0.01999 0.22442 1.17428 0.81412 0.74199 0.54210 0.88603 0.82710 0.93560 0.09232 0.25880 0.12607 1.17428 0.81411 0.74218 0.53918 0.88502 0.83208 0.93265 0.09180 0.26706 0.11382 1.17442 0.81407 0.75372 0.55189 0.91975 0.77125 0.90960 0.13470 0.21694 -0.03280 1.17435 0.81406 0.75139 0.55169 0.91278 0.89176 0.82017 0.16054 0.04937 0.21725 1.17445 0.81397 0.74182 0.67876 0.93974 0.76164 0.84503 0.01700 -0.02025 0.19574 1.17440 0.81407 0.75521 0.53064 0.90741 0.91427 0.78879 0.08287 0.09159 0.16215 1.17435 0.81430 0.74895 0.68900 0.93933 0.96739 0.72877 0.19922 0.18558 0.08663 1.17435 0.81430 0.74841 0.69034 0.93047 0.94639 0.75765 0.18857 0.17981 0.10530 1.17436 0.81427 0.74912 0.70741 0.81543 0.87646 0.94041 0.11841 0.15714 0.18995 0.50990 0.21845 0.51486 0.23961 0.51493 0.24091 0.51568 0.25991 0.51015 0.23110 0.51152 0.23122 0.51132 0.26410 0.51178 0.26892 0.51228 0.23585 0.51126 0.26053 0.51155 0.26386 0.51278 0.24288 0.50638 0.21593 0.51441 0.26071 0.50991 0.24758</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.072779 -0.252060 -0.284813 -0.256054 -0.202140 0.030906 0.265492 0.050539 0.244882 0.257681 0.163536 -0.256076 -0.398395 -0.392191 -0.213540 -0.343361 -0.147902 -0.221399 -0.533517 -0.535587 -0.542960 0.271652 0.245528 0.244168 0.224408 0.258746 0.257255 0.224587 0.219305 0.251867 0.228210 0.224594 0.244342 0.277687 0.224879 0.242509</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">1.65821506e+00 3.95797955e-01 6.45072884e-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">4.2148 1.0060 1.6396</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6330</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.8040 -140.6821 -104.3978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3646 -5.9623 -1.1651</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8240 -20.0541 16.2301 2.3646 -5.9623 -1.1651</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">128.4570 -123.6403 35.9490 48.5815 -4.2475 30.9099 92.4801 -45.1278 47.2770 1.9503</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3950.3368 -2313.5376 -1900.6447 288.7926 223.9268 395.4550 146.9476 218.9223 209.1437 -1125.1382 -1016.9597 -750.2254 94.3401 68.6309 134.1829</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">-1378.3506573</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.756E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.886E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8430427,-14.909744,12.0667012,1.7579872,-4.432836,-0.8662033</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15Cl1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6582151 0.395798 0.6450729</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="-2.40960136"
                        y3="3.84243713"
                        z3="-0.98238766">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000937 0.000014647 0.000001357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008855 0.000026731 0.000009816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011266 0.000027694 -0.000013506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000039227 0.000026168 0.000016979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006076 -0.000077908 -0.000005928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000962 -0.000019381 0.000011701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000040184 -0.000038300 0.000003824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021339 0.000120974 0.000003537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013909 -0.000021429 -0.000013780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006807 -0.000006859 -0.000000601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000041673 -0.000044763 -0.000026413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006419 0.000024352 0.000008916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001007 0.000008999 0.000003138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005349 -0.000001439 0.000002492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004365 0.000003866 -0.000006808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008960 0.000002254 0.000006004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012738 -0.000023954 0.000000378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002735 -0.000000729 0.000018127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003078 -0.000002475 -0.000006397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005154 -0.000023858 0.000005038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004637 -0.000007929 -0.000005782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003536 -0.000003159 0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001469 0.000004153 -0.000003302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002665 0.000002545 0.000000478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000166 0.000003197 0.000000111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000855 -0.000007313 0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002838 -0.000004963 -0.000002909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001416 0.000004210 0.000000116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004989 0.000003753 -0.000001697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001162 0.000003608 -0.000004028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002566 0.000000428 0.000000264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003823 0.000001777 -0.000001268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004252 -0.000001948 0.000004142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000690 0.000004288 -0.000012589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000796 0.000002962 0.000003961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006116 -0.000000200 0.000004433</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86919696"
                        y3="-0.59103659"
                        z3="-2.86127462"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.02426186"
                        y3="-0.16602111"
                        z3="1.87160311"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.90608419"
                        y3="-1.68069008"
                        z3="1.37173185"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.56014354"
                        y3="-2.18781844"
                        z3="-0.66592646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.01210026"
                        y3="-0.36512595"
                        z3="-0.50033614"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49442486"
                        y3="-0.06276322"
                        z3="0.02486252"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37400169"
                        y3="-0.96849007"
                        z3="-0.3808378"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65894484"
                        y3="-0.24766783"
                        z3="-1.75992194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72537268"
                        y3="0.01317716"
                        z3="0.66656071"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.68313441"
                        y3="-0.47651046"
                        z3="0.71313338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42623252"
                        y3="1.28087601"
                        z3="-0.45319942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.99055702"
                        y3="0.23113777"
                        z3="-1.85423642"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.05476331"
                        y3="0.49816816"
                        z3="0.59139172"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6699423"
                        y3="0.59635718"
                        z3="-0.67385017"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78829052"
                        y3="0.41440203"
                        z3="0.80307081"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.52151235"
                        y3="2.13935436"
                        z3="-0.32817364"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.72392901"
                        y3="1.71500384"
                        z3="0.2791685"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.48227296"
                        y3="-0.54083949"
                        z3="-4.19108848"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.67296878"
                        y3="0.27196885"
                        z3="3.11145222"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.79582563"
                        y3="-2.5192628"
                        z3="1.85716943"/>
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                        id="a22"
                        x3="-0.5172614"
                        y3="1.61471614"
                        z3="-0.96165942"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4890273"
                        y3="0.32779764"
                        z3="-2.82191801"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.60651641"
                        y3="0.78461233"
                        z3="1.49014405"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.69880822"
                        y3="0.96666329"
                        z3="-0.74071505"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.68499715"
                        y3="0.06148991"
                        z3="1.32055752"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.57888093"
                        y3="2.39229232"
                        z3="0.35992716"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.35067302"
                        y3="-1.22378046"
                        z3="-4.25686375"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.79369259"
                        y3="0.4890938"
                        z3="-4.45260379"/>
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                        id="a30"
                        x3="0.69250987"
                        y3="-0.87618149"
                        z3="-4.87842222"/>
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                        id="a31"
                        x3="1.91786523"
                        y3="1.35045935"
                        z3="3.07638584"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.58973866"
                        y3="-0.3149643"
                        z3="3.31190678"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.93211722"
                        y3="0.08584154"
                        z3="3.90278162"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.45049221"
                        y3="-3.19295537"
                        z3="1.05657087"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.2257963"
                        y3="-3.08528531"
                        z3="2.69818739"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.95051943"
                        y3="-1.89275784"
                        z3="2.19721051"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.62179999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15ClO4/c1-19-12-8-7-10(17)9-11(12)16(18)15-13(20-2)5-4-6-14(15)21-3/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,13,14,18,16,12,17,7,11,9,10,6,8,1,5,4,2,3/E:(2,3)(5,6)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6s7;s2s6;s3s6;s4s7;s7;s9;s10;s13s14;s11;s1s12;s16s17;s2;s3;s4;s12;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15ClO4)]</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>
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                        id="a1"
                        x3="-2.4096"
                        y3="3.84244"
                        z3="-0.98239"/>
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                        id="a2"
                        x3="0.8692"
                        y3="-0.59104"
                        z3="-2.86128"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.02426"
                        y3="-0.16602"
                        z3="1.8716"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.90608"
                        y3="-1.68069"
                        z3="1.37173"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.56014"
                        y3="-2.18782"
                        z3="-0.66593"/>
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                        id="a6"
                        x3="1.0121"
                        y3="-0.36513"
                        z3="-0.50034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49443"
                        y3="-0.06276"
                        z3="0.02486"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3740"
                        y3="-0.96849"
                        z3="-0.38084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65895"
                        y3="-0.24767"
                        z3="-1.75992"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72537"
                        y3="0.01318"
                        z3="0.66656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.68313"
                        y3="-0.47651"
                        z3="0.71313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42623"
                        y3="1.28088"
                        z3="-0.4532"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.99056"
                        y3="0.23114"
                        z3="-1.85424"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.05476"
                        y3="0.49817"
                        z3="0.59139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.66994"
                        y3="0.59636"
                        z3="-0.67385"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78829"
                        y3="0.4144"
                        z3="0.80307"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.52151"
                        y3="2.13935"
                        z3="-0.32817"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.72393"
                        y3="1.7150"
                        z3="0.27917"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.48227"
                        y3="-0.54084"
                        z3="-4.19109"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.67297"
                        y3="0.27197"
                        z3="3.11145"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.79583"
                        y3="-2.51926"
                        z3="1.85717"/>
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                        id="a22"
                        x3="-0.51726"
                        y3="1.61472"
                        z3="-0.96166"/>
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                        id="a23"
                        x3="3.48903"
                        y3="0.3278"
                        z3="-2.82192"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.60652"
                        y3="0.78461"
                        z3="1.49014"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.69881"
                        y3="0.96666"
                        z3="-0.74072"/>
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                        id="a26"
                        x3="-4.6850"
                        y3="0.06149"
                        z3="1.32056"/>
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                        id="a27"
                        x3="-4.57888"
                        y3="2.39229"
                        z3="0.35993"/>
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                        id="a28"
                        x3="2.35067"
                        y3="-1.22378"
                        z3="-4.25686"/>
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                        id="a29"
                        x3="1.79369"
                        y3="0.48909"
                        z3="-4.4526"/>
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                        id="a30"
                        x3="0.69251"
                        y3="-0.87618"
                        z3="-4.87842"/>
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                        id="a31"
                        x3="1.91787"
                        y3="1.35046"
                        z3="3.07639"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.58974"
                        y3="-0.31496"
                        z3="3.31191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.93212"
                        y3="0.08584"
                        z3="3.90278"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.45049"
                        y3="-3.19295"
                        z3="1.05657"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.2258"
                        y3="-3.08528"
                        z3="2.69819"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.95052"
                        y3="-1.89276"
                        z3="2.19721"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 15 Cl 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.62179999999984</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/C16H15ClO4/c1-19-12-8-7-10(17)9-11(12)16(18)15-13(20-2)5-4-6-14(15)21-3/h4-9H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,13,14,18,16,12,17,7,11,9,10,6,8,1,5,4,2,3/E:(2,3)(5,6)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6s7;s2s6;s3s6;s4s7;s7;s9;s10;s13s14;s11;s1s12;s16s17;s2;s3;s4;s12;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17640.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=000182863-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000105 0.000043 0.089055 0.026488</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">-9.556658e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1788.3770306829</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-2.409601"
                                 y3="3.842437"
                                 z3="-0.982388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.869197"
                                 y3="-0.591037"
                                 z3="-2.861275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.024262"
                                 y3="-0.166021"
                                 z3="1.871603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.906084"
                                 y3="-1.68069"
                                 z3="1.371732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.560144"
                                 y3="-2.187818"
                                 z3="-0.665926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0121"
                                 y3="-0.365126"
                                 z3="-0.500336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.494425"
                                 y3="-0.062763"
                                 z3="0.024863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.374002"
                                 y3="-0.96849"
                                 z3="-0.380838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.658945"
                                 y3="-0.247668"
                                 z3="-1.759922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.725373"
                                 y3="0.013177"
                                 z3="0.666561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.683134"
                                 y3="-0.47651"
                                 z3="0.713133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.426233"
                                 y3="1.280876"
                                 z3="-0.453199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.990557"
                                 y3="0.231138"
                                 z3="-1.854236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.054763"
                                 y3="0.498168"
                                 z3="0.591392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.669942"
                                 y3="0.596357"
                                 z3="-0.67385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.788291"
                                 y3="0.414402"
                                 z3="0.803071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.521512"
                                 y3="2.139354"
                                 z3="-0.328174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.723929"
                                 y3="1.715004"
                                 z3="0.279169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.482273"
                                 y3="-0.540839"
                                 z3="-4.191088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.672969"
                                 y3="0.271969"
                                 z3="3.111452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.795826"
                                 y3="-2.519263"
                                 z3="1.857169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.517261"
                                 y3="1.614716"
                                 z3="-0.961659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.489027"
                                 y3="0.327798"
                                 z3="-2.821918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.606516"
                                 y3="0.784612"
                                 z3="1.490144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.698808"
                                 y3="0.966663"
                                 z3="-0.740715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.684997"
                                 y3="0.06149"
                                 z3="1.320558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.578881"
                                 y3="2.392292"
                                 z3="0.359927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.350673"
                                 y3="-1.22378"
                                 z3="-4.256864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.793693"
                                 y3="0.489094"
                                 z3="-4.452604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.69251"
                                 y3="-0.876181"
                                 z3="-4.878422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.917865"
                                 y3="1.350459"
                                 z3="3.076386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.589739"
                                 y3="-0.314964"
                                 z3="3.311907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.932117"
                                 y3="0.085842"
                                 z3="3.902782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.450492"
                                 y3="-3.192955"
                                 z3="1.056571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.225796"
                                 y3="-3.085285"
                                 z3="2.698187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.950519"
                                 y3="-1.892758"
                                 z3="2.197211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 Cl 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.62179999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO4/c1-19-12-8-7-10(17)9-11(12)16(18)15-13(20-2)5-4-6-14(15)21-3/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,13,14,18,16,12,17,7,11,9,10,6,8,1,5,4,2,3/E:(2,3)(5,6)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6s7;s2s6;s3s6;s4s7;s7;s9;s10;s13s14;s11;s1s12;s16s17;s2;s3;s4;s12;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.825498 0.000000 6.000368 4.754452 0.000000 6.024393 5.775676 4.241664 0.000000 6.315427 3.067944 3.610687 3.148438 0.000000 5.444630 2.376024 2.380312 4.537346 2.412795 0.000000 4.135540 3.767702 3.124883 2.534665 2.421968 2.578745 0.000000 5.258378 2.800104 2.769944 3.160723 1.265972 1.516445 1.496757 0.000000 5.821218 1.398064 3.687474 5.718417 3.144100 1.420831 3.628139 2.560143 0.000000 5.871991 3.680182 1.405630 4.981651 3.441437 1.418986 3.283998 2.543244 2.441367 0.000000 4.647894 5.040691 3.896568 1.390507 3.055727 3.890973 1.434549 2.602097 5.002201 4.435865 0.000000 2.794396 3.817314 3.674662 3.780371 3.581508 2.942280 1.427781 2.484366 3.682702 3.576806 2.455308 0.000000 6.554640 2.488025 4.231540 6.988013 4.457679 2.470398 4.871597 3.863970 1.418217 2.828889 6.267609 4.751093 0.000000 6.596984 4.228945 2.490587 6.394376 4.675780 2.471764 4.618518 3.853926 2.834300 1.417090 5.821364 4.667240 2.461001 0.000000 6.898773 3.746853 3.749690 7.253514 5.064121 2.831728 5.252935 4.346042 2.436399 2.432725 6.590625 5.146674 1.410057 1.410292 0.000000 4.103666 6.010868 4.963801 2.343304 4.398913 5.034907 2.468829 3.869289 6.056373 5.529928 1.422387 2.812172 7.283382 6.846840 7.605238 0.000000 1.827843 5.036719 4.767209 4.198847 4.762925 4.334567 2.455374 3.777998 5.022350 4.852438 2.820139 1.397230 6.029350 5.885060 6.390183 2.420724 0.000000 2.800885 6.023041 5.349712 3.659686 5.112217 5.231113 2.862833 4.342667 6.081555 5.721991 2.464612 2.450354 7.199833 6.894116 7.538498 1.403631 1.412354 0.000000 6.682481 1.465191 6.091509 7.176483 4.394403 3.724727 5.183004 4.259888 2.455144 4.895180 6.434760 5.074433 2.886476 5.140465 4.295355 7.323452 6.175422 7.223335 0.000000 6.795230 6.088045 1.466247 5.273256 5.030500 3.726614 4.435252 4.233783 4.899031 2.459108 5.028696 4.830081 5.137681 2.882919 4.292044 5.930790 5.736883 6.263440 7.350110 0.000000 6.993642 5.751879 3.672990 1.473610 2.828917 4.252362 3.079380 3.071670 5.493536 4.497737 2.503792 4.462674 6.651969 5.851093 6.781428 3.699653 5.196639 4.912910 7.158317 4.625661 0.000000 2.923033 3.224307 3.684385 4.691576 3.814258 2.543922 2.177616 2.651571 2.973478 3.200849 3.445165 1.093714 3.875019 4.051913 4.318861 3.905722 2.166465 3.439830 4.367352 4.815632 5.164330 0.000000 7.108472 2.776565 5.324290 7.906843 5.231865 3.464831 5.752521 4.749971 2.192760 3.921600 7.158147 5.538860 1.092806 3.445039 2.172338 8.130646 6.754782 7.972943 2.579965 6.205325 7.611129 4.600768 0.000000 7.187306 5.321670 2.777994 6.964603 5.553831 3.466252 5.374448 4.734814 3.927030 2.193650 6.461724 5.417695 3.445376 1.092811 2.173093 7.435879 6.534090 7.487824 6.208512 2.574888 6.343154 4.868875 4.337783 0.000000 7.671894 4.646410 4.648598 8.324980 6.132937 3.927246 6.324710 5.441299 3.428433 3.425037 7.660907 6.139831 2.167729 2.167229 1.095519 8.644022 7.326555 8.517199 4.952144 4.947473 7.815430 5.260814 2.490607 2.490577 0.000000 4.977605 6.983022 5.740301 2.490450 5.100972 5.996213 3.445869 4.747661 7.059075 6.443826 2.160061 3.905465 8.307962 7.786286 8.606320 1.093810 3.422938 2.177671 8.293145 6.608732 3.910952 4.999105 9.167644 8.324713 9.650077 0.000000 2.934366 6.996996 6.342345 4.517874 6.178999 6.293050 3.956442 5.433654 7.097438 6.745208 3.456680 3.440292 8.177377 7.868532 8.505125 2.175651 2.184085 1.093702 8.127274 7.152083 5.840420 4.341425 8.915011 8.418002 9.450891 2.523234 0.000000 7.684332 2.131385 6.358957 7.715138 4.721976 4.079285 5.870769 4.744745 2.768755 5.114800 7.113262 5.916603 2.880774 5.192922 4.229818 8.122405 7.105172 8.130980 1.106731 7.549081 7.500209 5.209653 2.400482 6.216018 4.761836 9.069741 9.077965 0.000000 6.399608 2.133941 6.404435 7.792224 5.200513 4.118374 5.582470 4.837637 2.794908 5.141694 6.903565 5.195198 2.872375 5.199257 4.220284 7.667219 6.193164 7.371342 1.107310 7.568135 7.857996 4.335231 2.357819 6.220122 4.737709 8.688249 8.209282 1.811761 0.000000 6.860578 2.044849 6.795383 7.256827 4.586355 4.419384 5.430151 4.623227 3.324766 5.710044 6.543714 5.359530 3.956372 6.114568 5.358348 7.350003 6.334678 7.267731 1.099367 8.131275 7.366120 4.796785 3.674137 7.197798 6.047075 8.259792 8.118545 1.804623 1.804966 0.000000 6.435104 6.334424 2.133012 5.946780 5.715316 4.068978 4.790899 4.752113 5.100091 2.762722 5.485615 4.862695 5.168615 2.862539 4.207459 6.213242 5.649907 6.307706 7.522162 1.106501 5.500249 4.722868 6.189053 2.384929 4.738270 6.952853 7.118446 7.783995 7.579120 8.350951 0.000000 7.792198 6.414410 2.132458 5.986114 5.408558 4.126095 5.248682 4.779877 5.156972 2.802260 5.880724 5.731558 5.210366 2.877261 4.228901 6.892423 6.737860 7.292508 7.587650 1.106860 5.119412 5.624987 6.232630 2.358331 4.744943 7.551753 8.211731 7.626886 7.846517 8.425908 1.811220 0.000000 7.010276 6.798131 2.048808 4.925306 5.316904 4.426874 4.576947 4.600757 5.718892 3.332816 4.853879 5.095536 6.115680 3.954863 5.357413 5.656714 5.834848 6.120744 8.136715 1.099867 4.291011 5.301032 7.198467 3.668993 6.043664 6.182268 6.945692 8.384941 8.409364 8.836993 1.803853 1.804852 0.000000 7.387421 5.244087 3.993872 2.122503 2.184037 4.060164 3.296127 2.858884 5.126007 4.529626 3.002737 4.721775 6.318238 5.842782 6.600916 4.306111 5.612319 5.464516 6.570598 5.097474 1.101850 5.296968 7.199807 6.448438 7.638491 4.595990 6.439496 6.823423 7.377888 6.721908 6.005672 5.449114 4.952601 0.000000 7.846894 6.834316 4.446147 2.048209 3.859676 5.302243 4.100878 4.170175 6.558812 5.416614 3.309880 5.443702 7.676819 6.720418 7.725597 4.275589 6.045094 5.580217 8.227156 5.161619 1.101166 6.197062 8.647537 7.102910 8.728944 4.224657 6.403774 8.531237 8.947977 8.414372 6.081841 5.589339 4.634599 1.818679 0.000000 6.717978 5.531196 2.643369 2.133219 2.904653 3.669100 2.892025 2.798746 5.017422 3.624345 2.685182 4.162082 6.037983 4.933302 5.982252 3.914021 5.010341 4.938283 6.968251 3.522012 1.105749 4.740100 7.059185 5.332431 6.980157 4.305105 5.907815 7.280143 7.577860 7.334682 4.418035 4.033040 3.219961 1.800429 1.816433 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15ClO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.56112"
                                 y3="3.092308"
                                 z3="1.392281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.987068"
                                 y3="1.389083"
                                 z3="-1.824774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.799528"
                                 y3="-1.878586"
                                 z3="1.418204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.429763"
                                 y3="-2.295326"
                                 z3="-1.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.41999"
                                 y3="-1.232551"
                                 z3="-2.113885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.453219"
                                 y3="-0.235285"
                                 z3="-0.174948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.106213"
                                 y3="-0.293466"
                                 z3="-0.484542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.25209"
                                 y3="-0.649286"
                                 z3="-1.002896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.365177"
                                 y3="0.74989"
                                 z3="-0.64027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.734614"
                                 y3="-0.896291"
                                 z3="1.048738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.312543"
                                 y3="-1.018127"
                                 z3="-0.76305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.212377"
                                 y3="0.949243"
                                 z3="0.210412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.535897"
                                 y3="1.065592"
                                 z3="0.095317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.896871"
                                 y3="-0.590701"
                                 z3="1.799683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.784791"
                                 y3="0.387661"
                                 z3="1.3064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.570527"
                                 y3="-0.436718"
                                 z3="-0.442699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.463138"
                                 y3="1.48242"
                                 z3="0.532238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.658818"
                                 y3="0.812021"
                                 z3="0.192153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.90048"
                                 y3="2.384117"
                                 z3="-2.39255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.988015"
                                 y3="-2.551215"
                                 z3="2.70736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.329216"
                                 y3="-3.272803"
                                 z3="-1.230468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.298444"
                                 y3="1.501573"
                                 z3="0.446776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.236536"
                                 y3="1.826622"
                                 z3="-0.257047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.116928"
                                 y3="-1.1032"
                                 z3="2.739447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.687692"
                                 y3="0.627331"
                                 z3="1.878668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.471104"
                                 y3="-1.009075"
                                 z3="-0.68309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.632305"
                                 y3="1.245549"
                                 z3="0.438246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.883922"
                                 y3="1.93492"
                                 z3="-2.629019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.035136"
                                 y3="3.244265"
                                 z3="-1.708336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.412138"
                                 y3="2.71891"
                                 z3="-3.318856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.990162"
                                 y3="-1.824772"
                                 z3="3.541998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.926057"
                                 y3="-3.138663"
                                 z3="2.718403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.125481"
                                 y3="-3.226477"
                                 z3="2.806175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.646841"
                                 y3="-3.138084"
                                 z3="-2.085037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.829091"
                                 y3="-4.253224"
                                 z3="-1.268742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.761734"
                                 y3="-3.158195"
                                 z3="-0.28839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 Cl 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.62179999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO4/c1-19-12-8-7-10(17)9-11(12)16(18)15-13(20-2)5-4-6-14(15)21-3/h4-9H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,13,14,18,16,12,17,7,11,9,10,6,8,1,5,4,2,3/E:(2,3)(5,6)(13,14)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36ClOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s5s6s7;s2s6;s3s6;s4s7;s7;s9;s10;s13s14;s11;s1s12;s16s17;s2;s3;s4;s12;s13;s14;s15;s16;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3161021 0.2198177 0.1869301</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= 12880 NPrTT= 65465 LenC2= 11397 LenP2D= 36230.</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= 248 RedAO= T EigKep= 5.00D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 241 242 243 243 243 MxSgAt= 36 MxSgA2= 36.</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">-1378.05181920976</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.00252674032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049292469435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.19625602439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193729284069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.26486716878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068611144390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.34660404247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081736873687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.34990697799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003302935519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35048255413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000575576145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35063966337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157109234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35064955161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009888245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073154945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081997839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073347583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001926378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073178504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001690785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073445315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002668104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073458959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073459229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073459274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073459277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1378.35073459275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1378.35073459</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.372680760142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.814239988543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.274831463126e+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">IVT=      206518 IEndB=      206518 NGot=   402653184 MDV=   402525059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525059 LenY=   402463114</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">Fock matrices will be formed incrementally for  20 cycles.</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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652572 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 800000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.55D+02 9.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.24D+02 1.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.82D-01 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.97D-04 2.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.02D-07 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 7.72D-12 2.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.48D-15 7.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 535 with 111 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 201.53 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">226.532 14.311 208.650 3.457 6.061 169.411</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">403.723 41.139 393.875 8.240 38.403 334.054</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">PT4743.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T14:42:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-100.69727 -18.80513 -18.79814 -18.79261 -18.75259 -9.99325 -9.97956 -9.97807 -9.97795 -9.96107 -9.96093 -9.95446 -9.93411 -9.92639 -9.92370 -9.92190 -9.92105 -9.91902 -9.91362 -9.91265 -9.91176 -9.17627 -7.00203 -6.98823 -6.98806 -0.98079 -0.97653 -0.96813 -0.94561 -0.80690 -0.78734 -0.75850 -0.71722 -0.69607 -0.69552 -0.67882 -0.64889 -0.63973 -0.62501 -0.59346 -0.56893 -0.54441 -0.54118 -0.50717 -0.49049 -0.47259 -0.45581 -0.44816 -0.44777 -0.44034 -0.42433 -0.41958 -0.41723 -0.41064 -0.40040 -0.39833 -0.39237 -0.38770 -0.37437 -0.36676 -0.35901 -0.35423 -0.35068 -0.34506 -0.33869 -0.33362 -0.32091 -0.30815 -0.30547 -0.29581 -0.28662 -0.27282 -0.27216 -0.26451 -0.25421 -0.23704 -0.21265 -0.20104 -0.19900 -0.19282</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.09019 -0.05037 -0.04041 -0.02889 -0.01644 -0.00442 0.02531 0.04425 0.04782 0.07751 0.08589 0.08775 0.09164 0.10227 0.11138 0.12707 0.12788 0.13782 0.14358 0.15118 0.15271 0.15632 0.15919 0.16473 0.16649 0.17715 0.17869 0.18344 0.18955 0.20221 0.20828 0.21228 0.21394 0.22222 0.22460 0.23564 0.24076 0.24436 0.25816 0.26025 0.27191 0.28207 0.28580 0.28736 0.29124 0.29838 0.30214 0.30840 0.30994 0.33040 0.33626 0.34041 0.34373 0.35343 0.35679 0.36292 0.36718 0.37248 0.38147 0.38704 0.38999 0.39522 0.39843 0.40589 0.41046 0.41430 0.41889 0.42201 0.42805 0.43801 0.45245 0.46340 0.46557 0.48451 0.50616 0.51207 0.51728 0.52720 0.53889 0.55320 0.57192 0.58353 0.59817 0.60194 0.61073 0.61755 0.63102 0.64931 0.65742 0.66997 0.69149 0.70154 0.71020 0.71718 0.74700 0.76465 0.77577 0.79497 0.80435 0.81042 0.81997 0.84256 0.84764 0.85800 0.87309 0.89359 0.90362 0.91528 0.92047 0.93986 0.95879 0.96098 0.97865 1.00668 1.01656 1.02199 1.03202 1.03851 1.05036 1.05960 1.06321 1.06584 1.09200 1.11155 1.11461 1.14080 1.15566 1.16967 1.18536 1.19815 1.22544 1.24350 1.25588 1.27558 1.31908 1.34057 1.38598 1.44897 1.46102 1.72644 1.77273 1.78164 1.82265 5.88173 5.91296 5.91699 8.82271 22.24914 22.40356 22.50061 22.51101 22.51408 22.54234 22.54762 22.57468 22.59302 22.61200 22.64624 22.67653 22.68775 22.71952 22.77474 22.78910 41.54508 41.55743 41.56514 41.57189 217.72561</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.072773 -0.252094 -0.284782 -0.256128 -0.202251 0.030626 0.265023 0.051080 0.245053 0.257718 0.163807 -0.256000 -0.398503 -0.392364 -0.213454 -0.343426 -0.147879 -0.221427 -0.533482 -0.535608 -0.542885 0.271697 0.245516 0.244241 0.224408 0.258748 0.257261 0.224569 0.219304 0.251865 0.228214 0.224592 0.244358 0.277642 0.224865 0.242468</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.072773 -0.252094 -0.284782 -0.256128 -0.202251 0.030626 0.265023 0.051080 0.245053 0.257718 0.163807 0.015697 -0.152986 -0.148123 0.010955 -0.084678 -0.147879 0.035834 0.162256 0.161556 0.202090</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">1.30259193e+00 -3.09808919e-01 1.23705243e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26532220e+02 1.43114707e+01 2.08650383e+02 3.45654585e+00 6.06066972e+00 1.69411068e+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">-6.1666 -0.0009 -0.0009 0.0010 6.0971 12.0763 17.4222 35.5998 48.1958</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">17.2295 35.4699 48.1911 61.4685 83.4110 104.7388 109.6858 122.5744 136.7482 152.1246 165.6702 186.6936 209.3462 224.3235 238.3349 255.5453 269.0210 273.3982 290.1458 307.5241 331.0276 350.2653 352.8965 373.4640 417.8662 461.7984 484.1994 490.7208 533.2310 556.6127 569.6144 595.0778 612.0647 621.7131 667.3912 703.1096 712.2758 740.1734 759.8423 789.2887 797.8775 825.2592 841.1655 857.6584 893.4484 918.0093 952.4131 953.3157 971.2299 985.7630 1073.3500 1075.7091 1085.8463 1107.0845 1111.7588 1112.2858 1116.1730 1144.7572 1149.5893 1158.9248 1164.6283 1194.5276 1225.3534 1231.0251 1249.6992 1254.0282 1259.9716 1372.5013 1381.3238 1385.6602 1423.6729 1427.0508 1436.3729 1451.5575 1456.2274 1458.1156 1466.5191 1468.2522 1468.8358 1473.6159 1476.8212 1480.6226 1544.3834 1573.5699 1590.8083 1599.6873 1600.8842 2964.0018 2967.2671 2983.3156 3054.4425 3058.7309 3092.8323 3120.3222 3126.3881 3131.3330 3139.7659 3159.5683 3164.8068 3170.9718 3179.9055 3180.2238</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.4201 6.1782 5.5083 3.1655 4.1399 3.8229 5.5116 6.0767 5.3245 6.0800 4.1904 1.6665 4.2892 2.8383 1.2159 1.8476 2.0495 2.2974 3.3654 3.4462 6.1432 6.3598 5.9078 5.8850 4.8453 4.8194 4.3703 6.1510 4.1436 4.7674 4.4964 4.9017 5.0433 6.5267 5.7325 3.2281 6.5740 1.9937 3.1357 5.8053 5.3642 1.5591 1.4394 5.4221 1.6123 5.9809 1.3077 1.3425 8.6349 9.5481 2.8539 5.6456 2.1369 1.7530 1.2575 1.2637 1.2603 1.7513 1.3507 1.3073 1.4196 1.1628 3.0600 2.4370 3.3615 1.6043 4.0988 3.2635 9.1218 10.2871 1.3727 1.5005 1.2466 1.3321 1.5154 1.8449 1.5423 1.1013 1.0530 1.0857 1.1068 1.2607 6.5979 9.6908 7.1664 7.3786 7.1869 1.0329 1.0323 1.0302 1.1040 1.1043 1.1025 1.1051 1.1003 1.0996 1.0875 1.0881 1.0916 1.0909 1.0977 1.0969</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0009 0.0046 0.0075 0.0070 0.0170 0.0247 0.0391 0.0538 0.0587 0.0829 0.0678 0.0342 0.1108 0.0842 0.0407 0.0711 0.0874 0.1012 0.1669 0.1920 0.3966 0.4597 0.4335 0.4836 0.4985 0.6055 0.6037 0.8727 0.6942 0.8702 0.8596 1.0227 1.1132 1.4864 1.5044 0.9402 1.9651 0.6435 1.0667 2.1308 2.0120 0.6256 0.6000 2.3499 0.7583 2.9697 0.6989 0.7189 4.7990 5.4665 1.9372 3.8490 1.4844 1.2659 0.9158 0.9212 0.9251 1.3522 1.0517 1.0345 1.1345 0.9776 2.7070 2.1759 3.0931 1.4865 3.8338 3.6221 10.2547 11.6375 1.6393 1.8003 1.5154 1.6536 1.8934 2.3110 1.9544 1.3989 1.3385 1.3891 1.4223 1.6283 9.2718 14.1378 10.6852 11.1248 10.8521 5.3467 5.3550 5.4024 6.0686 6.0872 6.2138 6.3395 6.3363 6.3522 6.3164 6.4000 6.4419 6.4629 6.5397 6.5365</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.1493 1.9356 2.7309 4.2265 2.5901 0.7504 1.1874 4.4118 1.8468 4.4159 5.3682 0.1210 3.4383 0.6771 0.5495 0.2137 1.1868 1.8753 6.3810 1.7994 6.1612 0.3889 0.0715 1.9389 2.3221 6.6006 7.9973 3.7075 2.3801 19.2369 14.9619 3.3611 33.8209 18.5294 11.3965 9.5601 11.6663 43.0972 19.8515 5.9164 53.2767 50.2977 0.1187 3.1789 9.9751 65.3190 0.5762 1.0288 26.2636 6.5906 20.6240 253.5149 21.3373 29.1142 0.3078 0.3784 3.6375 5.5793 3.2257 3.5349 6.1215 7.9825 65.2628 205.5175 160.0315 28.6247 106.8226 39.1866 10.6416 13.7944 59.9861 19.7061 2.8098 63.3709 96.4799 42.3511 65.7066 22.1542 16.8214 22.0041 75.1201 11.4487 86.4567 110.8659 88.1738 153.6550 13.1100 71.8003 59.2927 43.5474 39.6331 36.9501 15.7408 25.6407 19.0246 17.5625 7.1841 1.4658 0.9305 11.8923 7.7616 10.2465</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
