<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240149</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.2115"
                        y3="2.69372"
                        z3="-0.49737"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.01559"
                        y3="-0.17121"
                        z3="-0.72773"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.1334"
                        y3="-1.73127"
                        z3="0.96006"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.83074"
                        y3="1.27144"
                        z3="0.6245"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4632"
                        y3="-1.44133"
                        z3="-0.29878"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9613"
                        y3="-1.32816"
                        z3="-0.01656"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.54658"
                        y3="0.5443"
                        z3="0.40109"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.80258"
                        y3="-0.55333"
                        z3="1.45621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.22987"
                        y3="-0.56462"
                        z3="-1.12791"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87927"
                        y3="-2.4850"
                        z3="-1.31205"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52975"
                        y3="1.58736"
                        z3="0.86346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.13122"
                        y3="-0.11825"
                        z3="-0.67321"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.35184"
                        y3="1.22969"
                        z3="-0.32815"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.18683"
                        y3="-1.03327"
                        z3="-0.58489"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.60231"
                        y3="1.65682"
                        z3="0.10037"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.45643"
                        y3="-0.62976"
                        z3="-0.15587"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.64814"
                        y3="0.7136"
                        z3="0.18284"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.98469"
                        y3="0.40573"
                        z3="0.73543"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.52984"
                        y3="-2.33848"
                        z3="0.11719"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.80934"
                        y3="-0.82135"
                        z3="0.9585"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.47196"
                        y3="1.01677"
                        z3="0.00403"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.37504"
                        y3="-0.34987"
                        z3="2.45033"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.86661"
                        y3="-0.8291"
                        z3="1.54785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.84832"
                        y3="0.31066"
                        z3="-1.4396"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.14622"
                        y3="-1.19377"
                        z3="-2.03627"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.90848"
                        y3="-2.30523"
                        z3="-1.65607"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.23214"
                        y3="-2.47603"
                        z3="-2.19664"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.85421"
                        y3="-3.48959"
                        z3="-0.86942"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.56398"
                        y3="1.12033"
                        z3="1.14807"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.90078"
                        y3="2.18376"
                        z3="1.71623"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.53318"
                        y3="1.9483"
                        z3="-0.40373"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.02413"
                        y3="-2.07677"
                        z3="-0.85265"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.79325"
                        y3="2.69322"
                        z3="0.36797"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.26128"
                        y3="-1.35306"
                        z3="-0.0946"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.79975"
                        y3="-0.38251"
                        z3="1.47051"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.75472"
                        y3="1.10247"
                        z3="1.09149"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.24963"
                        y3="-0.00289"
                        z3="-0.24384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C14H19ClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.60099999999989</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/C14H19ClO3/c1-14(17-10-13(9-15)18-14)8-7-11-3-5-12(16-2)6-4-11/h3-6,13H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,13,14,15,16,9,6,11,8,12,17,7,5,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:37ClOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s6;s5;s1s7;s9;s12;s12;s13;s14;s4s15s16;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/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-16376.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=000240149.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000240149</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="38">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 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 5 7 5 8 17 18 6 10 9 19 20 8 11 21 22 23 12 24 25 26 27 28 29 30 13 14 15 31 16 32 17 33 17 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7825 1.4499 1.4381 1.4553 1.4427 1.3801 1.4468 1.5324 1.513 1.534 1.1067 1.1094 1.5439 1.5283 1.1123 1.1011 1.103 1.5029 1.1161 1.1081 1.1 1.0961 1.0981 1.1099 1.1048 1.4088 1.3998 1.3891 1.0919 1.3996 1.0895 1.4108 1.0873 1.3986 1.0838 1.0936 1.0978 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 17 2 2 2 3 3 6 5 5 5 9 9 19 2 2 2 8 8 11 3 3 3 7 7 22 6 6 6 12 12 24 5 5 5 26 26 27 1 1 1 7 7 29 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 4 4 15 4 4 4 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 8 18 3 6 10 6 10 10 9 19 20 19 20 20 8 11 21 11 21 21 7 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 7 29 30 29 30 30 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">110.1381 110.3898 117.7813 104.7718 111.2967 107.5399 107.8648 108.3745 116.3479 111.7566 109.6912 109.2607 110.8589 110.1249 104.918 104.1191 109.3528 103.7871 112.8791 114.0793 111.8152 105.5769 106.3347 105.7763 114.9137 113.2341 110.2273 111.1301 109.1754 110.3208 110.6954 110.3819 104.9604 110.734 111.8693 110.785 107.3781 107.274 108.623 108.1458 107.5533 108.3121 111.6745 112.2418 108.7508 120.0082 120.5256 119.466 120.7117 119.6907 119.5966 120.9956 119.8651 119.1393 118.6709 121.8088 119.5199 118.3923 119.905 121.7027 112.5625 125.6742 121.7632 110.3609 101.8033 110.372 110.9821 111.9343 110.9537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">7 7 7 5 5 5 8 8 8 5 5 5 18 18 17 17 17 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 6 6 6 5 5 5 19 19 19 20 20 20 2 2 2 11 11 11 21 21 21 2 2 2 8 8 8 21 21 21 6 6 24 24 25 25 9 9 14 14 9 9 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">5 5 5 7 7 7 5 5 5 8 8 8 17 17 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 6 10 8 11 21 2 6 10 7 22 23 15 16 35 36 37 9 19 20 9 19 20 9 19 20 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 3 22 23 3 22 23 3 22 23 1 29 30 1 29 30 1 29 30 13 14 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 4 16 4 16 4 15 4 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">22.6746 -93.64 137.8403 -21.7359 99.145 -141.4 -14.1139 104.5474 -128.6962 1.2062 -121.3014 121.4924 -179.255 0.8223 -62.4755 179.6366 61.7766 -45.7971 -169.1651 76.3351 -160.2008 76.4312 -38.0687 77.8462 -45.5218 -160.0216 -38.401 81.339 -157.3016 74.3515 -165.9085 -44.5491 -163.9643 -44.2243 77.1351 163.7476 41.368 -73.4815 -73.5477 164.0727 49.2232 42.1127 -80.267 164.8836 12.2463 129.0806 -103.0207 -106.2453 10.5889 138.4877 124.6773 -118.4885 9.4103 59.1628 -58.9868 178.5849 174.5568 56.4071 -66.0211 -55.2093 -173.3589 64.2128 -103.8374 75.9829 17.6578 -162.5219 133.427 -46.7527 179.6749 -0.6917 -0.1473 179.4861 -179.6568 0.3391 0.1645 -179.8396 0.0243 179.7962 -179.6095 0.1624 -0.0574 -179.9671 179.9467 0.037 -179.8403 0.0858 0.3824 -179.6915 179.8466 -0.0694 -0.2454 179.8386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 56379 LenC2= 9946 LenP2D= 31656.</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= 226 RedAO= T EigKep= 6.78D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 28 out of a maximum of 209</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="105">0.00094 0.00173 0.00254 0.00330 0.00414 0.00680 0.01060 0.01442 0.01564 0.01934 0.01997 0.02027 0.02066 0.02090 0.02099 0.02106 0.02143 0.02199 0.03667 0.04124 0.04170 0.04301 0.04540 0.04741 0.04913 0.05185 0.05402 0.05768 0.05825 0.05901 0.05973 0.07475 0.08567 0.09128 0.09306 0.09904 0.10082 0.10596 0.11009 0.11604 0.12264 0.12774 0.14118 0.14399 0.14914 0.15731 0.15819 0.15948 0.16000 0.16002 0.16009 0.16012 0.16034 0.16094 0.16383 0.16662 0.19188 0.20964 0.21050 0.21992 0.22071 0.22790 0.23098 0.23466 0.24087 0.24699 0.25449 0.26972 0.27653 0.29299 0.29821 0.30762 0.31998 0.32347 0.32505 0.32750 0.32792 0.32996 0.33119 0.33210 0.33297 0.33482 0.33729 0.33885 0.33929 0.33949 0.34266 0.34399 0.34538 0.34615 0.34937 0.35081 0.35223 0.35235 0.35851 0.38181 0.39065 0.40827 0.41364 0.42054 0.45032 0.45272 0.45953 0.48471 0.51797</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.14554238D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00252263 0.00000334 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000211 0.00000072 0.00000072</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">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 R38 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">3.55898 2.81871 2.79310 2.80342 2.77640 2.65680 2.76585 2.92025 2.87917 2.93691 2.09125 2.09194 2.95920 2.88688 2.08728 2.09783 2.08015 2.87574 2.08979 2.09153 2.08129 2.08272 2.08541 2.07963 2.08330 2.68690 2.67441 2.65931 2.07411 2.67281 2.07406 2.67835 2.06818 2.67741 2.06790 2.09364 2.07867 2.09352 1.89586 1.85388 2.04967 1.82054 1.92258 1.89129 1.92359 1.88606 2.00979 1.98344 1.89114 1.90236 1.92413 1.89805 1.86070 1.82927 1.95910 1.86443 1.93876 1.95058 1.91927 1.82973 1.93641 1.87167 1.94421 1.96957 1.90988 1.95277 1.88730 1.90583 1.92368 1.92161 1.87047 1.90898 1.92439 1.92685 1.89705 1.90446 1.90174 1.94706 1.84871 1.83564 1.95361 1.94048 1.93289 2.10733 2.11944 2.05587 2.11940 2.08296 2.08074 2.12504 2.08306 2.07506 2.09076 2.12205 2.07034 2.08234 2.08648 2.11435 2.01315 2.17708 2.09294 1.94463 1.83537 1.94459 1.91364 1.91073 1.91349 0.42444 -1.63957 2.43071 -0.10232 2.00384 -2.17439 -0.59452 1.46881 -2.60446 0.52950 -1.57125 2.62709 -3.13695 -0.00080 -1.06887 -3.14078 1.07069 -1.05373 3.08439 1.06605 -3.05324 1.08488 -0.93346 1.09118 -1.05388 -3.07222 -1.07350 1.01163 3.11391 0.88945 2.97458 -1.20633 3.04818 -1.14988 0.95240 2.94177 0.82005 -1.20964 -1.21457 2.94690 0.91721 0.81959 -1.30213 2.95137 -0.26085 1.83470 -2.29203 -2.38043 -0.28488 1.87157 1.75208 -2.43555 -0.27910 1.16796 -0.90018 -3.07212 -3.07353 1.14150 -1.03043 -0.90500 -2.97314 1.13811 -1.66570 1.43971 0.43493 -2.74284 2.49476 -0.68301 3.10108 -0.05500 -0.00563 3.12149 -3.10231 0.04668 0.00414 -3.13006 0.00146 3.13407 -3.12567 0.00694 0.00149 -3.13487 3.13572 -0.00064 3.14078 0.00435 0.00790 -3.12853 3.14149 -0.00578 -0.00542 3.13049</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">0.00003 0.00001 0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00001 -0.00007 0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 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 0.00000 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="199">0.00004 0.00019 0.00022 -0.00007 0.00003 0.00008 -0.00006 0.00000 -0.00010 0.00007 -0.00004 -0.00002 -0.00034 -0.00004 0.00008 -0.00003 0.00003 -0.00001 0.00001 -0.00005 -0.00005 -0.00003 0.00004 -0.00005 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00020 0.00036 -0.00003 0.00017 -0.00018 0.00004 -0.00001 -0.00026 0.00023 -0.00009 0.00007 -0.00007 -0.00008 0.00009 0.00009 0.00004 -0.00028 0.00004 0.00027 -0.00020 0.00010 0.00010 -0.00009 0.00003 0.00017 -0.00011 -0.00010 -0.00002 -0.00007 -0.00006 0.00008 -0.00015 0.00022 -0.00007 0.00018 -0.00003 -0.00003 -0.00006 0.00001 0.00004 -0.00017 -0.00001 0.00000 0.00005 0.00008 0.00000 -0.00001 0.00001 -0.00002 0.00009 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00007 0.00008 -0.00004 0.00000 0.00004 -0.00006 0.00002 0.00004 0.00002 -0.00009 0.00001 0.00001 0.00001 0.00004 -0.00196 -0.00195 -0.00215 0.00160 0.00179 0.00178 0.00149 0.00137 0.00148 -0.00045 -0.00066 -0.00051 0.00042 0.00038 -0.00043 -0.00040 -0.00040 -0.00148 -0.00136 -0.00147 -0.00157 -0.00145 -0.00156 -0.00140 -0.00128 -0.00139 0.00021 0.00024 0.00035 0.00030 0.00033 0.00043 0.00025 0.00028 0.00039 -0.00028 -0.00032 -0.00052 -0.00031 -0.00036 -0.00056 -0.00020 -0.00024 -0.00044 -0.00065 -0.00061 -0.00069 -0.00049 -0.00045 -0.00052 -0.00067 -0.00063 -0.00071 -0.00028 -0.00009 -0.00024 -0.00023 -0.00004 -0.00019 -0.00022 -0.00003 -0.00018 0.00232 0.00241 0.00227 0.00237 0.00250 0.00260 0.00012 -0.00008 0.00003 -0.00017 -0.00005 -0.00009 0.00004 0.00000 -0.00005 -0.00013 0.00014 0.00007 -0.00008 -0.00011 -0.00004 -0.00007 -0.00003 0.00001 0.00004 0.00008 0.00010 0.00005 0.00013 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">0.00023 0.00009 0.00010 -0.00015 -0.00005 0.00002 0.00004 -0.00005 -0.00006 0.00014 0.00003 -0.00001 -0.00003 -0.00011 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00016 -0.00007 0.00006 0.00006 -0.00018 0.00001 0.00020 0.00002 -0.00009 -0.00010 0.00002 -0.00005 0.00002 0.00009 0.00002 0.00001 -0.00019 -0.00004 0.00009 0.00007 0.00005 0.00000 -0.00001 -0.00022 0.00012 0.00009 0.00001 0.00007 0.00000 -0.00007 -0.00004 0.00004 0.00000 0.00003 0.00009 -0.00009 0.00004 -0.00003 -0.00004 -0.00011 0.00001 -0.00012 0.00003 0.00009 0.00009 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00012 -0.00001 -0.00003 -0.00002 -0.00003 0.00016 -0.00002 0.00021 -0.00002 -0.00001 -0.00009 -0.00024 -0.00032 -0.00029 0.00020 0.00007 0.00020 0.00036 0.00052 -0.00023 -0.00025 -0.00029 0.00057 0.00060 0.00059 0.00048 0.00051 0.00050 0.00037 0.00040 0.00038 0.00170 0.00182 0.00177 0.00178 0.00191 0.00185 0.00199 0.00212 0.00206 -0.00124 -0.00123 -0.00119 -0.00126 -0.00125 -0.00121 -0.00117 -0.00116 -0.00112 -0.00010 -0.00006 0.00012 0.00007 0.00011 0.00029 -0.00011 -0.00006 0.00011 0.00032 0.00036 0.00016 0.00027 0.00031 0.00011 0.00046 0.00050 0.00030 0.00161 0.00153 0.00162 0.00155 0.00162 0.00154 -0.00005 -0.00011 0.00002 -0.00004 0.00004 0.00000 -0.00004 -0.00007 0.00002 0.00001 0.00008 0.00007 0.00001 -0.00005 0.00004 -0.00001 0.00011 -0.00005 0.00012 -0.00004 -0.00013 0.00004 -0.00008 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">0.00027 0.00029 0.00032 -0.00021 -0.00002 0.00010 -0.00002 -0.00005 -0.00016 0.00021 -0.00001 -0.00004 -0.00036 -0.00015 0.00006 -0.00003 0.00002 -0.00001 0.00001 -0.00006 -0.00002 -0.00002 0.00003 -0.00003 -0.00004 0.00001 -0.00006 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00007 -0.00004 -0.00002 0.00000 -0.00003 0.00005 0.00029 0.00004 0.00023 -0.00036 0.00004 0.00019 -0.00024 0.00014 -0.00019 0.00009 -0.00012 -0.00007 0.00018 0.00012 0.00005 -0.00047 0.00000 0.00035 -0.00013 0.00015 0.00010 -0.00011 -0.00020 0.00029 -0.00002 -0.00008 0.00005 -0.00007 -0.00012 0.00003 -0.00011 0.00023 -0.00003 0.00027 -0.00013 0.00001 -0.00009 -0.00004 -0.00008 -0.00016 -0.00013 0.00003 0.00014 0.00017 -0.00003 0.00002 0.00001 -0.00004 0.00009 -0.00005 0.00004 -0.00005 0.00002 0.00001 -0.00009 0.00008 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00179 -0.00197 -0.00194 0.00158 0.00179 0.00170 0.00125 0.00105 0.00119 -0.00024 -0.00060 -0.00031 0.00078 0.00091 -0.00066 -0.00066 -0.00068 -0.00090 -0.00076 -0.00088 -0.00109 -0.00094 -0.00107 -0.00102 -0.00088 -0.00100 0.00190 0.00206 0.00211 0.00208 0.00224 0.00228 0.00224 0.00240 0.00245 -0.00151 -0.00154 -0.00171 -0.00158 -0.00161 -0.00177 -0.00137 -0.00140 -0.00156 -0.00075 -0.00066 -0.00057 -0.00042 -0.00033 -0.00024 -0.00078 -0.00069 -0.00060 0.00004 0.00027 -0.00008 0.00004 0.00027 -0.00008 0.00024 0.00047 0.00012 0.00392 0.00395 0.00389 0.00392 0.00412 0.00415 0.00007 -0.00019 0.00005 -0.00021 -0.00001 -0.00009 0.00001 -0.00007 -0.00003 -0.00012 0.00022 0.00014 -0.00008 -0.00016 0.00000 -0.00009 0.00008 -0.00004 0.00016 0.00004 -0.00004 0.00009 0.00005 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">3.55925 2.81900 2.79342 2.80320 2.77638 2.65690 2.76583 2.92020 2.87901 2.93713 2.09124 2.09191 2.95884 2.88673 2.08734 2.09780 2.08018 2.87572 2.08979 2.09147 2.08127 2.08270 2.08544 2.07959 2.08326 2.68691 2.67435 2.65931 2.07411 2.67282 2.07404 2.67834 2.06816 2.67734 2.06787 2.09361 2.07868 2.09349 1.89591 1.85417 2.04970 1.82077 1.92222 1.89134 1.92378 1.88582 2.00993 1.98325 1.89123 1.90224 1.92407 1.89823 1.86082 1.82932 1.95863 1.86443 1.93911 1.95045 1.91942 1.82984 1.93630 1.87148 1.94450 1.96955 1.90980 1.95282 1.88723 1.90571 1.92371 1.92150 1.87069 1.90895 1.92465 1.92672 1.89706 1.90437 1.90170 1.94698 1.84855 1.83551 1.95364 1.94062 1.93306 2.10730 2.11946 2.05588 2.11936 2.08305 2.08068 2.12508 2.08301 2.07508 2.09077 2.12197 2.07042 2.08229 2.08649 2.11439 2.01312 2.17708 2.09297 1.94462 1.83540 1.94459 1.91362 1.91072 1.91350 0.42265 -1.64155 2.42877 -0.10074 2.00563 -2.17269 -0.59327 1.46986 -2.60327 0.52925 -1.57185 2.62678 -3.13617 0.00010 -1.06953 -3.14144 1.07001 -1.05463 3.08363 1.06517 -3.05433 1.08393 -0.93453 1.09016 -1.05476 -3.07323 -1.07159 1.01370 3.11602 0.89153 2.97682 -1.20404 3.05042 -1.14748 0.95485 2.94026 0.81851 -1.21134 -1.21614 2.94529 0.91544 0.81822 -1.30353 2.94981 -0.26161 1.83404 -2.29260 -2.38085 -0.28521 1.87134 1.75130 -2.43624 -0.27970 1.16800 -0.89991 -3.07220 -3.07349 1.14178 -1.03051 -0.90476 -2.97267 1.13822 -1.66178 1.44366 0.43882 -2.73892 2.49888 -0.67886 3.10114 -0.05518 -0.00558 3.12128 -3.10232 0.04658 0.00414 -3.13014 0.00143 3.13396 -3.12544 0.00708 0.00141 -3.13503 3.13572 -0.00072 3.14085 0.00431 0.00806 -3.12848 3.14145 -0.00569 -0.00537 3.13067</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">0.000079 0.000014 0.008944 0.002524</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.646667e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 5 7 5 8 17 18 6 10 9 19 20 8 11 21 22 23 12 24 25 26 27 28 29 30 13 14 15 31 16 32 17 33 17 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8833 1.4916 1.478 1.4835 1.4692 1.4059 1.4636 1.5453 1.5236 1.5541 1.1066 1.107 1.5659 1.5277 1.1045 1.1101 1.1008 1.5218 1.1059 1.1068 1.1014 1.1021 1.1036 1.1005 1.1024 1.4218 1.4152 1.4072 1.0976 1.4144 1.0975 1.4173 1.0944 1.4168 1.0943 1.1079 1.1 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =   -0.0001|-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="69">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 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 17 2 2 2 3 3 6 5 5 5 9 9 19 2 2 2 8 8 11 3 3 3 7 7 22 6 6 6 12 12 24 5 5 5 26 26 27 1 1 1 7 7 29 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 4 4 15 4 4 4 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 8 18 3 6 10 6 10 10 9 19 20 19 20 20 8 11 21 11 21 21 7 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 7 29 30 29 30 30 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">108.6248 106.2197 117.4372 104.3093 110.1556 108.3631 110.2135 108.0633 115.1525 113.6427 108.3541 108.9972 110.2448 108.75 106.6105 104.8093 112.2481 106.8239 111.0827 111.7598 109.966 104.836 110.948 107.239 111.3952 112.8483 109.428 111.8854 108.1344 109.1961 110.2187 110.1003 107.1699 109.3766 110.2593 110.4003 108.6929 109.1173 108.9617 111.5584 105.9232 105.1747 111.9338 111.1814 110.7465 120.7411 121.4351 117.7927 121.4327 119.3448 119.2174 121.7558 119.3506 118.8922 119.7916 121.5847 118.6218 119.3091 119.5466 121.1436 115.3451 124.7375 119.9167 111.419 105.1588 111.4168 109.6433 109.477 109.635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">7 7 7 5 5 5 8 8 8 5 5 5 18 18 17 17 17 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 6 6 6 5 5 5 19 19 19 20 20 20 2 2 2 11 11 11 21 21 21 2 2 2 8 8 8 21 21 21 6 6 24 24 25 25 9 9 14 14 9 9 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 5 5 7 7 7 5 5 5 8 8 8 17 17 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 6 10 8 11 21 2 6 10 7 22 23 15 16 35 36 37 9 19 20 9 19 20 9 19 20 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 3 22 23 3 22 23 3 22 23 1 29 30 1 29 30 1 29 30 13 14 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 4 16 4 16 4 15 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">24.3189 -93.9407 139.2692 -5.8625 114.8117 -124.5833 -34.0634 84.1565 -149.2247 30.3379 -90.0261 150.5213 -179.734 -0.046 -61.2419 -179.9534 61.3463 -60.3741 176.7226 61.0803 -174.9378 62.1589 -53.4834 62.5202 -60.3831 -176.0254 -61.5069 57.9623 178.414 50.9617 170.4309 -69.1174 174.6478 -65.883 54.5686 168.5512 46.9855 -69.307 -69.5896 168.8447 52.5522 46.9591 -74.6066 169.1009 -14.9458 105.1207 -131.3239 -136.3887 -16.3221 107.2333 100.387 -139.5465 -15.9911 66.9194 -51.5766 -176.0194 -176.1005 65.4034 -59.0394 -51.8525 -170.3485 65.2087 -95.4378 82.4894 24.9196 -157.1532 142.9393 -39.1334 177.6785 -3.1511 -0.3223 178.8481 -177.7493 2.6744 0.2369 -179.3394 0.0839 179.5692 -179.0876 0.3978 0.0855 -179.6147 179.6637 -0.0365 179.9533 0.2491 0.4527 -179.2514 179.9939 -0.3315 -0.3108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.211495"
                                 y3="2.693718"
                                 z3="-0.497374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.015594"
                                 y3="-0.171208"
                                 z3="-0.727726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.133404"
                                 y3="-1.731269"
                                 z3="0.960058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.83074"
                                 y3="1.271435"
                                 z3="0.624504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.463197"
                                 y3="-1.441326"
                                 z3="-0.298781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.961299"
                                 y3="-1.328163"
                                 z3="-0.01656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.546578"
                                 y3="0.544295"
                                 z3="0.401092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.80258"
                                 y3="-0.553333"
                                 z3="1.456205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.229873"
                                 y3="-0.564623"
                                 z3="-1.127905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.879268"
                                 y3="-2.485002"
                                 z3="-1.312045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.529748"
                                 y3="1.587364"
                                 z3="0.863464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.131224"
                                 y3="-0.118251"
                                 z3="-0.673213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.351843"
                                 y3="1.229691"
                                 z3="-0.328147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.186828"
                                 y3="-1.033275"
                                 z3="-0.584888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.60231"
                                 y3="1.656818"
                                 z3="0.100368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.45643"
                                 y3="-0.629763"
                                 z3="-0.155868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.648141"
                                 y3="0.713599"
                                 z3="0.18284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.984692"
                                 y3="0.405726"
                                 z3="0.735425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.529838"
                                 y3="-2.338481"
                                 z3="0.117188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.809341"
                                 y3="-0.821351"
                                 z3="0.9585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.47196"
                                 y3="1.01677"
                                 z3="0.00403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.37504"
                                 y3="-0.34987"
                                 z3="2.450327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.866612"
                                 y3="-0.8291"
                                 z3="1.547848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.848319"
                                 y3="0.31066"
                                 z3="-1.439595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.146224"
                                 y3="-1.19377"
                                 z3="-2.036271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.908475"
                                 y3="-2.30523"
                                 z3="-1.656068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.232138"
                                 y3="-2.476028"
                                 z3="-2.196638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.854211"
                                 y3="-3.48959"
                                 z3="-0.869423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.563975"
                                 y3="1.120333"
                                 z3="1.148074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.900775"
                                 y3="2.183763"
                                 z3="1.716226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.533177"
                                 y3="1.948304"
                                 z3="-0.403733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.02413"
                                 y3="-2.076769"
                                 z3="-0.852647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.793253"
                                 y3="2.693222"
                                 z3="0.367969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.261279"
                                 y3="-1.353061"
                                 z3="-0.094596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.799745"
                                 y3="-0.382514"
                                 z3="1.470511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.754723"
                                 y3="1.102465"
                                 z3="1.091487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.249631"
                                 y3="-0.002887"
                                 z3="-0.243838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H19ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.60099999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19ClO3/c1-14(17-10-13(9-15)18-14)8-7-11-3-5-12(16-2)6-4-11/h3-6,13H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,13,14,15,16,9,6,11,8,12,17,7,5,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:37ClOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s6;s5;s1s7;s9;s12;s12;s13;s14;s4s15s16;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.984533 0.000000 4.749161 2.301366 0.000000 7.271490 8.091644 8.518005 0.000000 4.147455 1.449943 1.455308 7.836648 0.000000 4.239068 2.462606 2.415433 6.380955 1.532368 0.000000 2.685090 1.438095 2.379359 8.411784 2.367747 3.219348 0.000000 4.109910 2.352641 1.442738 8.863166 2.379591 3.292761 1.543887 0.000000 3.865382 2.841683 3.761801 5.661435 2.538462 1.533970 3.816813 4.409307 0.000000 5.284766 2.390326 2.407312 8.792341 1.512970 2.587501 3.543555 3.499580 3.277355 0.000000 1.782466 2.420848 3.374471 7.371139 3.244720 3.425605 1.528308 2.560083 3.726396 4.630245 0.000000 4.371711 4.147514 4.843186 4.159533 3.848453 2.504742 4.845093 5.391302 1.502857 4.700390 4.321252 0.000000 3.856085 4.603986 5.526680 3.607216 4.657223 3.462706 4.999609 5.738568 2.522103 5.715706 4.076103 1.408791 0.000000 5.765707 5.275297 5.583809 3.710066 4.676654 3.212578 6.027672 6.345819 2.520902 5.319925 5.586731 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="226">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">0.74382 1.22406 0.97383 1.01177 1.08302 0.92196 1.80221 1.79561 1.79078 0.22749 0.22782 0.22810 0.91463 0.83364 0.77365 0.96004 0.79807 0.68324 1.13234 0.85934 0.94196 0.91971 1.26465 1.05193 1.12209 0.40165 0.23238 0.33811 1.13233 0.85936 0.94164 0.91051 1.23555 1.11491 1.08781 0.35696 0.34373 0.27991 1.13229 0.85938 0.94348 0.89149 0.98710 1.17544 1.28787 0.15466 0.37256 0.45800 1.17463 0.81375 0.77177 0.41248 0.88841 0.77693 0.77535 0.02012 -0.00549 -0.00509 1.17429 0.81408 0.72835 0.62529 0.85979 0.91832 0.89397 0.05908 0.21958 0.15950 1.17443 0.81403 0.74966 0.51722 0.90275 0.87307 0.78475 0.11110 0.04548 0.08400 1.17438 0.81414 0.74783 0.61802 0.92525 0.76181 0.92134 0.18136 0.08020 0.13536 1.17421 0.81414 0.71701 0.70306 0.88694 0.92462 0.88268 0.10426 0.24918 0.14096 1.17418 0.81423 0.72816 0.68876 0.93191 0.90495 0.90640 0.23392 0.18545 0.18453 1.17435 0.81405 0.73084 0.78898 0.94492 0.86073 0.83582 0.21574 0.15811 0.14467 1.17434 0.81396 0.75316 0.37989 0.90287 0.91126 0.79172 -0.14773 -0.27116 0.16582 1.17437 0.81398 0.75239 0.54723 0.92841 0.92304 0.77593 0.15553 0.11241 0.23286 1.17435 0.81398 0.74944 0.55152 0.91220 0.93231 0.78633 0.05144 0.19440 0.23568 1.17432 0.81406 0.74986 0.53501 0.91000 0.93096 0.80005 0.05316 0.17392 0.23500 1.17427 0.81410 0.74472 0.51755 0.93265 0.90727 0.82080 0.12120 0.08813 0.26423 1.17443 0.81401 0.77781 0.29846 0.80024 0.93852 0.81147 -0.05545 -0.05799 0.17566 1.17432 0.81428 0.75136 0.67851 0.78653 0.89623 0.97038 0.11760 0.16360 0.18824 0.51273 0.25290 0.51338 0.26572 0.51138 0.22167 0.51702 0.26619 0.51632 0.26043 0.50458 0.23733 0.51367 0.27313 0.50842 0.25131 0.51284 0.25774 0.50862 0.25896 0.50704 0.21209 0.50879 0.21387 0.51626 0.22985 0.52021 0.24620 0.51498 0.23037 0.52028 0.23706 0.51747 0.26226 0.51455 0.24260 0.51724 0.26122</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1785 -1.5827 1.8990</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4785</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.3553 -118.0297 -115.2740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0467 -4.2847 7.0862</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8644 -8.8101 -6.0543 -9.0467 -4.2847 7.0862</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">115.2797 -57.5213 21.8290 24.4787 -31.5572 43.0779 3.9554 -13.6203 -3.1201 -18.4783</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5562.6795 -1678.6928 -555.8892 -397.6632 -31.7671 -246.4932 -40.6469 -68.6389 -64.8894 -1465.0540 -1198.8526 -373.6241 22.0475 -5.0506 -100.0727</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="-3.345237"
                                 y3="3.14748"
                                 z3="-0.417659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.123363"
                                 y3="-0.113162"
                                 z3="-0.740687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.246742"
                                 y3="-1.830832"
                                 z3="0.857389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.988884"
                                 y3="1.1916"
                                 z3="0.660964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.497432"
                                 y3="-1.410034"
                                 z3="-0.351847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.005371"
                                 y3="-1.199551"
                                 z3="-0.009082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.745531"
                                 y3="0.488678"
                                 z3="0.457357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.593084"
                                 y3="-0.596848"
                                 z3="1.575647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.167726"
                                 y3="-0.636765"
                                 z3="-1.191029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.771621"
                                 y3="-2.425046"
                                 z3="-1.454528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.069348"
                                 y3="1.796455"
                                 z3="0.865135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.213917"
                                 y3="-0.183721"
                                 z3="-0.742013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.461896"
                                 y3="1.177739"
                                 z3="-0.415537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.27988"
                                 y3="-1.102694"
                                 z3="-0.593319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.720677"
                                 y3="1.603908"
                                 z3="0.047266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.553703"
                                 y3="-0.696806"
                                 z3="-0.131662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.772133"
                                 y3="0.664817"
                                 z3="0.193393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.108081"
                                 y3="0.262462"
                                 z3="0.823136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.586401"
                                 y3="-2.165574"
                                 z3="0.331389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.927184"
                                 y3="-0.50155"
                                 z3="0.846575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.80556"
                                 y3="0.673865"
                                 z3="0.20824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.797934"
                                 y3="-0.322897"
                                 z3="2.300258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.532245"
                                 y3="-0.787315"
                                 z3="2.117306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.722965"
                                 y3="0.211166"
                                 z3="-1.633371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.077428"
                                 y3="-1.412756"
                                 z3="-1.975038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.858662"
                                 y3="-2.57109"
                                 z3="-1.554687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.374079"
                                 y3="-2.060964"
                                 z3="-2.415822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.297704"
                                 y3="-3.392119"
                                 z3="-1.213694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.978333"
                                 y3="1.684317"
                                 z3="0.95565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.499982"
                                 y3="2.193164"
                                 z3="1.799235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.658778"
                                 y3="1.915497"
                                 z3="-0.539547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.119832"
                                 y3="-2.158105"
                                 z3="-0.848467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.916311"
                                 y3="2.652379"
                                 z3="0.29267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.354114"
                                 y3="-1.436875"
                                 z3="-0.036252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.873201"
                                 y3="-0.528805"
                                 z3="1.562176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.941601"
                                 y3="0.877859"
                                 z3="1.192594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.389129"
                                 y3="-0.204576"
                                 z3="-0.141338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H19ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.60099999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19ClO3/c1-14(17-10-13(9-15)18-14)8-7-11-3-5-12(16-2)6-4-11/h3-6,13H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,13,14,15,16,9,6,11,8,12,17,7,5,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:37ClOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s6;s5;s1s7;s9;s12;s12;s13;s14;s4s15s16;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.284107 0.000000 5.139945 2.349353 0.000000 8.628237 8.335201 8.774920 0.000000 4.636166 1.491598 1.483505 7.989945 0.000000 4.953643 2.490256 2.484558 6.488271 1.545328 0.000000 2.827563 1.478044 2.406023 8.765020 2.411985 3.252101 0.000000 4.249081 2.412467 1.469205 8.813930 2.361558 3.093683 1.565944 0.000000 5.001518 3.035252 3.886148 5.776108 2.594167 1.554148 4.096888 4.403313 0.000000 5.697120 2.445016 2.433884 8.819347 1.523594 2.590520 3.618508 3.633053 3.169803 0.000000 1.883333 2.495639 3.631630 8.083480 3.477025 3.741698 1.527673 2.550887 4.309034 4.826029 0.000000 5.655793 4.337854 5.016826 4.255612 3.928127 2.548399 5.146527 5.352521 1.521776 4.627713 4.985016 0.000000 5.195037 4.774593 5.730891 3.687641 4.730423 3.450235 5.324852 5.715487 2.559195 5.655283 4.749221 1.421849 0.000000 7.052431 5.495082 5.760060 3.765065 4.793275 3.338202 6.319966 6.281083 2.562250 5.292255 6.256708 1.415238 2.429214 0.000000 6.276471 6.141824 6.932808 2.385663 6.039188 4.663260 6.574478 6.858779 3.859645 6.975184 5.850673 2.467570 1.407244 2.816086 0.000000 7.902893 6.730139 6.964933 2.500815 6.097001 4.588348 7.418298 7.348569 3.869742 6.689284 7.146661 2.471920 2.823148 1.414389 2.453412 0.000000 7.562669 7.001830 7.478888 1.405918 6.626443 5.132389 7.524360 7.599267 4.374155 7.421834 6.966901 2.852976 2.443580 2.443323 1.417323 1.416824 0.000000 9.961332 9.370496 9.586228 1.463626 8.844924 7.309670 9.862994 9.768178 6.652160 9.552987 9.304843 5.157676 4.894802 4.304081 3.725045 2.890792 2.452574 0.000000 6.033306 3.434810 2.732424 6.516367 2.165570 1.106642 4.128078 3.612370 2.197795 2.834081 4.706121 2.884628 3.991385 3.193801 5.022597 4.417257 5.198748 7.138156 0.000000 4.556390 2.737416 2.673472 6.156385 2.174221 1.107008 3.012495 2.765439 2.178736 3.520918 3.141662 2.684947 3.181296 3.566501 4.287043 4.590580 4.885760 7.076668 1.774971 0.000000 2.939908 2.085583 3.020730 9.818561 3.159712 4.242446 1.104542 2.225895 5.018486 4.062629 2.169366 6.154066 6.318543 7.348613 7.585191 8.477709 8.577711 10.938689 5.087128 4.102544 0.000000 4.441861 3.065492 2.134752 8.100341 2.881983 3.052025 2.225506 1.110123 4.382418 4.303271 2.573888 5.036838 5.270067 5.896191 6.264473 6.811560 6.969954 9.046637 3.487518 2.375882 3.066045 0.000000 4.828834 3.256924 2.080586 9.833053 3.259594 4.138877 2.236628 1.100770 5.478756 4.305805 3.222401 6.446581 6.797533 7.338392 7.912515 8.393367 8.647129 10.770026 4.545193 3.833129 2.419562 1.804713 0.000000 4.120220 2.581469 4.091832 6.233013 2.723844 2.169836 3.685657 4.380442 1.105868 3.343440 3.776399 2.168402 2.681604 3.438752 4.077124 4.622709 4.873272 7.259494 3.086717 2.588398 4.502577 4.479304 5.438304 0.000000 5.822350 3.534160 4.271064 6.276838 2.913963 2.184381 4.794474 5.062896 1.106791 2.924781 5.226586 2.167590 3.392967 2.749943 4.584688 4.134699 4.882369 6.992614 2.478991 3.084458 5.610340 5.183349 6.081435 1.780611 0.000000 5.853074 2.691593 2.596255 9.866408 2.155881 3.522965 3.663783 3.710412 4.182925 1.101370 5.055097 5.664894 6.607550 6.384521 7.955159 7.776959 8.470886 10.631040 3.798607 4.317709 3.812383 4.586951 4.137524 4.192819 3.976954 0.000000 5.662481 2.676087 3.395352 8.617367 2.167700 2.899620 4.078814 4.422832 2.897664 1.102126 5.111532 4.381711 5.404169 5.089120 6.742005 6.497455 7.212061 9.372097 3.279315 3.894678 4.503009 5.044001 5.179683 2.915645 2.426741 1.790465 0.000000 6.670633 3.414236 2.761824 8.810175 2.170561 2.815771 4.466453 4.155956 3.482714 1.103552 5.642540 4.779935 5.971201 5.155639 7.192666 6.532570 7.435156 9.389455 2.611561 3.805052 4.984321 4.692357 4.782649 3.954692 3.070367 1.796372 1.795249 0.000000 2.428014 2.723891 3.738287 6.990831 3.399120 3.192813 2.191082 2.862784 3.643342 4.829610 1.100492 4.069653 3.737906 5.319690 4.786681 6.120083 5.889675 8.211536 4.141114 2.427926 3.094002 2.551201 3.739101 3.232515 4.668429 5.286390 5.054757 5.529760 0.000000 2.418529 3.451404 4.140501 8.623203 4.314545 4.582970 2.183164 2.800505 5.296613 5.696083 1.102437 5.859042 5.527797 7.070630 6.489470 7.863509 7.602515 9.848617 5.444458 3.845561 2.558138 2.659786 3.170172 4.839724 6.241929 5.837428 6.093602 6.458994 1.812727 0.000000 4.191035 4.296568 5.589230 4.551382 4.588687 3.571317 4.735775 5.372546 2.760720 5.607597 3.985753 2.180799 1.097572 3.426418 2.166302 3.920598 3.434295 5.855283 4.354783 3.206045 5.653301 5.002375 6.427346 2.451614 3.698634 6.447265 5.341430 6.112777 3.040297 4.779360 0.000000 7.629011 5.628899 5.640671 4.661584 4.703762 3.374950 6.566059 6.399317 2.768528 4.936080 6.745559 2.174904 3.427559 1.097546 3.913577 2.169145 3.432850 4.955757 2.952256 3.860265 7.556304 6.121020 7.411140 3.782990 2.579275 6.034210 4.760386 4.601175 5.900338 7.584601 4.338703 0.000000 6.321130 6.722626 7.642075 2.562241 6.799060 5.505271 7.006345 7.387539 4.746695 7.822118 6.073585 3.465859 2.188937 3.910319 1.094435 3.435603 2.166262 4.022499 5.956774 5.002653 7.971758 6.747983 8.404866 4.786804 5.534464 8.752006 7.585497 8.123487 5.033311 6.606772 2.516354 5.007727 0.000000 8.968935 7.626343 7.663342 2.792477 6.858864 5.364806 8.340004 8.152413 4.735053 7.332400 8.147068 3.453887 3.917269 2.173579 3.452746 1.094287 2.192840 2.588956 5.007480 5.435654 9.402905 7.606052 9.166631 5.571675 4.837152 8.428628 7.163828 7.032498 7.129207 8.844944 5.014700 2.484327 4.347122 0.000000 10.120001 9.295919 9.239338 2.134009 8.631776 7.087560 9.735292 9.466540 6.639623 9.350358 9.266169 5.209348 5.126720 4.229357 4.096563 2.877044 2.777191 1.107905 6.776453 6.837987 10.831228 8.704927 10.423450 7.366715 6.978771 10.420889 9.283837 9.092179 8.179998 9.763292 6.130421 4.749063 4.524907 2.384783 0.000000 10.656601 10.296757 10.547593 2.047967 9.834384 8.301447 10.719461 10.644298 7.649724 10.595430 10.058338 6.138080 5.718670 5.370635 4.433410 3.963720 3.330062 1.099986 8.165475 7.996267 11.790096 9.875591 11.630866 8.196105 8.034151 11.665697 10.413417 10.458857 8.959449 10.541570 6.599309 6.052476 4.490184 3.682818 1.804653 0.000000 10.299054 9.531793 9.823043 2.133936 8.970419 7.462312 10.175971 10.136394 6.654396 9.517053 9.720077 5.209997 5.124803 4.230464 4.094353 2.877850 2.777869 1.107845 7.261336 7.388681 11.234541 9.506709 11.167697 7.278797 6.829239 10.612029 9.241930 9.315119 8.647873 10.359030 6.122925 4.747968 4.517856 2.381363 1.809217 1.804512 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5764264 0.1634366 0.1393608</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= 217 217 217 218 218 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 56379 LenC2= 9776 LenP2D= 30933.</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= 226 RedAO= T EigKep= 7.39D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37.</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">-1229.19146893392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.28758021217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096111278253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.46980790289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182227690716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.47485812798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005050225087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49277647903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017918351052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49378492571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001008446684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49381736501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032439300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49382743214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010067134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49399941471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171982570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49399937880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49399977125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000392450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49399997611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49399998552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49399998601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49399998607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49399998604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1229.49399999</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.225370598005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.842191849736e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.910741246594e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.02385481e-02 -6.22665653e-01 7.47124190e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 8 8 8 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008768159 0.030300500 -0.025641934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003078945 0.000344878 -0.023102577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641546 -0.023734222 0.007083533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007680304 0.008107784 0.003656340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934939 -0.007910282 0.000880116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003010650 -0.003307429 0.001228886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006337715 0.008399329 0.004900252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009394456 -0.002901324 0.008709047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004216553 0.006029968 -0.011554191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429850 -0.008235256 -0.007639272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003411467 -0.014085383 0.028693794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006971777 -0.001450458 -0.007584867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006368158 0.004449995 0.000032986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285076 -0.004275654 -0.000333468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258973 -0.001455652 0.000373866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003597595 -0.003815856 0.000542551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002825103 0.013384911 0.002416165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002398708 0.013045726 0.003453002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179865 -0.000703955 -0.000992962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001493307 0.000193403 -0.002398477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003760660 0.001910064 0.009057210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002350096 0.008108575 0.003651214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002860026 0.006830195 0.002588750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004416444 -0.005259971 0.004278562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304985 -0.002304000 0.001141454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001764035 0.002564844 0.001560270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003989799 0.000475925 -0.003651839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003104638 -0.002336504 0.002694044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006383794 0.001360105 -0.000644205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935117 -0.000784778 -0.001374926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715927 0.001517805 -0.001341865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001294794 -0.004633930 -0.001959301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474240 0.003572101 0.001328326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005778602 -0.004160369 0.000530020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002068663 -0.008329866 0.004497278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006676976 -0.004949111 0.000697380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004713273 -0.005962107 -0.005775163</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030300500</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007413090</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">-1229.51287554875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51289750165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021952902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51289739530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51289766932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51289768495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51289768831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51289768861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51289768861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51289768859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1229.51289769</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">1.224419416846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.727988124578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.854120609461e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-100.687616 -18.790051 -18.778255 -18.772288 -10.007489 -9.974652 -9.964560 -9.963990 -9.961355 -9.950327 -9.907437 -9.905652 -9.904791 -9.903150 -9.902395 -9.900587 -9.898352 -9.889073 -9.166274 -6.992253 -6.978340 -6.978055 -0.989913 -0.965186 -0.903968 -0.778828 -0.775757 -0.738497 -0.708869 -0.679519 -0.673888 -0.654989 -0.628337 -0.614318 -0.579339 -0.558465 -0.550885 -0.521790 -0.509971 -0.477568 -0.466541 -0.443193 -0.438431 -0.430211 -0.419645 -0.411356 -0.407880 -0.403225 -0.393844 -0.391473 -0.374616 -0.373833 -0.367824 -0.362395 -0.355861 -0.341762 -0.339531 -0.329946 -0.322591 -0.321233 -0.307958 -0.301622 -0.294143 -0.281781 -0.276572 -0.268227 -0.254518 -0.251299 -0.225906 -0.224704 -0.218304 -0.186687 -0.037817 -0.031926 -0.023267 0.038533 0.044106 0.051804 0.067146 0.078532 0.089462 0.093751 0.095556 0.098654 0.105902 0.114955 0.120077 0.121722 0.136000 0.140962 0.146040 0.147479 0.151573 0.158428 0.163565 0.166342 0.168335 0.172795 0.181964 0.185981 0.190968 0.196713 0.201048 0.209963 0.211971 0.226458 0.230584 0.231827 0.237911 0.258586 0.263633 0.270786 0.287032 0.290763 0.297699 0.301023 0.303421 0.305922 0.311299 0.314342 0.325931 0.336538 0.340132 0.343010 0.351259 0.357398 0.363466 0.369816 0.383282 0.387197 0.388591 0.395112 0.404832 0.412807 0.418981 0.422355 0.427924 0.434226 0.441307 0.451579 0.465726 0.475879 0.483127 0.493106 0.518529 0.546438 0.566936 0.579256 0.598114 0.615007 0.618195 0.624263 0.638537 0.660557 0.682815 0.714580 0.727061 0.738507 0.761380 0.765009 0.786089 0.792245 0.813129 0.836524 0.858384 0.861063 0.868149 0.908168 0.911489 0.926578 0.928742 0.951449 0.956316 0.977782 0.981331 1.008700 1.021457 1.041821 1.044781 1.048962 1.056266 1.067577 1.088370 1.095565 1.098432 1.106365 1.123166 1.136862 1.141453 1.162492 1.179463 1.198832 1.230175 1.265840 1.282603 1.312060 1.318265 1.340228 1.376822 1.440321 1.499583 1.750183 1.784005 1.790899 5.904904 5.909359 5.927915 8.671943 22.305866 22.426854 22.489715 22.512542 22.537377 22.562219 22.578410 22.595382 22.625659 22.633837 22.670541 22.692415 22.717578 22.788438 41.548835 41.559730 41.565246 217.546534</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">137.017127 29.116561 29.116854 29.116819 15.961578 15.959317 15.957920 15.957003 15.957237 15.958383 15.955466 15.954727 15.954734 15.955003 15.956132 15.954547 15.956612 15.954677 21.398343 20.479469 20.497534 20.497963 2.244686 2.538441 2.750754 1.997281 1.684488 1.777946 1.700058 1.672577 1.738740 1.630270 1.584372 1.856928 1.605493 1.566746 1.452640 1.649783 1.551857 1.385566 1.247836 1.246757 1.332305 1.340759 1.291005 1.154443 1.245229 1.340435 1.225701 1.335157 1.284327 1.678915 1.329854 1.423920 1.254850 1.262675 1.353880 1.222849 1.337352 1.519797 1.593844 1.540379 1.851616 2.134637 1.959978 1.575007 2.341245 2.349834 1.553565 1.885744 2.260031 1.713150 1.369452 2.477410 1.643529 1.880916 1.851520 2.150458 1.179604 1.513788 1.227435 1.253764 1.285681 1.408459 1.393811 1.557967 1.174277 1.403128 1.657619 1.462183 1.329860 1.414417 1.279322 1.227453 1.385276 1.443133 1.189123 1.338721 1.632551 1.282788 1.590221 1.406264 1.579281 1.278427 1.527118 1.410346 1.413293 1.157990 1.578287 1.395403 1.254241 1.504242 1.796561 1.747019 1.643535 1.932230 1.521215 1.790899 1.652197 1.591039 1.659894 1.663931 1.873263 1.995276 1.768895 1.824619 1.789347 1.730966 1.664912 1.614811 2.064994 2.209834 2.149015 2.204550 1.960012 1.920756 1.687106 2.180478 2.149039 1.747516 2.108903 2.076543 1.969817 2.085537 1.753799 1.820194 1.969681 2.002965 2.516480 2.388298 3.104290 2.292429 2.911199 2.110185 1.798870 2.981201 3.166113 2.498010 2.611898 2.454252 2.766932 2.435080 2.866587 2.780203 2.781702 2.947912 2.874365 2.970232 2.925525 2.929382 2.866726 2.890595 2.946739 2.947276 2.944082 2.922342 2.961223 2.933473 2.526242 2.860795 2.921644 2.880518 2.759214 2.665724 2.973672 2.732354 2.699888 2.695080 2.793252 2.814038 2.635903 2.980965 2.829036 2.784342 2.761742 2.945937 2.858519 2.939051 2.878709 2.892325 2.989237 5.258465 5.370312 5.327366 16.521621 16.530459 16.560991 34.764418 57.408796 57.410569 57.414861 57.391104 57.407066 57.395736 57.408193 57.380119 57.403906 57.383043 57.399323 57.382419 57.397449 57.383053 105.841746 105.842431 105.845741 561.724483</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.224419416846D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7817.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 03:34:42 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.006279 -0.264151 -0.262724 -0.262269 0.377128 -0.452259 -0.056504 -0.359679 -0.597034 -0.752497 -0.668194 0.525859 -0.416153 -0.401658 -0.376330 -0.384916 0.322846 -0.541058 0.234368 0.220902 0.266950 0.216786 0.223249 0.258082 0.213203 0.240264 0.229422 0.232427 0.280870 0.277337 0.253889 0.233594 0.254658 0.242655 0.220264 0.242847 0.221545</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.97465 -9.96456 -9.96399 -9.96135 -9.95033 -9.90744 -9.90565 -9.90479 -9.90315 -9.90240 -9.90059 -9.89835 -9.88907 -9.16627 -6.99225 -6.97834 -6.97806 -0.98991 -0.96519 -0.90397 -0.77883 -0.77576 -0.73850 -0.70887 -0.67952 -0.67389 -0.65499 -0.62834 -0.61432 -0.57934 -0.55846 -0.55088 -0.52179 -0.50997 -0.47757 -0.46654 -0.44319 -0.43843 -0.43021 -0.41964 -0.41136 -0.40788 -0.40322 -0.39384 -0.39147 -0.37462 -0.37383 -0.36782 -0.36240 -0.35586 -0.34176 -0.33953 -0.32995 -0.32259 -0.32123 -0.30796 -0.30162 -0.29414 -0.28178 -0.27657 -0.26823 -0.25452 -0.25130 -0.22591 -0.22470 -0.21830 -0.18669</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.03782 -0.03193 -0.02327 0.03853 0.04411 0.05180 0.06715 0.07853 0.08946 0.09375 0.09556 0.09865 0.10590 0.11496 0.12008 0.12172 0.13600 0.14096 0.14604 0.14748 0.15157 0.15843 0.16357 0.16634 0.16834 0.17280 0.18196 0.18598 0.19097 0.19671 0.20105 0.20996 0.21197 0.22646 0.23058 0.23183 0.23791 0.25859 0.26363 0.27079 0.28703 0.29076 0.29770 0.30102 0.30342 0.30592 0.31130 0.31434 0.32593 0.33654 0.34013 0.34301 0.35126 0.35740 0.36347 0.36982 0.38328 0.38720 0.38859 0.39511 0.40483 0.41281 0.41898 0.42235 0.42792 0.43423 0.44131 0.45158 0.46573 0.47588 0.48313 0.49311 0.51853 0.54644 0.56694 0.57926 0.59811 0.61501 0.61819 0.62426 0.63854 0.66056 0.68281 0.71458 0.72706 0.73851 0.76138 0.76501 0.78609 0.79224 0.81313 0.83652 0.85838 0.86106 0.86815 0.90817 0.91149 0.92658 0.92874 0.95145 0.95632 0.97778 0.98133 1.00870 1.02146 1.04182 1.04478 1.04896 1.05627 1.06758 1.08837 1.09556 1.09843 1.10636 1.12317 1.13686 1.14145 1.16249 1.17946 1.19883 1.23018 1.26584 1.28260 1.31206 1.31827 1.34023 1.37682 1.44032 1.49958 1.75018 1.78400 1.79090 5.90490 5.90936 5.92792 8.67194 22.30587 22.42685 22.48971 22.51254 22.53738 22.56222 22.57841 22.59538 22.62566 22.63384 22.67054 22.69242 22.71758 22.78844 41.54884 41.55973 41.56525 217.54653</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="226">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="226">-100.68762 -18.79005 -18.77825 -18.77229 -10.00749 -9.97465 -9.96456 -9.96399 -9.96135 -9.95033 -9.90744 -9.90565 -9.90479 -9.90315 -9.90240 -9.90059 -9.89835 -9.88907 -9.16627 -6.99225 -6.97834 -6.97806 -0.98991 -0.96519 -0.90397 -0.77883 -0.77576 -0.73850 -0.70887 -0.67952 -0.67389 -0.65499 -0.62834 -0.61432 -0.57934 -0.55846 -0.55088 -0.52179 -0.50997 -0.47757 -0.46654 -0.44319 -0.43843 -0.43021 -0.41964 -0.41136 -0.40788 -0.40322 -0.39384 -0.39147 -0.37462 -0.37383 -0.36782 -0.36240 -0.35586 -0.34176 -0.33953 -0.32995 -0.32259 -0.32123 -0.30796 -0.30162 -0.29414 -0.28178 -0.27657 -0.26823 -0.25452 -0.25130 -0.22591 -0.22470 -0.21830 -0.18669 -0.03782 -0.03193 -0.02327 0.03853 0.04411 0.05180 0.06715 0.07853 0.08946 0.09375 0.09556 0.09865 0.10590 0.11496 0.12008 0.12172 0.13600 0.14096 0.14604 0.14748 0.15157 0.15843 0.16357 0.16634 0.16834 0.17280 0.18196 0.18598 0.19097 0.19671 0.20105 0.20996 0.21197 0.22646 0.23058 0.23183 0.23791 0.25859 0.26363 0.27079 0.28703 0.29076 0.29770 0.30102 0.30342 0.30592 0.31130 0.31434 0.32593 0.33654 0.34013 0.34301 0.35126 0.35740 0.36347 0.36982 0.38328 0.38720 0.38859 0.39511 0.40483 0.41281 0.41898 0.42235 0.42792 0.43423 0.44131 0.45158 0.46573 0.47588 0.48313 0.49311 0.51853 0.54644 0.56694 0.57926 0.59811 0.61501 0.61819 0.62426 0.63854 0.66056 0.68281 0.71458 0.72706 0.73851 0.76138 0.76501 0.78609 0.79224 0.81313 0.83652 0.85838 0.86106 0.86815 0.90817 0.91149 0.92658 0.92874 0.95145 0.95632 0.97778 0.98133 1.00870 1.02146 1.04182 1.04478 1.04896 1.05627 1.06758 1.08837 1.09556 1.09843 1.10636 1.12317 1.13686 1.14145 1.16249 1.17946 1.19883 1.23018 1.26584 1.28260 1.31206 1.31827 1.34023 1.37682 1.44032 1.49958 1.75018 1.78400 1.79090 5.90490 5.90936 5.92792 8.67194 22.30587 22.42685 22.48971 22.51254 22.53738 22.56222 22.57841 22.59538 22.62566 22.63384 22.67054 22.69242 22.71758 22.78844 41.54884 41.55973 41.56525 217.54653</array>
                        <matrix cols="226"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">0.74383 1.22404 0.97403 1.01223 1.08284 0.92669 1.80244 1.79185 1.79307 0.22786 0.22855 0.22843 0.91377 0.78047 0.79650 0.97514 0.77217 0.77231 1.13244 0.85927 0.94727 0.93699 1.23979 1.06054 1.09703 0.38236 0.27824 0.34480 1.13245 0.85926 0.94978 0.92783 1.25245 1.08264 1.06182 0.39279 0.33282 0.26648 1.13233 0.85936 0.94529 0.90160 0.98351 1.16182 1.28329 0.17608 0.36777 0.45723 1.17471 0.81374 0.76749 0.46058 0.85916 0.76119 0.78629 0.03477 0.00098 -0.00958 1.17431 0.81412 0.72862 0.61739 0.85264 0.92306 0.88505 0.04701 0.24100 0.13998 1.17447 0.81407 0.74871 0.51083 0.91687 0.86324 0.76308 0.14319 0.00009 0.06397 1.17441 0.81413 0.74537 0.63061 0.95714 0.74466 0.88713 0.21703 0.07256 0.12390 1.17424 0.81415 0.71815 0.71361 0.87254 0.92999 0.87814 0.09769 0.23874 0.14386 1.17419 0.81427 0.72731 0.70088 0.94035 0.89711 0.89704 0.23553 0.17475 0.18146 1.17445 0.81405 0.73304 0.79533 0.95637 0.80423 0.83179 0.23946 0.10167 0.17303 1.17439 0.81399 0.75196 0.40504 0.89237 0.90437 0.78710 -0.14415 -0.25864 0.16493 1.17440 0.81403 0.75169 0.55474 0.91308 0.91824 0.77730 0.16136 0.10006 0.23661 1.17439 0.81400 0.74916 0.56907 0.90135 0.92752 0.78173 0.06004 0.19266 0.23832 1.17435 0.81410 0.74931 0.54417 0.89768 0.93000 0.79849 0.05153 0.16389 0.23179 1.17432 0.81412 0.74553 0.52870 0.92203 0.90132 0.81304 0.11872 0.08008 0.26108 1.17448 0.81404 0.77571 0.32427 0.78996 0.93187 0.80465 -0.05087 -0.05754 0.17782 1.17435 0.81432 0.74811 0.68589 0.80002 0.87427 0.96068 0.12841 0.16049 0.19160 0.51184 0.25280 0.51558 0.27123 0.51487 0.23078 0.51462 0.28455 0.51456 0.24911 0.50983 0.24693 0.51413 0.26910 0.50700 0.24806 0.50857 0.25265 0.50801 0.27387 0.50920 0.21919 0.50869 0.22739 0.51552 0.24511 0.51645 0.25486 0.51173 0.23973 0.51596 0.24683 0.51181 0.26919 0.51314 0.24229 0.51173 0.26825</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.046195 -0.278710 -0.258322 -0.268287 0.350667 -0.423196 0.001472 -0.366947 -0.581111 -0.742897 -0.623432 0.508633 -0.401512 -0.408244 -0.355297 -0.358919 0.315604 -0.538124 0.235356 0.213188 0.254357 0.200826 0.236328 0.243237 0.216768 0.244944 0.238777 0.218117 0.271612 0.263918 0.239366 0.228695 0.248543 0.237210 0.218999 0.244561 0.220019</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.77464595e-01 -9.09947416e-01 9.15616656e-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">1.4678 -2.3129 2.3273</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5944</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.2819 -120.7767 -114.1071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5948 -6.1303 7.1050</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4400 -9.0548 -2.3852 -6.5948 -6.1303 7.1050</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">189.7842 -77.7191 23.9312 55.5552 -57.9245 61.7513 9.6675 -19.4070 -3.6043 -21.7240</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6385.8003 -1918.3369 -599.9004 -160.9850 -67.3071 30.4788 -49.6059 -89.7796 -74.7681 -1716.6657 -1318.4801 -410.7783 25.3775 -10.7566 -18.4638</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">-1229.5128977</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.079E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.527E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.5053659,-6.7320341,-1.7733318,-4.903059,-4.557724,5.2824066</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19Cl1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5774646 -0.9099474 0.9156167</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="-3.3452375"
                        y3="3.14747963"
                        z3="-0.41765867">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002211 0.000020184 -0.000026059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007475 0.000009299 -0.000055650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024341 0.000012619 -0.000070136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023079 -0.000006730 0.000028503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014862 -0.000051975 0.000058906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007581 0.000011526 0.000034357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007520 0.000018370 0.000111477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011686 0.000050467 -0.000034426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024771 0.000016379 -0.000062719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021215 0.000063360 0.000034232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022080 -0.000070144 0.000015202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016986 -0.000022651 0.000006029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024025 -0.000009942 0.000019728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005171 0.000027365 -0.000018829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000036668 -0.000000150 0.000006344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018975 0.000008816 0.000010017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000050453 -0.000041532 -0.000045710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004016 -0.000009530 -0.000018295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007461 0.000008298 -0.000006706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009547 -0.000009903 0.000007558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013943 -0.000004764 -0.000009697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016054 -0.000010477 -0.000003356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005528 -0.000022493 -0.000001451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017191 -0.000011093 -0.000002940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015133 -0.000013173 0.000034588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014030 0.000011552 0.000005590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005294 -0.000019635 0.000006425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006395 -0.000002626 0.000019105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008145 0.000018873 -0.000008991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002889 0.000009023 -0.000013796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011761 0.000003249 -0.000004838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001699 0.000006189 0.000003023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000011442 -0.000008756 -0.000010261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000019145 0.000005801 -0.000002068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003004 0.000012057 -0.000011214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002440 -0.000000198 -0.000005879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008368 0.000002346 0.000011935</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.12336298"
                        y3="-0.11316152"
                        z3="-0.74068694"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.24674213"
                        y3="-1.83083201"
                        z3="0.85738887"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.98888399"
                        y3="1.19159996"
                        z3="0.66096412"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.49743243"
                        y3="-1.41003371"
                        z3="-0.35184656"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.00537131"
                        y3="-1.19955087"
                        z3="-0.00908173"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.74553145"
                        y3="0.48867837"
                        z3="0.45735746"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.59308422"
                        y3="-0.59684799"
                        z3="1.57564729"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.16772632"
                        y3="-0.6367648"
                        z3="-1.1910287"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.77162138"
                        y3="-2.42504647"
                        z3="-1.45452819"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.06934831"
                        y3="1.79645487"
                        z3="0.86513486"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.21391661"
                        y3="-0.18372091"
                        z3="-0.74201341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.46189556"
                        y3="1.17773895"
                        z3="-0.415537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.27988007"
                        y3="-1.10269385"
                        z3="-0.5933188"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.72067692"
                        y3="1.6039075"
                        z3="0.04726561"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.55370339"
                        y3="-0.69680598"
                        z3="-0.1316622"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.77213348"
                        y3="0.66481704"
                        z3="0.19339252"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.10808118"
                        y3="0.26246166"
                        z3="0.82313568"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.58640132"
                        y3="-2.16557356"
                        z3="0.33138918"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9271843"
                        y3="-0.50155041"
                        z3="0.8465751"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.80555968"
                        y3="0.67386473"
                        z3="0.20823988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.79793433"
                        y3="-0.32289732"
                        z3="2.30025817"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.53224508"
                        y3="-0.78731496"
                        z3="2.11730583"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.72296517"
                        y3="0.21116554"
                        z3="-1.63337123"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.07742783"
                        y3="-1.41275562"
                        z3="-1.97503826"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85866154"
                        y3="-2.57109014"
                        z3="-1.55468729"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.37407939"
                        y3="-2.06096446"
                        z3="-2.41582248"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.29770413"
                        y3="-3.3921189"
                        z3="-1.21369387"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.97833252"
                        y3="1.68431661"
                        z3="0.95564992"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.49998197"
                        y3="2.19316437"
                        z3="1.79923542"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.65877763"
                        y3="1.91549669"
                        z3="-0.53954716"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.11983199"
                        y3="-2.15810476"
                        z3="-0.84846682"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.91631087"
                        y3="2.65237937"
                        z3="0.29266966"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.35411423"
                        y3="-1.4368753"
                        z3="-0.03625244"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.87320122"
                        y3="-0.52880516"
                        z3="1.56217637"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.94160126"
                        y3="0.87785866"
                        z3="1.19259375"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.38912884"
                        y3="-0.20457629"
                        z3="-0.14133793"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.60099999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19ClO3/c1-14(17-10-13(9-15)18-14)8-7-11-3-5-12(16-2)6-4-11/h3-6,13H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,13,14,15,16,9,6,11,8,12,17,7,5,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:37ClOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s6;s5;s1s7;s9;s12;s12;s13;s14;s4s15s16;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240149</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19ClO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.34524"
                        y3="3.14748"
                        z3="-0.41766"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.12336"
                        y3="-0.11316"
                        z3="-0.74069"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.24674"
                        y3="-1.83083"
                        z3="0.85739"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.98888"
                        y3="1.1916"
                        z3="0.66096"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.49743"
                        y3="-1.41003"
                        z3="-0.35185"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.00537"
                        y3="-1.19955"
                        z3="-0.00908"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.74553"
                        y3="0.48868"
                        z3="0.45736"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.59308"
                        y3="-0.59685"
                        z3="1.57565"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.16773"
                        y3="-0.63677"
                        z3="-1.19103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.77162"
                        y3="-2.42505"
                        z3="-1.45453"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.06935"
                        y3="1.79646"
                        z3="0.86514"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.21392"
                        y3="-0.18372"
                        z3="-0.74201"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4619"
                        y3="1.17774"
                        z3="-0.41554"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.27988"
                        y3="-1.10269"
                        z3="-0.59332"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.72068"
                        y3="1.60391"
                        z3="0.04727"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5537"
                        y3="-0.69681"
                        z3="-0.13166"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.77213"
                        y3="0.66482"
                        z3="0.19339"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.10808"
                        y3="0.26246"
                        z3="0.82314"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.5864"
                        y3="-2.16557"
                        z3="0.33139"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.92718"
                        y3="-0.50155"
                        z3="0.84658"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.80556"
                        y3="0.67387"
                        z3="0.20824"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.79793"
                        y3="-0.3229"
                        z3="2.30026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.53225"
                        y3="-0.78732"
                        z3="2.11731"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.72297"
                        y3="0.21117"
                        z3="-1.63337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.07743"
                        y3="-1.41276"
                        z3="-1.97504"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.85866"
                        y3="-2.57109"
                        z3="-1.55469"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.37408"
                        y3="-2.06096"
                        z3="-2.41582"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.2977"
                        y3="-3.39212"
                        z3="-1.21369"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.97833"
                        y3="1.68432"
                        z3="0.95565"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.49998"
                        y3="2.19316"
                        z3="1.79924"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.65878"
                        y3="1.9155"
                        z3="-0.53955"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.11983"
                        y3="-2.1581"
                        z3="-0.84847"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.91631"
                        y3="2.65238"
                        z3="0.29267"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.35411"
                        y3="-1.43688"
                        z3="-0.03625"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8732"
                        y3="-0.52881"
                        z3="1.56218"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.9416"
                        y3="0.87786"
                        z3="1.19259"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.38913"
                        y3="-0.20458"
                        z3="-0.14134"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C14H19ClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.60099999999989</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/C14H19ClO3/c1-14(17-10-13(9-15)18-14)8-7-11-3-5-12(16-2)6-4-11/h3-6,13H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,13,14,15,16,9,6,11,8,12,17,7,5,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:37ClOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s6;s5;s1s7;s9;s12;s12;s13;s14;s4s15s16;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/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-17669.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=000240149-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000240149</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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">0.000431 0.000081 0.183139 0.028115</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.736901e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1419.9352115477</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-3.345237"
                                 y3="3.14748"
                                 z3="-0.417659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.123363"
                                 y3="-0.113162"
                                 z3="-0.740687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.246742"
                                 y3="-1.830832"
                                 z3="0.857389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.988884"
                                 y3="1.1916"
                                 z3="0.660964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.497432"
                                 y3="-1.410034"
                                 z3="-0.351847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.005371"
                                 y3="-1.199551"
                                 z3="-0.009082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.745531"
                                 y3="0.488678"
                                 z3="0.457357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.593084"
                                 y3="-0.596848"
                                 z3="1.575647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.167726"
                                 y3="-0.636765"
                                 z3="-1.191029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.771621"
                                 y3="-2.425046"
                                 z3="-1.454528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.069348"
                                 y3="1.796455"
                                 z3="0.865135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.213917"
                                 y3="-0.183721"
                                 z3="-0.742013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.461896"
                                 y3="1.177739"
                                 z3="-0.415537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.27988"
                                 y3="-1.102694"
                                 z3="-0.593319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.720677"
                                 y3="1.603908"
                                 z3="0.047266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.553703"
                                 y3="-0.696806"
                                 z3="-0.131662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.772133"
                                 y3="0.664817"
                                 z3="0.193393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.108081"
                                 y3="0.262462"
                                 z3="0.823136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.586401"
                                 y3="-2.165574"
                                 z3="0.331389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.927184"
                                 y3="-0.50155"
                                 z3="0.846575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.80556"
                                 y3="0.673865"
                                 z3="0.20824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.797934"
                                 y3="-0.322897"
                                 z3="2.300258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.532245"
                                 y3="-0.787315"
                                 z3="2.117306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.722965"
                                 y3="0.211166"
                                 z3="-1.633371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.077428"
                                 y3="-1.412756"
                                 z3="-1.975038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.858662"
                                 y3="-2.57109"
                                 z3="-1.554687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.374079"
                                 y3="-2.060964"
                                 z3="-2.415822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.297704"
                                 y3="-3.392119"
                                 z3="-1.213694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.978333"
                                 y3="1.684317"
                                 z3="0.95565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.499982"
                                 y3="2.193164"
                                 z3="1.799235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.658778"
                                 y3="1.915497"
                                 z3="-0.539547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.119832"
                                 y3="-2.158105"
                                 z3="-0.848467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.916311"
                                 y3="2.652379"
                                 z3="0.29267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.354114"
                                 y3="-1.436875"
                                 z3="-0.036252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.873201"
                                 y3="-0.528805"
                                 z3="1.562176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.941601"
                                 y3="0.877859"
                                 z3="1.192594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.389129"
                                 y3="-0.204576"
                                 z3="-0.141338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H19ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.60099999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19ClO3/c1-14(17-10-13(9-15)18-14)8-7-11-3-5-12(16-2)6-4-11/h3-6,13H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,13,14,15,16,9,6,11,8,12,17,7,5,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:37ClOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s6;s5;s1s7;s9;s12;s12;s13;s14;s4s15s16;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.284107 0.000000 5.139945 2.349353 0.000000 8.628237 8.335201 8.774920 0.000000 4.636166 1.491598 1.483505 7.989944 0.000000 4.953644 2.490256 2.484559 6.488271 1.545327 0.000000 2.827564 1.478044 2.406022 8.765019 2.411985 3.252101 0.000000 4.249081 2.412466 1.469205 8.813930 2.361558 3.093683 1.565944 0.000000 5.001519 3.035253 3.886149 5.776108 2.594167 1.554148 4.096887 4.403313 0.000000 5.697120 2.445015 2.433884 8.819346 1.523593 2.590519 3.618507 3.633052 3.169803 0.000000 1.883333 2.495640 3.631630 8.083479 3.477025 3.741699 1.527674 2.550887 4.309035 4.826028 0.000000 5.655793 4.337854 5.016826 4.255611 3.928127 2.548399 5.146526 5.352521 1.521776 4.627713 4.985016 0.000000 5.195037 4.774594 5.730891 3.687640 4.730423 3.450235 5.324852 5.715487 2.559195 5.655283 4.749221 1.421849 0.000000 7.052431 5.495082 5.760060 3.765065 4.793274 3.338201 6.319965 6.281083 2.562249 5.292255 6.256708 1.415238 2.429214 0.000000 6.276471 6.141824 6.932808 2.385663 6.039189 4.663260 6.574478 6.858779 3.859645 6.975184 5.850673 2.467571 1.407244 2.816087 0.000000 7.902892 6.730138 6.964933 2.500815 6.097000 4.588348 7.418297 7.348569 3.869741 6.689283 7.146661 2.471919 2.823147 1.414389 2.453412 0.000000 7.562669 7.001830 7.478888 1.405918 6.626442 5.132388 7.524359 7.599266 4.374155 7.421834 6.966901 2.852976 2.443579 2.443324 1.417323 1.416824 0.000000 9.961331 9.370496 9.586228 1.463625 8.844924 7.309669 9.862993 9.768177 6.652159 9.552987 9.304843 5.157675 4.894801 4.304082 3.725045 2.890793 2.452574 0.000000 6.033307 3.434810 2.732424 6.516367 2.165570 1.106642 4.128078 3.612371 2.197795 2.834080 4.706122 2.884628 3.991386 3.193801 5.022597 4.417257 5.198747 7.138155 0.000000 4.556390 2.737416 2.673473 6.156384 2.174221 1.107008 3.012494 2.765439 2.178736 3.520917 3.141662 2.684947 3.181296 3.566501 4.287043 4.590580 4.885759 7.076667 1.774972 0.000000 2.939909 2.085584 3.020731 9.818561 3.159713 4.242447 1.104543 2.225896 5.018487 4.062629 2.169367 6.154067 6.318543 7.348613 7.585192 8.477709 8.577711 10.938689 5.087129 4.102545 0.000000 4.441861 3.065492 2.134752 8.100341 2.881984 3.052025 2.225506 1.110123 4.382419 4.303271 2.573887 5.036837 5.270067 5.896191 6.264473 6.811559 6.969953 9.046637 3.487518 2.375882 3.066046 0.000000 4.828835 3.256924 2.080586 9.833053 3.259595 4.138877 2.236629 1.100770 5.478756 4.305805 3.222401 6.446581 6.797533 7.338392 7.912515 8.393367 8.647128 10.770025 4.545193 3.833130 2.419562 1.804713 0.000000 4.120219 2.581469 4.091832 6.233012 2.723844 2.169836 3.685656 4.380441 1.105868 3.343440 3.776399 2.168402 2.681604 3.438752 4.077124 4.622708 4.873271 7.259494 3.086717 2.588398 4.502577 4.479303 5.438305 0.000000 5.822350 3.534160 4.271063 6.276838 2.913962 2.184380 4.794474 5.062895 1.106791 2.924780 5.226586 2.167591 3.392967 2.749943 4.584688 4.134699 4.882369 6.992614 2.478991 3.084458 5.610341 5.183348 6.081435 1.780611 0.000000 5.853074 2.691593 2.596255 9.866408 2.155881 3.522965 3.663782 3.710412 4.182926 1.101371 5.055097 5.664894 6.607550 6.384521 7.955160 7.776959 8.470886 10.631041 3.798607 4.317710 3.812383 4.586951 4.137523 4.192819 3.976954 0.000000 5.662481 2.676086 3.395351 8.617367 2.167699 2.899619 4.078813 4.422831 2.897664 1.102126 5.111532 4.381711 5.404169 5.089119 6.742005 6.497454 7.212060 9.372097 3.279315 3.894677 4.503009 5.044000 5.179683 2.915644 2.426741 1.790466 0.000000 6.670634 3.414236 2.761825 8.810175 2.170560 2.815771 4.466453 4.155956 3.482714 1.103553 5.642541 4.779935 5.971202 5.155638 7.192667 6.532570 7.435156 9.389455 2.611561 3.805052 4.984322 4.692357 4.782650 3.954693 3.070366 1.796373 1.795249 0.000000 2.428014 2.723891 3.738287 6.990831 3.399121 3.192813 2.191081 2.862784 3.643343 4.829610 1.100492 4.069654 3.737907 5.319691 4.786682 6.120083 5.889675 8.211536 4.141115 2.427926 3.094002 2.551201 3.739101 3.232515 4.668429 5.286390 5.054757 5.529761 0.000000 2.418529 3.451403 4.140501 8.623203 4.314545 4.582970 2.183164 2.800505 5.296613 5.696082 1.102437 5.859042 5.527797 7.070629 6.489470 7.863508 7.602515 9.848617 5.444458 3.845560 2.558138 2.659785 3.170172 4.839723 6.241929 5.837428 6.093601 6.458994 1.812726 0.000000 4.191035 4.296569 5.589231 4.551381 4.588687 3.571318 4.735775 5.372546 2.760721 5.607597 3.985753 2.180800 1.097572 3.426418 2.166302 3.920598 3.434295 5.855282 4.354784 3.206045 5.653302 5.002375 6.427346 2.451614 3.698635 6.447266 5.341430 6.112777 3.040298 4.779360 0.000000 7.629011 5.628899 5.640671 4.661584 4.703761 3.374950 6.566058 6.399317 2.768528 4.936079 6.745559 2.174904 3.427559 1.097546 3.913578 2.169145 3.432850 4.955757 2.952256 3.860265 7.556305 6.121020 7.411140 3.782990 2.579275 6.034210 4.760386 4.601174 5.900339 7.584601 4.338703 0.000000 6.321129 6.722626 7.642075 2.562240 6.799060 5.505271 7.006344 7.387539 4.746695 7.822117 6.073585 3.465859 2.188937 3.910319 1.094435 3.435603 2.166262 4.022498 5.956774 5.002653 7.971759 6.747983 8.404866 4.786803 5.534464 8.752006 7.585497 8.123487 5.033312 6.606772 2.516354 5.007727 0.000000 8.968935 7.626343 7.663342 2.792476 6.858863 5.364806 8.340003 8.152412 4.735053 7.332400 8.147068 3.453886 3.917268 2.173579 3.452746 1.094287 2.192840 2.588956 5.007479 5.435653 9.402905 7.606051 9.166631 5.571675 4.837152 8.428628 7.163827 7.032498 7.129207 8.844943 5.014700 2.484327 4.347122 0.000000 10.120001 9.295919 9.239338 2.134009 8.631775 7.087560 9.735292 9.466539 6.639623 9.350357 9.266169 5.209347 5.126720 4.229357 4.096563 2.877044 2.777191 1.107904 6.776452 6.837987 10.831228 8.704926 10.423450 7.366715 6.978771 10.420889 9.283836 9.092178 8.179998 9.763292 6.130421 4.749063 4.524906 2.384783 0.000000 10.656600 10.296757 10.547592 2.047967 9.834383 8.301447 10.719460 10.644298 7.649724 10.595429 10.058337 6.138080 5.718669 5.370635 4.433410 3.963720 3.330063 1.099986 8.165474 7.996266 11.790096 9.875590 11.630866 8.196105 8.034151 11.665697 10.413416 10.458857 8.959450 10.541570 6.599308 6.052476 4.490183 3.682818 1.804653 0.000000 10.299054 9.531793 9.823043 2.133936 8.970419 7.462312 10.175970 10.136394 6.654396 9.517053 9.720077 5.209997 5.124803 4.230465 4.094353 2.877851 2.777869 1.107846 7.261336 7.388681 11.234542 9.506709 11.167698 7.278797 6.829240 10.612029 9.241930 9.315119 8.647874 10.359030 6.122924 4.747968 4.517856 2.381363 1.809217 1.804513 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19ClO3</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="-3.04079"
                                 y3="2.934233"
                                 z3="-0.640209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.853287"
                                 y3="-0.344283"
                                 z3="-0.60098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.951874"
                                 y3="-1.871088"
                                 z3="1.181885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.300851"
                                 y3="1.021483"
                                 z3="0.457465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.228674"
                                 y3="-1.596223"
                                 z3="-0.083903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.727091"
                                 y3="-1.364834"
                                 z3="0.198484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.441353"
                                 y3="0.394397"
                                 z3="0.536185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.27069"
                                 y3="-0.560877"
                                 z3="1.76521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.086229"
                                 y3="-0.946781"
                                 z3="-1.058147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.537718"
                                 y3="-2.725137"
                                 z3="-1.05929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.744897"
                                 y3="1.7322"
                                 z3="0.779125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.481973"
                                 y3="-0.461297"
                                 z3="-0.694822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.748832"
                                 y3="0.925375"
                                 z3="-0.528749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.543727"
                                 y3="-1.369321"
                                 z3="-0.468839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.02187"
                                 y3="1.38702"
                                 z3="-0.145873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.83161"
                                 y3="-0.928119"
                                 z3="-0.085177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.068896"
                                 y3="0.458874"
                                 z3="0.08015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.416065"
                                 y3="0.104291"
                                 z3="0.696744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.307856"
                                 y3="-2.291196"
                                 z3="0.635237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.622541"
                                 y3="-0.57643"
                                 z3="0.968519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.505565"
                                 y3="0.561987"
                                 z3="0.292503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.456027"
                                 y3="-0.216219"
                                 z3="2.435963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.197974"
                                 y3="-0.679458"
                                 z3="2.346397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.472656"
                                 y3="-0.147685"
                                 z3="-1.579718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.151211"
                                 y3="-1.806488"
                                 z3="-1.752169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.628016"
                                 y3="-2.869737"
                                 z3="-1.117261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.160628"
                                 y3="-2.475118"
                                 z3="-2.064265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.065976"
                                 y3="-3.664274"
                                 z3="-0.722674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.652957"
                                 y3="1.619131"
                                 z3="0.856346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.149549"
                                 y3="2.235474"
                                 z3="1.672623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.948964"
                                 y3="1.653257"
                                 z3="-0.715997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.368983"
                                 y3="-2.444854"
                                 z3="-0.600373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.231897"
                                 y3="2.454184"
                                 z3="-0.024065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.628061"
                                 y3="-1.661466"
                                 z3="0.073979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.192733"
                                 y3="-0.596812"
                                 z3="1.525013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.263257"
                                 y3="0.748115"
                                 z3="0.975537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.669873"
                                 y3="-0.47065"
                                 z3="-0.215586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H19ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.60099999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19ClO3/c1-14(17-10-13(9-15)18-14)8-7-11-3-5-12(16-2)6-4-11/h3-6,13H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,18,13,14,15,16,9,6,11,8,12,17,7,5,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:37ClOOOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s6;s5;s1s7;s9;s12;s12;s13;s14;s4s15s16;s4;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5764264 0.1634366 0.1393608</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= 11325 NPrTT= 56379 LenC2= 9776 LenP2D= 30933.</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= 226 RedAO= T EigKep= 7.39D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37.</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">-1229.22982101337</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.31542998575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085608972375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.48739374451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171963758761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.49349408062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006100336113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51152091624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018026835624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51271415455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001193238306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51275798325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043828699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51276962279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011639539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51288076693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111144146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51288070205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51288102989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51288117851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51288118746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51288118768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51288118778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1229.51288118777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1229.51288119</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.224419499010e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.727988455468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.854120863723e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335023094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174940 IEndB=      174940 NGot=   939524096 MDV=   610349431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349431 LenY=   610297914</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523496 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=334859074.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.78D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 7.97D+01 1.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.27D-01 6.36D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.20D-04 1.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.14D-08 1.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 7.17D-13 7.50D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.02D-16 1.71D-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 520 with 114 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 168.23 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">211.700 2.694 170.649 11.489 0.730 122.349</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">318.509 1.838 318.684 32.092 -4.060 209.694</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">PT2661.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 03:46:02 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-100.68760 -18.79005 -18.77824 -18.77231 -10.00750 -9.97465 -9.96456 -9.96398 -9.96135 -9.95033 -9.90743 -9.90564 -9.90478 -9.90314 -9.90240 -9.90058 -9.89835 -9.88908 -9.16626 -6.99224 -6.97833 -6.97804 -0.98991 -0.96519 -0.90397 -0.77882 -0.77575 -0.73850 -0.70887 -0.67952 -0.67389 -0.65499 -0.62834 -0.61432 -0.57934 -0.55846 -0.55088 -0.52179 -0.50997 -0.47757 -0.46654 -0.44319 -0.43843 -0.43021 -0.41964 -0.41136 -0.40788 -0.40322 -0.39384 -0.39147 -0.37461 -0.37383 -0.36783 -0.36239 -0.35586 -0.34176 -0.33953 -0.32994 -0.32259 -0.32123 -0.30796 -0.30162 -0.29414 -0.28179 -0.27657 -0.26823 -0.25452 -0.25128 -0.22590 -0.22470 -0.21831 -0.18669</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.03781 -0.03191 -0.02327 0.03853 0.04411 0.05180 0.06715 0.07853 0.08946 0.09375 0.09556 0.09866 0.10590 0.11495 0.12008 0.12172 0.13600 0.14096 0.14604 0.14748 0.15158 0.15843 0.16357 0.16634 0.16833 0.17280 0.18197 0.18598 0.19097 0.19672 0.20105 0.20997 0.21198 0.22646 0.23059 0.23183 0.23791 0.25857 0.26363 0.27081 0.28703 0.29076 0.29771 0.30101 0.30346 0.30593 0.31131 0.31435 0.32594 0.33654 0.34013 0.34301 0.35127 0.35740 0.36347 0.36978 0.38331 0.38721 0.38860 0.39511 0.40480 0.41282 0.41900 0.42235 0.42793 0.43423 0.44132 0.45156 0.46575 0.47587 0.48312 0.49311 0.51850 0.54644 0.56693 0.57925 0.59811 0.61502 0.61820 0.62426 0.63854 0.66058 0.68284 0.71459 0.72713 0.73849 0.76140 0.76501 0.78609 0.79224 0.81312 0.83651 0.85839 0.86106 0.86813 0.90817 0.91149 0.92660 0.92875 0.95145 0.95631 0.97778 0.98133 1.00870 1.02146 1.04183 1.04478 1.04896 1.05627 1.06759 1.08838 1.09556 1.09843 1.10637 1.12316 1.13687 1.14147 1.16250 1.17947 1.19881 1.23017 1.26583 1.28262 1.31206 1.31827 1.34023 1.37681 1.44032 1.49958 1.75017 1.78400 1.79089 5.90494 5.90943 5.92791 8.67195 22.30587 22.42686 22.48971 22.51253 22.53738 22.56222 22.57842 22.59539 22.62566 22.63384 22.67054 22.69241 22.71759 22.78845 41.54884 41.55973 41.56523 217.54655</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.046216 -0.278643 -0.258312 -0.268305 0.350584 -0.423326 0.001455 -0.366974 -0.580981 -0.742870 -0.623418 0.508501 -0.401374 -0.408256 -0.355369 -0.358932 0.315742 -0.538121 0.235357 0.213225 0.254372 0.200823 0.236329 0.243223 0.216737 0.244960 0.238795 0.218127 0.271610 0.263904 0.239341 0.228694 0.248575 0.237183 0.218983 0.244562 0.220014</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.046216 -0.278643 -0.258312 -0.268305 0.350584 0.025256 0.255827 0.070178 -0.121021 -0.040988 -0.087903 0.508501 -0.162032 -0.179563 -0.106794 -0.121749 0.315742 0.145438</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.92273090e-01 -8.08177836e-01 9.98167468e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11699932e+02 2.69368347e+00 1.70648729e+02 1.14888832e+01 7.29855270e-01 1.22348914e+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">-8.4385 -5.2692 -0.0017 0.0008 0.0010 3.5435 7.0746 18.7706 34.2210</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 8 8 8 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 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="37">34.96885 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">270.10227</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99997 0.00821 -7.5E-4 -0.00818 0.99946 0.0319 0.00101 -0.0319 0.99949</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02766 0.00784 0.00669</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.57643 0.16344 0.13936</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">794521.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="104">26.90 49.20 61.92 113.52 121.81 152.85 186.03 233.59 247.85 286.38 304.29 321.93 350.55 396.54 456.03 462.49 493.84 515.90 588.91 595.32 615.74 634.20 705.01 743.82 787.01 896.24 911.11 936.95 990.26 1022.08 1045.18 1067.65 1110.84 1135.00 1165.80 1184.22 1195.53 1216.13 1278.32 1334.78 1353.17 1387.20 1396.82 1417.12 1423.51 1439.82 1443.09 1477.95 1500.00 1548.07 1570.51 1592.97 1599.35 1623.58 1662.83 1676.80 1694.04 1715.87 1729.20 1750.68 1769.00 1786.30 1794.79 1835.63 1866.66 1871.79 1885.21 1905.22 1930.50 1947.92 1987.70 2001.25 2037.37 2055.56 2066.01 2090.01 2106.45 2110.00 2114.92 2120.42 2136.33 2139.51 2160.84 2279.48 2335.81 4253.40 4263.41 4300.56 4311.20 4329.21 4366.77 4373.12 4377.25 4377.41 4409.17 4450.88 4474.32 4482.16 4486.46 4490.92 4493.47 4501.27 4544.95 4552.76</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.302617</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.320303</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.321247</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.255192</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1229.210264</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1229.192578</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1229.191634</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1229.257689</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">200.993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">67.972</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">139.025</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.680</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.459</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">199.216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">62.010</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">61.887</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.768</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.570</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.114</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.918</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.780</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.337</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.956</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.522</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.411</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.142</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.031</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.929</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.561</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.326</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.303</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.589</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.197</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.558</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.128</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.450</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.929</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.913</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.409</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.865</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.381</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.824</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.272</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.684</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.212</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.617</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.146</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.550</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.651768e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.814093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.228805</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.692993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.411187</scalar>
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                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.174481e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.241748</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.977325</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.757446e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.879352</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.840293</scalar>
                     </list>
                  </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">1.5054 -2.0542 2.5371</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5948</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.8265 -118.2063 -115.2630</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1257 -4.8150 7.3302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2721 -7.1077 -4.1644 -8.1257 -4.8150 7.3302</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.0899 -14.7860 11.6775 19.1025 -38.9550 55.4885 -21.1950 6.8141 -8.1147 -23.3834</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6222.5388 -1890.6946 -574.5991 -215.7131 67.7926 27.8841 25.8076 1.7371 -3.9055 -1665.1660 -1327.2096 -415.1040 44.4276 19.4364 -21.1169</array>
                  </list>
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</module>
