<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029356</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-4.2245"
                        y3="-2.3749"
                        z3="-0.0750"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.2400"
                        y3="0.3143"
                        z3="-0.9549"/>
                  <atom elementType="C" id="a3" x3="2.4987" y3="0.1245" z3="0.6979"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.5591"
                        y3="-0.0585"
                        z3="-0.3900"/>
                  <atom elementType="C" id="a5" x3="1.0901" y3="0.1705" z3="0.0973"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.9685"
                        y3="-0.0710"
                        z3="0.2042"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0036"
                        y3="0.3838"
                        z3="1.1500"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.0299"
                        y3="-0.2198"
                        z3="-0.8854"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4032"
                        y3="0.3569"
                        z3="0.5891"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.4306"
                        y3="-0.2661"
                        z3="-0.2960"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0875"
                        y3="-0.8473"
                        z3="0.5230"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9824"
                        y3="1.5374"
                        z3="0.1486"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3821"
                        y3="-0.8716"
                        z3="0.0040"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2768"
                        y3="1.5131"
                        z3="-0.3703"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9768"
                        y3="0.3087"
                        z3="-0.4424"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.5634"
                        y3="-0.6982"
                        z3="1.4200"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.6903"
                        y3="1.0542"
                        z3="1.2470"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.3771"
                        y3="-0.9969"
                        z3="-0.9278"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.4777"
                        y3="0.7548"
                        z3="-1.1216"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0365"
                        y3="0.9745"
                        z3="-0.6479"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8996"
                        y3="-0.7660"
                        z3="-0.4426"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.1428"
                        y3="0.8582"
                        z3="0.7603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.0562"
                        y3="-0.8973"
                        z3="0.9203"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.1631"
                        y3="1.3396"
                        z3="1.6642"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0840"
                        y3="-0.3833"
                        z3="1.9309"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.9620"
                        y3="0.6184"
                        z3="-1.5887"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.8511"
                        y3="-1.1381"
                        z3="-1.4567"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.5414"
                        y3="-1.1147"
                        z3="0.3866"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.6538"
                        y3="0.6518"
                        z3="0.2572"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.1738"
                        y3="-0.3718"
                        z3="-1.0926"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.6180"
                        y3="-1.7643"
                        z3="0.8704"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.4445"
                        y3="2.4797"
                        z3="0.1990"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.7336"
                        y3="2.4360"
                        z3="-0.7171"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.5814"
                        y3="-0.5965"
                        z3="-0.9338"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 Cl 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.59149999999994</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/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,4,3,5,7,12,14,11,9,13,15,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s1s11;s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s2;/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-16839.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=000029356.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000029356</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 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="34">34.9688527 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 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="34">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">13 15 34 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 12 28 29 30 13 31 14 32 15 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.725 1.3632 0.9729 1.5302 1.532 1.0966 1.0966 1.5296 1.0968 1.097 1.5329 1.0975 1.0976 1.5284 1.0968 1.0969 1.508 1.0981 1.0981 1.5204 1.0963 1.0962 1.3866 1.3868 1.0947 1.0947 1.0946 1.395 1.0872 1.3947 1.0862 1.395 1.3949 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">15 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 11 8 8 8 28 28 29 9 9 13 9 9 14 1 1 11 12 12 15 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">34 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 12 12 28 29 30 29 30 30 13 31 31 14 32 32 11 15 15 15 33 33 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.2498 111.2256 109.7284 109.652 109.5689 109.3595 107.2185 111.3047 109.6298 109.5161 109.6571 109.4824 107.1579 113.0144 109.4559 109.0741 109.238 109.4312 106.413 111.3303 109.6613 109.4768 109.4857 109.6664 107.1256 113.845 109.5351 109.5254 109.3047 109.0299 105.2441 111.4933 109.8712 109.8667 109.2112 109.0749 107.2211 119.4216 119.3794 121.1991 111.0138 110.9905 110.2643 108.3155 108.0727 108.0776 119.3968 120.2742 120.3289 119.4038 121.1262 119.4699 119.0398 120.9635 119.9967 119.9995 119.6101 120.3904 121.2522 118.7436 120.0041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">34 34 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 12 12 7 7 11 11 9 9 31 31 9 9 32 32 1 1 11 11 12 12 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">15 15 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">13 14 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 1 15 1 15 15 33 15 33 2 14 2 14 2 13 2 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">0.0402 179.9723 178.6358 -59.8683 57.436 -59.9647 61.5312 178.8355 57.5508 179.0467 -63.649 -178.7407 -56.7544 59.3 59.7667 -178.247 -62.1926 -57.4844 64.5019 -179.4437 -178.6244 -57.3062 59.9544 59.8956 -178.7862 -61.5256 -57.4049 63.9133 -178.8261 -176.8404 60.4526 -54.4979 61.0511 -61.6559 -176.6064 -55.0818 -177.7888 67.2607 -178.639 60.1391 -57.592 59.9403 -61.2816 -179.0127 -57.3284 -178.5504 63.7185 89.9954 -89.9985 -147.1715 32.8346 -32.6193 147.3868 60.3137 -60.2136 -179.9455 -178.0808 61.3919 -58.34 -61.1941 178.2786 58.5467 -179.9966 -0.1441 -0.0029 179.8497 179.9975 0.1238 0.0037 -179.87 179.9556 -0.0115 0.1031 -179.8639 0.0098 -179.955 179.8857 -0.0792 -0.0101 -179.9414 179.9563 0.025 -179.9572 -0.0241 0.0074 179.9404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 43149 LenC2= 7291 LenP2D= 23330.</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= 196 RedAO= T EigKep= 5.33D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 6 out of a maximum of 191</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="96">0.00304 0.00333 0.00350 0.00372 0.00382 0.00476 0.00564 0.01603 0.02155 0.02157 0.02158 0.02161 0.02172 0.02178 0.02200 0.02216 0.02232 0.03458 0.03469 0.03480 0.03484 0.03548 0.04089 0.04752 0.04803 0.04812 0.04825 0.04872 0.05461 0.05543 0.05615 0.08363 0.08406 0.08449 0.08452 0.08473 0.09258 0.12243 0.12254 0.12280 0.12287 0.12303 0.12843 0.14859 0.15708 0.16000 0.16003 0.16010 0.16047 0.16202 0.18558 0.21750 0.21904 0.21907 0.21925 0.21941 0.22502 0.23036 0.24029 0.24531 0.25027 0.26265 0.27231 0.29237 0.29301 0.29430 0.29531 0.29823 0.30744 0.32041 0.33853 0.33895 0.33952 0.33954 0.34023 0.34029 0.34037 0.34052 0.34069 0.34087 0.34104 0.34201 0.34275 0.34284 0.34983 0.35196 0.35248 0.36048 0.42461 0.43389 0.45970 0.46819 0.47691 0.49923 0.50959 0.53335</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.78796972D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00203176 0.00000164 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.47786 2.63828 1.87887 2.92039 2.91876 2.09824 2.09840 2.92047 2.09782 2.09787 2.93784 2.09537 2.09551 2.92127 2.09816 2.09810 2.87412 2.09368 2.09333 2.91767 2.09623 2.09618 2.68052 2.68424 2.09094 2.09099 2.08926 2.65209 2.06902 2.66180 2.07164 2.67469 2.67269 2.06721 1.91886 1.97246 1.90809 1.90796 1.90954 1.90823 1.85379 1.97909 1.90720 1.90643 1.90692 1.90656 1.85345 1.97122 1.91389 1.91447 1.90262 1.90383 1.85408 1.97610 1.90863 1.90922 1.90617 1.90585 1.85387 1.96623 1.89423 1.89630 1.91758 1.92423 1.86206 1.97262 1.90468 1.90469 1.91185 1.91218 1.85404 2.10570 2.11569 2.06104 1.93760 1.93691 1.94665 1.87768 1.88100 1.88119 2.09013 2.10112 2.09193 2.12419 2.08109 2.07790 2.09646 2.05025 2.13647 2.09763 2.12591 2.05963 2.15930 2.06697 2.05691 0.00131 -3.13617 3.13590 -1.01555 1.00519 -1.01606 1.11568 3.13642 1.00644 3.13817 -1.12427 -3.14004 -1.01435 1.01548 1.01272 3.13841 -1.11494 -1.01074 1.11495 -3.13840 -3.14141 -1.01164 1.01197 1.00988 3.13966 -1.11993 -1.01078 1.11900 -3.14058 3.12620 0.99874 -1.01964 0.99418 -1.13328 3.13153 -1.02335 3.13237 1.11400 3.13906 1.00722 -1.01186 1.00791 -1.12393 3.14018 -1.01244 3.13891 1.11983 1.56405 -1.53487 -2.60494 0.57933 -0.55752 2.62674 1.04604 -1.04130 -3.13911 -3.10933 1.08651 -1.01129 -1.08203 3.11381 1.01601 -3.09770 0.04665 0.00253 -3.13631 3.09793 -0.04747 -0.00205 3.13573 -3.13769 -0.00137 0.00117 3.13749 0.00033 3.13712 -3.13746 -0.00068 -0.00144 3.13607 -3.13789 -0.00038 3.13863 0.00090 0.00166 -3.13607</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">-0.00006 -0.00010 -0.00003 0.00004 0.00003 0.00001 0.00000 0.00004 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00008 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="181">-0.00009 -0.00036 -0.00012 0.00005 0.00003 -0.00005 -0.00002 0.00006 -0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00014 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00018 -0.00007 0.00013 -0.00005 0.00003 0.00001 0.00001 0.00034 -0.00006 -0.00001 -0.00002 -0.00002 0.00000 0.00013 -0.00007 -0.00002 -0.00001 0.00000 -0.00001 0.00013 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00004 0.00012 0.00013 0.00005 0.00008 -0.00001 -0.00005 -0.00021 -0.00002 0.00001 0.00002 -0.00004 -0.00006 0.00010 0.00000 -0.00014 0.00015 0.00004 0.00005 -0.00003 0.00004 -0.00006 -0.00005 -0.00013 -0.00001 0.00014 -0.00008 0.00012 -0.00004 -0.00020 0.00014 0.00007 0.00005 -0.00027 0.00023 -0.00006 0.00011 -0.00005 0.00015 0.00010 -0.00051 -0.00057 -0.00043 -0.00057 -0.00064 -0.00050 -0.00044 -0.00051 -0.00037 -0.00015 -0.00015 -0.00016 -0.00008 -0.00009 -0.00010 -0.00022 -0.00023 -0.00024 -0.00002 -0.00006 0.00004 0.00006 0.00001 0.00012 -0.00009 -0.00014 -0.00003 0.00025 0.00015 0.00033 0.00028 0.00018 0.00036 0.00027 0.00017 0.00035 -0.00037 -0.00031 -0.00045 -0.00032 -0.00025 -0.00039 -0.00043 -0.00037 -0.00051 0.00097 0.00066 0.00110 0.00080 0.00081 0.00050 -0.00028 -0.00039 -0.00034 -0.00032 -0.00042 -0.00037 -0.00025 -0.00036 -0.00031 -0.00035 -0.00042 -0.00006 -0.00013 0.00037 0.00041 0.00007 0.00012 0.00001 0.00000 0.00008 0.00007 -0.00003 0.00001 -0.00008 -0.00004 -0.00002 0.00003 -0.00001 0.00004 0.00002 -0.00003 -0.00002 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00007 -0.00011 -0.00001 0.00010 0.00007 0.00003 0.00000 0.00009 0.00002 0.00001 -0.00013 0.00003 0.00000 0.00004 0.00002 0.00003 0.00005 0.00003 0.00000 0.00008 0.00002 0.00001 -0.00001 0.00007 0.00002 0.00001 0.00004 -0.00009 0.00005 -0.00005 0.00003 0.00011 -0.00004 0.00000 -0.00009 0.00007 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00006 0.00002 -0.00002 0.00007 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00005 0.00005 0.00000 -0.00010 -0.00008 0.00008 0.00002 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00011 0.00002 -0.00013 -0.00006 -0.00003 0.00006 -0.00001 0.00002 0.00003 0.00005 0.00007 -0.00012 0.00010 0.00001 -0.00012 0.00004 -0.00010 0.00006 0.00001 0.00001 -0.00002 0.00008 0.00001 -0.00010 0.00011 0.00014 -0.00079 -0.00078 -0.00079 -0.00079 -0.00079 -0.00079 -0.00083 -0.00083 -0.00083 -0.00045 -0.00040 -0.00046 -0.00044 -0.00039 -0.00045 -0.00040 -0.00036 -0.00041 -0.00057 -0.00055 -0.00058 -0.00056 -0.00054 -0.00056 -0.00055 -0.00053 -0.00055 -0.00005 0.00001 -0.00011 -0.00003 0.00002 -0.00010 -0.00005 0.00001 -0.00011 -0.00038 -0.00039 -0.00036 -0.00039 -0.00040 -0.00037 -0.00037 -0.00038 -0.00035 0.00236 0.00244 0.00239 0.00247 0.00238 0.00246 -0.00072 -0.00064 -0.00069 -0.00070 -0.00062 -0.00068 -0.00069 -0.00061 -0.00067 0.00011 -0.00002 0.00003 -0.00010 -0.00006 -0.00009 0.00001 -0.00002 -0.00001 -0.00009 0.00012 0.00004 0.00000 -0.00006 0.00003 -0.00003 0.00003 0.00001 0.00011 0.00009 -0.00006 -0.00004 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">-0.00002 -0.00048 -0.00013 0.00016 0.00010 -0.00002 -0.00002 0.00015 -0.00003 -0.00002 -0.00016 0.00003 0.00000 0.00008 -0.00002 -0.00001 0.00019 0.00006 0.00004 0.00012 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00000 0.00005 0.00009 -0.00002 0.00008 -0.00002 0.00014 -0.00002 0.00002 0.00025 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00011 -0.00005 -0.00004 0.00000 0.00000 -0.00003 0.00013 0.00004 -0.00009 -0.00001 0.00006 0.00001 -0.00001 0.00006 -0.00006 -0.00004 -0.00002 -0.00006 0.00011 0.00018 0.00009 0.00008 -0.00011 -0.00012 -0.00013 0.00000 0.00001 -0.00003 -0.00005 -0.00003 0.00010 0.00011 -0.00012 0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00004 -0.00003 -0.00008 0.00006 0.00002 0.00002 0.00014 -0.00016 -0.00017 0.00004 0.00013 0.00006 -0.00027 0.00021 0.00003 0.00012 -0.00015 0.00027 0.00024 -0.00129 -0.00135 -0.00122 -0.00137 -0.00143 -0.00129 -0.00127 -0.00134 -0.00120 -0.00060 -0.00056 -0.00063 -0.00052 -0.00048 -0.00055 -0.00063 -0.00059 -0.00066 -0.00059 -0.00061 -0.00053 -0.00050 -0.00052 -0.00044 -0.00064 -0.00066 -0.00058 0.00020 0.00016 0.00022 0.00024 0.00020 0.00026 0.00022 0.00017 0.00024 -0.00075 -0.00070 -0.00081 -0.00071 -0.00066 -0.00076 -0.00080 -0.00075 -0.00085 0.00333 0.00310 0.00349 0.00326 0.00319 0.00296 -0.00100 -0.00103 -0.00103 -0.00102 -0.00105 -0.00105 -0.00094 -0.00098 -0.00098 -0.00024 -0.00044 -0.00002 -0.00023 0.00031 0.00032 0.00008 0.00010 0.00001 -0.00009 0.00021 0.00012 -0.00003 -0.00005 -0.00005 -0.00007 0.00001 0.00004 0.00010 0.00013 -0.00005 -0.00007 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.47783 2.63780 1.87874 2.92054 2.91886 2.09822 2.09838 2.92062 2.09779 2.09785 2.93769 2.09540 2.09552 2.92135 2.09814 2.09809 2.87431 2.09374 2.09337 2.91779 2.09623 2.09616 2.68047 2.68425 2.09095 2.09099 2.08931 2.65218 2.06900 2.66188 2.07163 2.67483 2.67267 2.06723 1.91911 1.97246 1.90805 1.90794 1.90950 1.90823 1.85390 1.97904 1.90716 1.90643 1.90692 1.90652 1.85358 1.97126 1.91379 1.91446 1.90268 1.90384 1.85407 1.97617 1.90857 1.90919 1.90615 1.90580 1.85398 1.96640 1.89433 1.89638 1.91747 1.92411 1.86192 1.97262 1.90469 1.90466 1.91180 1.91215 1.85413 2.10581 2.11557 2.06106 1.93758 1.93694 1.94668 1.87770 1.88097 1.88116 2.09006 2.10118 2.09195 2.12421 2.08123 2.07775 2.09629 2.05029 2.13659 2.09769 2.12564 2.05984 2.15933 2.06709 2.05676 0.00158 -3.13593 3.13461 -1.01690 1.00397 -1.01742 1.11425 3.13513 1.00516 3.13684 -1.12547 -3.14064 -1.01491 1.01485 1.01220 3.13793 -1.11549 -1.01136 1.11437 -3.13906 3.14118 -1.01225 1.01144 1.00938 3.13913 -1.12037 -1.01142 1.11834 -3.14116 3.12639 0.99889 -1.01942 0.99442 -1.13308 3.13179 -1.02314 3.13255 1.11424 3.13830 1.00652 -1.01267 1.00720 -1.12459 3.13941 -1.01324 3.13816 1.11897 1.56738 -1.53177 -2.60144 0.58259 -0.55433 2.62970 1.04505 -1.04233 -3.14014 -3.11034 1.08547 -1.01234 -1.08297 3.11284 1.01503 -3.09794 0.04620 0.00251 -3.13654 3.09823 -0.04715 -0.00197 3.13583 -3.13768 -0.00145 0.00137 3.13761 0.00030 3.13707 -3.13751 -0.00075 -0.00142 3.13611 -3.13779 -0.00025 3.13858 0.00083 0.00163 -3.13612</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">0.000104 0.000015 0.007177 0.002032</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">-2.622629e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">13 15 34 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 12 28 29 30 13 31 14 32 15 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8404 1.3961 0.9943 1.5454 1.5445 1.1103 1.1104 1.5454 1.1101 1.1101 1.5546 1.1088 1.1089 1.5459 1.1103 1.1103 1.5209 1.1079 1.1077 1.544 1.1093 1.1092 1.4185 1.4204 1.1065 1.1065 1.1056 1.4034 1.0949 1.4086 1.0963 1.4154 1.4143 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">15 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 11 8 8 8 28 28 29 9 9 13 9 9 14 1 1 11 12 12 15 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">34 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 12 12 28 29 30 29 30 30 13 31 31 14 32 32 11 15 15 15 33 33 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">109.9426 113.0138 109.3257 109.3179 109.4083 109.3337 106.2143 113.3933 109.2745 109.2301 109.2583 109.2377 106.195 112.9426 109.6575 109.691 109.0122 109.0816 106.2311 113.2225 109.3563 109.3903 109.2154 109.1974 106.219 112.6564 108.5316 108.6498 109.8692 110.2503 106.6879 113.0227 109.1303 109.1306 109.5407 109.5599 106.2286 120.6475 121.22 118.089 111.0162 110.977 111.5346 107.5829 107.7735 107.784 119.7559 120.3851 119.8588 121.7069 119.2376 119.0551 120.1182 117.4707 122.4105 120.1855 121.8056 118.0083 123.7187 118.4288 117.8521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">34 34 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 24 24 25 25 6 6 6 26 26 26 27 27 27 7 7 12 12 7 7 11 11 9 9 31 31 9 9 32 32 1 1 11 11 12 12 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">15 15 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">13 14 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 1 15 1 15 15 33 15 33 2 14 2 14 2 13 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">0.0753 -179.6893 179.6737 -58.1867 57.593 -58.2158 63.9237 179.7035 57.6646 179.8041 -64.4161 -179.9111 -58.1181 58.1827 58.0247 179.8177 -63.8815 -57.9109 63.8821 -179.8171 180.0103 -57.9624 57.9814 57.8617 179.889 -64.1672 -57.9132 64.1141 -179.9421 179.1178 57.2233 -58.4209 56.9621 -64.9324 179.4234 -58.6338 179.4717 63.8275 179.8548 57.7096 -57.9752 57.7488 -64.3964 179.9189 -58.0086 179.8462 64.1614 89.6133 -87.9417 -149.2519 33.193 -31.9438 150.5012 59.9337 -59.6623 -179.8576 -178.1513 62.2527 -57.9426 -61.9956 178.4084 58.2131 -177.485 2.6727 0.145 -179.6973 177.498 -2.7199 -0.1177 179.6644 -179.7764 -0.0783 0.0668 179.7649 0.019 179.7436 -179.7635 -0.0389 -0.0822 179.6837 -179.7879 -0.022 179.83 0.0514 0.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.2245"
                                 y3="-2.3749"
                                 z3="-0.0750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.2400"
                                 y3="0.3143"
                                 z3="-0.9549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.4987" y3="0.1245" z3="0.6979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.5591"
                                 y3="-0.0585"
                                 z3="-0.3900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.0901" y3="0.1705" z3="0.0973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.9685"
                                 y3="-0.0710"
                                 z3="0.2042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0036"
                                 y3="0.3838"
                                 z3="1.1500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.0299"
                                 y3="-0.2198"
                                 z3="-0.8854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4032"
                                 y3="0.3569"
                                 z3="0.5891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.4306"
                                 y3="-0.2661"
                                 z3="-0.2960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0875"
                                 y3="-0.8473"
                                 z3="0.5230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.9824"
                                 y3="1.5374"
                                 z3="0.1486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3821"
                                 y3="-0.8716"
                                 z3="0.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2768"
                                 y3="1.5131"
                                 z3="-0.3703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9768"
                                 y3="0.3087"
                                 z3="-0.4424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.5634"
                                 y3="-0.6982"
                                 z3="1.4200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.6903"
                                 y3="1.0542"
                                 z3="1.2470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.3771"
                                 y3="-0.9969"
                                 z3="-0.9278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.4777"
                                 y3="0.7548"
                                 z3="-1.1216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.0365"
                                 y3="0.9745"
                                 z3="-0.6479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.8996"
                                 y3="-0.7660"
                                 z3="-0.4426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.1428"
                                 y3="0.8582"
                                 z3="0.7603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.0562"
                                 y3="-0.8973"
                                 z3="0.9203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.1631"
                                 y3="1.3396"
                                 z3="1.6642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0840"
                                 y3="-0.3833"
                                 z3="1.9309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.9620"
                                 y3="0.6184"
                                 z3="-1.5887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.8511"
                                 y3="-1.1381"
                                 z3="-1.4567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.5414"
                                 y3="-1.1147"
                                 z3="0.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.6538"
                                 y3="0.6518"
                                 z3="0.2572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.1738"
                                 y3="-0.3718"
                                 z3="-1.0926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.6180"
                                 y3="-1.7643"
                                 z3="0.8704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.4445"
                                 y3="2.4797"
                                 z3="0.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.7336"
                                 y3="2.4360"
                                 z3="-0.7171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.5814"
                                 y3="-0.5965"
                                 z3="-0.9338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.59149999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,4,3,5,7,12,14,11,9,13,15,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s1s11;s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.006204 0.000000 7.214277 7.915507 0.000000 8.127076 8.825092 1.530184 0.000000 5.895229 6.418564 1.531989 2.527027 0.000000 9.481411 10.281315 2.526237 1.529588 3.887382 0.000000 5.189128 5.644052 2.556000 3.906413 1.532923 5.081649 0.000000 10.509706 11.282763 3.885197 2.525132 5.051698 1.528378 6.396117 0.000000 3.982900 4.136035 3.910329 5.074999 2.548167 6.397641 1.508049 7.599849 0.000000 11.846402 12.700989 5.046191 3.878201 6.367672 2.519960 7.601356 1.520361 8.899863 0.000000 2.694055 3.670390 4.691291 5.774068 3.363670 7.105731 2.500275 8.262538 1.386627 9.570934 0.000000 4.514765 3.650431 4.730568 5.791823 3.363228 7.134778 2.499849 8.267639 1.386756 9.594522 2.416199 0.000000 1.725048 2.403672 6.004792 6.999759 4.592957 8.391279 3.782011 9.476372 2.401583 10.833795 1.394970 2.789866 0.000000 4.012715 2.373401 6.035368 7.014260 4.592498 8.415723 3.781596 9.480661 2.401588 10.854469 2.789966 1.394747 2.416192 0.000000 2.719935 1.363217 6.577713 7.545023 5.097436 8.976673 4.281086 10.030434 2.773037 11.422811 2.416151 2.415909 1.395009 1.394911 0.000000 7.149960 8.219389 1.096563 2.162576 2.162126 2.766958 2.798770 4.190508 4.187785 5.178900 4.738957 5.222898 6.114253 6.496380 6.874343 0.000000 7.830764 8.263503 1.096615 2.161639 2.159485 2.746580 2.777759 4.162107 4.204260 5.156984 5.193000 4.824323 6.490593 6.199398 6.918097 1.765485 0.000000 7.772418 8.716329 2.161487 1.096790 2.764782 2.161312 4.201514 2.764603 5.194712 4.167026 5.655887 6.025409 6.824275 7.133393 7.484654 2.502697 3.067321 0.000000 8.379396 8.730414 2.160162 1.096960 2.743676 2.159207 4.173399 2.742145 5.187293 4.165246 6.020206 5.660262 7.139258 6.838329 7.498659 3.067064 2.513942 1.765257 0.000000 6.262972 6.318589 2.161413 2.738085 1.097548 4.156894 2.159439 5.139728 2.804235 6.522840 3.801228 3.172542 4.832917 4.355652 5.061492 3.066848 2.516357 3.072974 2.496421 0.000000 5.383316 6.254933 2.156583 2.752501 1.097640 4.178196 2.161986 5.178261 2.761919 6.551744 3.140344 3.736455 4.306223 4.758344 4.993421 2.498421 3.061778 2.535102 3.069279 1.757905 0.000000 9.944696 10.537565 2.744718 2.161396 4.163758 1.096832 5.182891 2.158091 6.567399 2.759320 7.432515 7.183590 8.731444 8.520376 9.214963 3.083973 2.507997 3.067373 2.514915 4.342609 4.699972 0.000000 9.450149 10.535468 2.763032 2.159116 4.188971 1.096933 5.224515 2.160475 6.588365 2.741455 7.154914 7.487668 8.487943 8.770095 9.214471 2.550175 3.084245 2.498954 3.064384 4.703283 4.376307 1.764902 0.000000 6.006110 6.091339 2.804502 4.207997 2.163631 5.216633 1.098064 6.584188 2.138886 7.696571 3.339172 2.634262 4.496011 4.000276 4.758076 3.158117 2.577256 4.744206 4.369124 2.498386 3.068320 5.083915 5.431348 0.000000 5.152987 6.095856 2.758428 4.191467 2.163567 5.190122 1.098144 6.581186 2.135436 7.677588 2.629238 3.337018 3.995651 4.492976 4.754105 2.551001 3.054001 4.403769 4.704278 3.066119 2.538733 5.338828 5.099831 1.745213 0.000000 10.724547 11.224036 4.179345 2.769297 5.174806 2.162592 6.568401 1.096276 7.684879 2.147138 8.449971 8.183903 9.595259 9.361646 10.009479 4.726118 4.351452 3.118925 2.531508 5.027172 5.371964 2.499279 3.068045 6.687954 6.924007 0.000000 10.244827 11.197043 4.180316 2.748936 5.176338 2.162469 6.587001 1.096188 7.684087 2.145327 8.186889 8.432023 9.351826 9.567010 9.985472 4.390659 4.701790 2.533841 3.054241 5.319550 5.067959 3.066267 2.517932 6.944952 6.730899 1.764941 0.000000 11.842195 12.930810 5.202052 4.192539 6.584429 2.782516 7.730156 2.168747 9.067110 1.094688 9.633578 9.889037 10.932901 11.158480 11.635387 5.101164 5.383083 4.368400 4.720525 6.910041 6.702438 3.128141 2.551140 7.880048 7.650662 3.065934 2.501083 0.000000 12.262352 12.955044 5.200704 4.205944 6.583265 2.781382 7.713928 2.168472 9.067876 1.094710 9.859558 9.677419 11.143426 10.982423 11.656673 5.393216 5.077200 4.734195 4.399035 6.686703 6.936793 2.569208 3.096278 7.652666 7.821418 2.504127 3.064461 1.774796 0.000000 12.600229 13.432041 5.971513 4.678382 7.203385 3.470752 8.512935 2.159246 9.750797 1.094573 10.398584 10.408363 11.618569 11.627158 12.186998 6.155996 6.129925 4.840066 4.829433 7.276767 7.313814 3.759401 3.747979 8.642925 8.636350 2.473595 2.472796 1.771966 1.772038 0.000000 2.839094 4.557541 4.532609 5.594705 3.416861 6.833233 2.701629 7.997418 2.150525 9.245661 1.087201 3.399265 2.158613 3.877152 3.403632 4.350027 5.162094 5.364089 6.023295 4.105196 3.009798 7.252451 6.730462 3.665601 2.434877 8.317502 7.848247 9.195143 9.601033 10.083242 0.000000 5.600948 4.519542 4.620032 5.641400 3.430298 6.901642 2.715399 8.020591 2.158741 9.303324 3.404020 1.086189 3.876020 2.148428 3.396642 5.258626 4.497435 6.050145 5.380271 3.022950 4.054753 6.807117 7.360944 2.455813 3.678663 7.843249 8.309970 9.679943 9.280284 10.114889 4.300281 0.000000 4.878323 2.612930 6.796089 7.714467 5.391087 9.102768 4.648708 10.119661 3.385200 11.494261 3.876539 2.150260 3.403492 1.086591 2.158706 7.351368 6.858101 7.898813 7.415720 4.989451 5.638679 9.135789 9.542146 4.696483 5.434559 9.902930 10.256104 11.872289 11.567433 12.239727 4.963712 2.465994 0.000000 2.396126 0.972911 8.274678 9.172453 6.794142 10.624104 6.034489 11.617510 4.548137 13.031811 3.793745 4.321796 2.406672 3.174764 1.906726 8.478708 8.712159 8.967445 9.161254 6.807818 6.501797 10.954204 10.802162 6.595253 6.352064 11.625617 11.457260 13.199237 13.347181 13.757952 4.508596 5.278275 3.557721 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3755013 0.1348583 0.1280154</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.90698 -9.90536 -9.90352 -9.89122 -9.88610 -9.88275 -9.88039 -9.88033 -9.87906 -9.87198 -9.20709 -7.03203 -7.01918 -7.01854 -0.99668 -0.83762 -0.78427 -0.73729 -0.71762 -0.69117 -0.67640 -0.65196 -0.60776 -0.57278 -0.56124 -0.53034 -0.51801 -0.51199 -0.50708 -0.45718 -0.43154 -0.42717 -0.40976 -0.40127 -0.39274 -0.38993 -0.38167 -0.36807 -0.36537 -0.35030 -0.34336 -0.33084 -0.32286 -0.32040 -0.31402 -0.30638 -0.29807 -0.29313 -0.29077 -0.28538 -0.28226 -0.27867 -0.27516 -0.25610 -0.22645 -0.19504</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.04359 -0.02226 0.00824 0.06022 0.08472 0.08933 0.09306 0.09880 0.10568 0.11752 0.12264 0.13778 0.14432 0.14849 0.15707 0.15945 0.16299 0.16631 0.17123 0.17485 0.18438 0.19170 0.19610 0.19793 0.20100 0.20633 0.21564 0.22078 0.22769 0.23332 0.24574 0.25062 0.25570 0.27298 0.27789 0.28061 0.29474 0.29539 0.30197 0.30550 0.31807 0.31962 0.32614 0.33115 0.34330 0.35063 0.35240 0.35950 0.37497 0.37737 0.38174 0.39524 0.40234 0.40343 0.40896 0.41741 0.43377 0.44356 0.45583 0.47126 0.48307 0.49285 0.50291 0.50712 0.51300 0.52291 0.53044 0.54086 0.55245 0.57405 0.59102 0.64540 0.65332 0.65789 0.69074 0.70591 0.71425 0.73032 0.73274 0.75642 0.78611 0.79849 0.85459 0.86311 0.89347 0.91815 0.92601 0.94316 0.95689 0.97554 0.98889 0.99250 1.00773 1.02146 1.04364 1.04812 1.07533 1.07702 1.09597 1.09675 1.11452 1.12915 1.15252 1.16656 1.17509 1.18352 1.18866 1.20491 1.24344 1.30420 1.33366 1.34526 1.40851 1.44278 1.51248 1.73213 5.85714 5.88893 5.90465 8.86794 22.30531 22.49949 22.53469 22.57496 22.58306 22.61733 22.64618 22.66876 22.68840 22.69743 22.69991 22.70742 22.80718 41.52421 217.78852</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="196">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">0.74381 1.22405 0.97444 1.00969 1.08565 0.93174 1.79843 1.78772 1.80283 0.22726 0.22802 0.22745 0.87278 0.73774 0.92323 0.84544 0.63138 0.96277 1.13224 0.85948 0.94762 0.88397 1.06574 1.14016 1.27867 0.29142 0.31051 0.49206 1.17426 0.81420 0.72519 0.60329 0.86767 0.92085 0.88547 0.04670 0.20919 0.13387 1.17427 0.81420 0.72534 0.60296 0.87020 0.92111 0.88259 0.04934 0.21340 0.13631 1.17428 0.81417 0.72728 0.60242 0.86221 0.92437 0.88235 0.05009 0.22592 0.13150 1.17427 0.81421 0.72650 0.59561 0.86943 0.92024 0.88306 0.04588 0.20423 0.13168 1.17422 0.81413 0.72201 0.68220 0.86906 0.93519 0.89152 0.07223 0.26236 0.15774 1.17426 0.81426 0.72615 0.58809 0.86571 0.92292 0.88660 0.04234 0.20636 0.14359 1.17432 0.81392 0.75583 0.35742 0.89974 0.91734 0.80152 -0.12164 -0.30588 0.12597 1.17422 0.81433 0.72673 0.66882 0.88602 0.92235 0.91421 0.15183 0.23231 0.21209 1.17432 0.81396 0.74900 0.52221 0.89003 0.94654 0.80953 0.09241 0.20022 0.21855 1.17434 0.81402 0.75193 0.53249 0.90621 0.93878 0.79451 0.13160 0.16181 0.21712 1.17426 0.81392 0.73739 0.66817 0.91994 0.80857 0.90585 0.16427 -0.05491 0.26548 1.17430 0.81408 0.74957 0.52179 0.91280 0.92007 0.81572 0.07422 0.12886 0.22796 1.17434 0.81395 0.77496 0.23663 0.79200 0.95669 0.82990 0.02475 -0.15166 0.14859 0.51937 0.27901 0.51932 0.28089 0.51917 0.27942 0.51907 0.28167 0.51874 0.26775 0.51873 0.26706 0.51912 0.28509 0.51903 0.28561 0.51799 0.27155 0.51824 0.27391 0.51957 0.27864 0.51963 0.27891 0.51572 0.27251 0.51574 0.27276 0.51628 0.26599 0.51644 0.22005 0.51997 0.23079 0.51441 0.23000 0.48857 0.16245</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6437 -0.1751 0.4461</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7121</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.1559 -94.9899 -101.2813</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9198 -0.1474 0.2099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6802 5.4858 -0.8056 3.9198 -0.1474 0.2099</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.2096 59.5946 1.8181 2.7747 -14.1813 -5.0353 9.8109 12.3312 0.3797 -5.7129</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9993.5807 -807.7896 -362.1703 45.3190 -16.9605 -219.8062 -11.5877 -0.7443 -2.8514 -1741.9360 -1713.8568 -197.3876 41.1166 14.8891 -50.2574</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="-4.411574"
                                 y3="-2.407395"
                                 z3="-0.167644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.315544"
                                 y3="0.390702"
                                 z3="-1.069658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.506454"
                                 y3="0.139109"
                                 z3="0.713071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.586485"
                                 y3="-0.067057"
                                 z3="-0.372884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.069703"
                                 y3="0.123752"
                                 z3="0.14639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.028123"
                                 y3="-0.045234"
                                 z3="0.183539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.015303"
                                 y3="0.333476"
                                 z3="1.239863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.105196"
                                 y3="-0.251545"
                                 z3="-0.905984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.426178"
                                 y3="0.338582"
                                 z3="0.671883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.543665"
                                 y3="-0.225369"
                                 z3="-0.345667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.163634"
                                 y3="-0.867626"
                                 z3="0.556676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.023678"
                                 y3="1.535891"
                                 z3="0.195345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.443508"
                                 y3="-0.849263"
                                 z3="-0.018811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.309301"
                                 y3="1.543546"
                                 z3="-0.380121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.043393"
                                 y3="0.340286"
                                 z3="-0.496743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.606742"
                                 y3="-0.651814"
                                 z3="1.485884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.686717"
                                 y3="1.104187"
                                 z3="1.231885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.407684"
                                 y3="-1.033673"
                                 z3="-0.888678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.481377"
                                 y3="0.721277"
                                 z3="-1.147418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.964005"
                                 y3="0.914483"
                                 z3="-0.623711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.882158"
                                 y3="-0.839265"
                                 z3="-0.370405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.209383"
                                 y3="0.921794"
                                 z3="0.69809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.136365"
                                 y3="-0.833567"
                                 z3="0.95782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.186144"
                                 y3="1.292691"
                                 z3="1.756415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.089025"
                                 y3="-0.465314"
                                 z3="2.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.99428"
                                 y3="0.534934"
                                 z3="-1.680354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.92367"
                                 y3="-1.218614"
                                 z3="-1.4181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.691057"
                                 y3="-1.023226"
                                 z3="0.406659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.759609"
                                 y3="0.741949"
                                 z3="0.146279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.293252"
                                 y3="-0.372502"
                                 z3="-1.144916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.741158"
                                 y3="-1.811524"
                                 z3="0.916301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.472685"
                                 y3="2.47983"
                                 z3="0.280106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.772661"
                                 y3="2.465306"
                                 z3="-0.743878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.717176"
                                 y3="-0.518705"
                                 z3="-1.084253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.59149999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,4,3,5,7,12,14,11,9,13,15,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s1s11;s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.075734 0.000000 7.424247 8.026523 0.000000 8.335961 8.940981 1.545402 0.000000 6.045637 6.505491 1.544544 2.576867 0.000000 9.737096 10.428423 2.583255 1.545447 3.962200 0.000000 5.368486 5.781843 2.583514 3.966643 1.554640 5.166759 0.000000 10.760822 11.439955 3.965463 2.581112 5.157957 1.545869 6.512098 0.000000 4.142196 4.261789 3.937903 5.136425 2.559632 6.484119 1.520919 7.717480 0.000000 12.154039 12.894299 5.160161 3.960439 6.502014 2.576908 7.743656 1.543967 9.044973 0.000000 2.819355 3.763361 4.779926 5.879529 3.406705 7.248237 2.554352 8.419767 1.418469 9.770280 0.000000 4.624210 3.707840 4.768766 5.862273 3.400814 7.226894 2.563277 8.395620 1.420437 9.743140 2.434552 0.000000 1.840402 2.479176 6.075737 7.082232 4.619862 8.512106 3.838713 9.608438 2.440831 11.009725 1.403424 2.784016 0.000000 4.107321 2.414440 6.081983 7.081381 4.633434 8.506150 3.865105 9.598523 2.470790 10.996232 2.829115 1.408562 2.423653 0.000000 2.791705 1.396117 6.663678 7.641747 5.157932 9.105153 4.386497 10.174065 2.866270 11.601840 2.470270 2.446979 1.415383 1.414329 0.000000 7.421117 8.389294 1.110341 2.181022 2.181338 2.815516 2.811840 4.256810 4.231776 5.282958 4.864822 5.281319 6.237677 6.580361 7.009948 0.000000 8.042116 8.357173 1.110423 2.180981 2.180433 2.811117 2.809800 4.253762 4.220860 5.276962 5.279192 4.842376 6.554378 6.224455 6.990428 1.776077 0.000000 7.971688 8.840606 2.180191 1.110118 2.806627 2.180020 4.256363 2.808664 5.261621 4.249065 5.758143 6.105527 6.908655 7.212391 7.586826 2.534930 3.096293 0.000000 8.546767 8.803473 2.179636 1.110145 2.801276 2.179773 4.251620 2.808754 5.247895 4.247485 6.106939 5.724704 7.189881 6.883181 7.562453 3.095908 2.537556 1.775452 0.000000 6.335592 6.317115 2.183424 2.811358 1.108820 4.253207 2.183923 5.279313 2.779064 6.683450 3.788318 3.159628 4.785695 4.326222 5.041810 3.098752 2.539087 3.136414 2.578519 0.000000 5.524830 6.357144 2.183912 2.812418 1.108897 4.257508 2.184885 5.283217 2.793225 6.689780 3.183886 3.795434 4.339943 4.821433 5.066394 2.540696 3.098512 2.585476 3.129694 1.773836 0.000000 10.217427 10.685555 2.814009 2.181424 4.251846 1.110298 5.285545 2.179969 6.661193 2.802550 7.588373 7.276471 8.861327 8.609129 9.347708 3.141752 2.584965 3.096419 2.536161 4.446398 4.792483 0.000000 9.742010 10.716898 2.814682 2.181844 4.255892 1.110269 5.289728 2.179713 6.672531 2.804296 7.311092 7.580364 8.635293 8.875248 9.368118 2.590536 3.135407 2.537309 3.096539 4.792235 4.456736 1.775975 0.000000 6.207387 6.250507 2.793413 4.236171 2.176988 5.263910 1.107927 6.671448 2.164744 7.801050 3.409956 2.716505 4.573157 4.104370 4.885978 3.116662 2.561940 4.773554 4.429145 2.532412 3.090799 5.146897 5.446413 0.000000 5.359730 6.274256 2.804648 4.245287 2.178399 5.279347 1.107743 6.684762 2.169464 7.818723 2.705578 3.424312 4.086893 4.609790 4.894967 2.576475 3.130764 4.436471 4.777415 3.091028 2.527602 5.462388 5.166997 1.777486 0.000000 10.919130 11.327218 4.248540 2.805236 5.268540 2.178107 6.684560 1.109279 7.786833 2.181752 8.574558 8.295047 9.682385 9.447991 10.109090 4.786319 4.443552 3.126941 2.575544 5.154049 5.453273 2.534309 3.093344 6.791172 7.029877 0.000000 10.478269 11.359192 4.250020 2.807311 5.273573 2.178089 6.689182 1.109250 7.798279 2.181978 8.332312 8.564511 9.478315 9.693023 10.130223 4.444818 4.784944 2.577727 3.130693 5.457054 5.163179 3.093512 2.532412 7.021639 6.804078 1.774456 0.000000 12.195057 13.166258 5.322125 4.285960 6.725000 2.845604 7.869107 2.198517 9.222192 1.106478 9.857061 10.048373 11.144049 11.323216 11.847894 5.210847 5.500027 4.474962 4.814545 7.075988 6.855565 3.166503 2.620343 7.969255 7.787272 3.108462 2.547857 0.000000 12.575954 13.136267 5.317924 4.282404 6.718408 2.842896 7.862063 2.198038 9.209650 1.106502 10.061308 9.815572 11.316759 11.110375 11.827327 5.503559 5.200383 4.812819 4.469603 6.841264 7.075771 2.615434 3.165795 7.762296 7.983261 2.548692 3.108337 1.785592 0.000000 12.903815 13.630387 6.099253 4.779434 7.354821 3.540192 8.672812 2.204384 9.913310 1.105589 10.605990 10.577206 11.800294 11.784540 12.374207 6.271804 6.266021 4.936758 4.934622 7.459614 7.466060 3.818655 3.820997 8.770165 8.786913 2.528914 2.530899 1.787027 1.787166 0.000000 2.942978 4.644358 4.678512 5.752299 3.498428 7.034195 2.772055 8.204848 2.186757 9.503494 1.094878 3.435808 2.167573 3.923808 3.453587 4.535812 5.311030 5.511223 6.160267 4.137711 3.079397 7.471859 6.946830 3.749191 2.517287 8.490317 8.034337 9.478810 9.868016 10.344505 0.000000 5.720360 4.577541 4.636807 5.701599 3.468821 6.974653 2.766212 8.141959 2.177290 9.434207 3.429193 1.096265 3.880252 2.164645 3.433611 5.282312 4.483180 6.126073 5.447299 3.033917 4.121267 6.874025 7.424112 2.518035 3.751214 7.961256 8.442065 9.811298 9.395392 10.273267 4.346554 0.000000 4.948078 2.605879 6.852822 7.791503 5.451967 9.198735 4.753700 10.245956 3.468907 11.638623 3.922862 2.192007 3.408876 1.093921 2.156405 7.442114 6.890563 7.988816 7.471650 4.985528 5.720753 9.227070 9.651377 4.826865 5.570568 9.999823 10.394454 12.037874 11.694255 12.401622 5.017417 2.517666 0.000000 2.472229 0.994255 8.443410 9.341741 6.927406 10.830186 6.216034 11.826733 4.715042 13.284632 3.929638 4.415956 2.532588 3.247544 1.970935 8.712688 8.867000 9.141472 9.281967 6.848671 6.645566 11.164295 11.048464 6.797039 6.574861 11.773856 11.666646 13.500298 13.591438 14.011321 4.634901 5.372931 3.577893 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3120204 0.1296969 0.1235081</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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 43149 LenC2= 7225 LenP2D= 23058.</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= 196 RedAO= T EigKep= 6.09D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</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">-1040.77100211550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.86506369418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094061578677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.13982542151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274761727327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.15470093007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014875508561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18061983390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025918903835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18103213706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412303153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18108682840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054691345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18109629889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009470491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18136747822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271179325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18136758965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18136760805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18136769006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18136769243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18136769249</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">-1041.18136769251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.18136769250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1041.18136769</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">1.037853117703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.465862597435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.376080630595e+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=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   402653184 MDV=   216146496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146496 LenY=   216107639</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=  19306 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">6.46678572e-01 -6.88711501e-02 1.75499848e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 8 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">-0.027290872 -0.040885613 -0.003798465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019556222 0.015595720 -0.010426464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005754196 0.000420696 -0.008468255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001133139 0.001554283 0.010702164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313280 -0.000347519 0.003114802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002373007 -0.001107596 -0.010661846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001110618 -0.000963470 0.005792136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002018949 -0.000179436 0.005483599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030698655 0.000689728 0.013940410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006105693 -0.000423002 -0.003387634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005943094 -0.009770288 -0.001445749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011054757 0.010435957 -0.007192350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031043594 0.021195515 0.008165030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490168 0.014094783 -0.002042307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513864 0.004494272 -0.000390841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000752921 -0.005476964 0.005951848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990506 0.006372907 0.004827244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001302016 -0.006199193 -0.004431657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000791284 0.005227186 -0.005650663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000685755 0.005010033 -0.005206364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002074292 -0.005908126 -0.003809335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001388450 0.006272516 0.004534288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186145 -0.005458913 0.005599005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002550312 0.006275287 0.001668197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002776403 -0.005855098 0.003733574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002160090 0.005303711 -0.005607521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002989880 -0.005818577 -0.004796223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001568284 -0.005136625 0.004973267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002284275 0.005568508 0.004294649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007472351 -0.000695043 -0.003462016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001614993 -0.004458904 0.001960917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003810420 0.004504449 0.001286509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006357837 0.001582478 -0.002683268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013268483 -0.015913658 -0.002566685</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040885613</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009045786</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">-1041.19634321022</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19636227310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019062882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19636191419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000358912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19636240051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000486317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19636240737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19636240983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19636241000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19636241002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1041.19636241</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.036776518274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.426677060518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.357160014271e+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=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   402653184 MDV=   216146496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146496 LenY=   216107639</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-100.718799 -18.798314 -9.981253 -9.969995 -9.921024 -9.920651 -9.914595 -9.913398 -9.902319 -9.894271 -9.890587 -9.887773 -9.887728 -9.886145 -9.879027 -9.197623 -7.022993 -7.010116 -7.009315 -0.979851 -0.811378 -0.771788 -0.732397 -0.713560 -0.688188 -0.675297 -0.650131 -0.607655 -0.567517 -0.561694 -0.531231 -0.516735 -0.510705 -0.501441 -0.451379 -0.428481 -0.421777 -0.405433 -0.397932 -0.388733 -0.383965 -0.374637 -0.368461 -0.363068 -0.352678 -0.340936 -0.330289 -0.323671 -0.315535 -0.308247 -0.307187 -0.297095 -0.294910 -0.288624 -0.284546 -0.279907 -0.279621 -0.273126 -0.264041 -0.229763 -0.199146 -0.048383 -0.034282 -0.032543 0.049104 0.080747 0.084876 0.089234 0.090346 0.099953 0.113075 0.117108 0.132187 0.141121 0.144195 0.148437 0.151287 0.154287 0.157290 0.161641 0.165976 0.178186 0.181964 0.185237 0.189852 0.192694 0.197461 0.205758 0.211102 0.219411 0.225331 0.240250 0.243629 0.248879 0.265292 0.274694 0.277828 0.288317 0.292510 0.300501 0.305330 0.311928 0.312012 0.325151 0.328388 0.337941 0.342676 0.347202 0.352507 0.367287 0.370003 0.374020 0.386420 0.395278 0.396899 0.401947 0.407896 0.417664 0.430162 0.447824 0.462340 0.473022 0.477231 0.491925 0.500679 0.504903 0.510765 0.522018 0.534196 0.544504 0.564974 0.581970 0.615346 0.635813 0.654301 0.674342 0.703208 0.713591 0.726790 0.728456 0.750321 0.783091 0.793905 0.843796 0.851643 0.883735 0.905799 0.916792 0.935838 0.951527 0.970197 0.983362 0.985161 0.999161 1.014287 1.033001 1.036382 1.055811 1.064467 1.084880 1.088948 1.098842 1.125355 1.126492 1.149933 1.161608 1.165578 1.172413 1.187856 1.227351 1.274117 1.318619 1.324482 1.393609 1.436928 1.524639 1.721406 5.862633 5.898898 5.907807 8.812122 22.292606 22.489193 22.526514 22.565262 22.574227 22.609521 22.631902 22.654278 22.672585 22.679880 22.686279 22.689644 22.774376 41.515359 217.715392</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">137.016920 29.116766 15.956404 15.955361 15.954148 15.955477 15.954557 15.955070 15.956913 15.958036 15.958116 15.958111 15.959006 15.958282 15.957723 21.398390 20.479978 20.496642 20.498302 2.566334 2.110391 2.129347 1.389837 1.450669 1.527590 1.882541 1.550785 1.506007 1.569338 1.552136 1.624400 1.227600 1.245591 1.590734 1.291352 1.092529 1.297568 1.321632 1.110305 1.498517 1.072294 1.205170 1.141754 1.133561 1.265900 1.591679 1.284327 1.339854 1.432408 1.995428 1.761269 1.274139 1.178290 2.178673 1.561814 1.178099 1.072656 1.013618 1.543665 1.449154 1.735105 1.454772 1.805653 2.573614 1.735894 1.063022 1.137748 1.492046 1.020289 1.145897 1.129456 1.140010 1.238450 1.082053 1.100674 1.435354 1.240061 1.397253 1.248551 1.300058 1.442382 0.887272 1.518245 1.135204 1.209943 1.100165 1.097888 1.328704 1.287047 1.264400 1.233135 1.618181 1.346012 1.330815 1.407071 1.405325 1.236292 1.450965 1.191944 1.218102 1.082676 1.869525 1.405356 1.294337 1.426713 1.613388 1.888101 1.724804 1.654061 1.616997 1.808314 2.219098 2.109214 1.712489 1.529397 1.586837 2.022713 2.346181 2.172363 2.239081 1.842370 1.892623 1.974423 2.424668 2.234076 1.995510 2.278769 2.346058 1.825856 2.262785 2.233173 2.244291 3.100551 2.517694 2.783965 2.591783 2.338946 2.022407 2.160252 2.806378 2.377812 2.571627 2.705530 3.051370 2.943769 2.951526 2.981233 2.765443 3.062682 2.977181 3.104605 3.007489 2.506281 3.068179 3.077965 2.840260 2.885469 2.973487 2.562014 2.583725 3.043745 2.583764 2.916000 3.142121 2.567325 2.565249 2.547956 2.691956 2.563238 2.617903 2.803333 2.844987 2.749103 2.815006 2.869228 2.832034 5.068345 16.517242 16.577236 16.515820 34.868401 57.406313 57.416522 57.412176 57.410659 57.411823 57.407396 57.399310 57.391598 57.381621 57.376849 57.392847 57.378650 57.383600 105.845699 561.944065</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.036776518274D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1161.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 06:58:55 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O 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>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">0.74383 1.22402 0.97471 1.01022 1.08582 0.93582 1.79694 1.78776 1.80270 0.22784 0.22862 0.22781 0.84813 0.73044 0.91737 0.85991 0.69306 0.98068 1.13230 0.85944 0.94904 0.89721 1.04942 1.13933 1.26737 0.29989 0.32968 0.49070 1.17431 0.81422 0.72364 0.61920 0.85875 0.91388 0.87971 0.04625 0.19603 0.13722 1.17431 0.81422 0.72380 0.61921 0.86009 0.91454 0.87684 0.05003 0.20155 0.13985 1.17433 0.81419 0.72590 0.61873 0.85244 0.91969 0.87396 0.05270 0.22347 0.12947 1.17432 0.81424 0.72504 0.61138 0.85881 0.91314 0.87735 0.04651 0.19757 0.13477 1.17426 0.81416 0.72061 0.69589 0.85655 0.93205 0.88550 0.07176 0.27058 0.15305 1.17431 0.81428 0.72452 0.60692 0.85374 0.91583 0.87935 0.04351 0.19655 0.14664 1.17440 0.81397 0.75463 0.39953 0.88589 0.89818 0.79496 -0.10511 -0.28709 0.12958 1.17426 0.81436 0.72496 0.68433 0.87454 0.91592 0.90836 0.15170 0.23270 0.21480 1.17436 0.81400 0.75011 0.54206 0.87808 0.93934 0.80633 0.09890 0.19298 0.21942 1.17439 0.81405 0.75154 0.55057 0.89337 0.92832 0.79045 0.13053 0.15302 0.21521 1.17444 0.81394 0.73650 0.69970 0.89074 0.76448 0.89403 0.11909 -0.05531 0.24291 1.17435 0.81411 0.75046 0.53364 0.89967 0.91261 0.81467 0.07515 0.12458 0.22363 1.17442 0.81401 0.77173 0.29370 0.78241 0.94242 0.81719 0.03391 -0.13577 0.15273 0.51359 0.29384 0.51356 0.29477 0.51353 0.29434 0.51353 0.29503 0.51379 0.27591 0.51378 0.27599 0.51352 0.29844 0.51352 0.29807 0.51280 0.27889 0.51328 0.27715 0.51414 0.29058 0.51414 0.29031 0.51094 0.27921 0.51094 0.27938 0.51135 0.27276 0.51168 0.22910 0.51546 0.24603 0.51033 0.23622 0.47507 0.16717</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O 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="34">-0.075675 -0.414390 -0.363216 -0.374434 -0.384872 -0.353123 -0.574423 -0.355664 0.541048 -0.695933 -0.415581 -0.401448 -0.280521 -0.322870 0.353253 0.192568 0.191671 0.192130 0.191445 0.210300 0.210221 0.188048 0.188415 0.208306 0.209564 0.195280 0.195549 0.209846 0.209684 0.215889 0.259218 0.238510 0.253447 0.357758</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">7.63221859e-01 5.50071664e-02 2.03916701e-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">1.9399 0.1398 0.5183</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0128</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.2288 -96.2959 -101.5735</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3599 0.5179 0.1538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1961 4.7369 -0.5408 2.3599 0.5179 0.1538</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.7736 62.1732 4.8921 9.4671 -8.9435 -8.3805 13.0667 12.0068 2.2993 -6.4118</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10230.2102 -831.9225 -395.0594 -1.0929 3.4205 -243.4077 -19.1553 -17.0740 -10.8128 -1834.3109 -1782.3353 -206.2260 44.1397 7.4296 -53.5146</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">-1041.1963624</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.176E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.016E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1197037,3.5217451,-0.4020414,1.754504,0.3850591,0.1143275</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19Cl1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7632219 0.0550072 0.2039167</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="-4.41157423"
                        y3="-2.40739528"
                        z3="-0.16764396">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031863 0.000046090 -0.000002805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000083673 -0.000029140 0.000043892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001276 0.000010901 0.000029361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010079 0.000000508 -0.000038134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000061970 0.000011496 0.000044068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018965 0.000004029 0.000016533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000087104 -0.000009810 -0.000047353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012032 -0.000005070 -0.000019012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011025 -0.000054595 0.000018590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018897 0.000010546 0.000006851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005455 0.000050902 0.000025968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012232 0.000008373 -0.000008763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023870 -0.000132988 0.000002557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031887 -0.000021647 -0.000003110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000119077 0.000087289 -0.000064287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003579 -0.000018574 -0.000003108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005018 -0.000002779 0.000004649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001693 -0.000005034 0.000000073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001348 0.000009962 0.000001994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008258 0.000013859 -0.000008997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000367 -0.000002914 -0.000012434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000341 0.000005039 0.000000320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001419 -0.000014326 -0.000002388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015923 0.000004662 0.000029815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002372 -0.000027133 0.000000129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001868 0.000018405 0.000000224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000511 0.000000658 -0.000007843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002015 -0.000007584 0.000004756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003626 0.000009597 0.000000857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000015910 -0.000002497 -0.000014814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000271 -0.000022191 -0.000013093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000008272 0.000011257 0.000001376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006008 0.000015646 0.000012722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000010065 0.000037060 0.000001405</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.31554387"
                        y3="0.39070218"
                        z3="-1.0696583"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.50645371"
                        y3="0.13910861"
                        z3="0.71307051"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.58648466"
                        y3="-0.06705693"
                        z3="-0.3728839"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.06970328"
                        y3="0.1237524"
                        z3="0.14638974"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.02812349"
                        y3="-0.04523378"
                        z3="0.18353912"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.01530325"
                        y3="0.33347568"
                        z3="1.23986273"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.10519585"
                        y3="-0.25154545"
                        z3="-0.90598419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4261779"
                        y3="0.33858229"
                        z3="0.67188269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.54366494"
                        y3="-0.2253694"
                        z3="-0.34566713"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.16363413"
                        y3="-0.86762642"
                        z3="0.55667553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.02367763"
                        y3="1.53589094"
                        z3="0.19534515"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.44350805"
                        y3="-0.84926338"
                        z3="-0.01881115"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.30930132"
                        y3="1.54354598"
                        z3="-0.38012091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04339271"
                        y3="0.34028595"
                        z3="-0.49674341"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.60674182"
                        y3="-0.65181438"
                        z3="1.48588417"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.68671736"
                        y3="1.10418658"
                        z3="1.23188538"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40768413"
                        y3="-1.03367348"
                        z3="-0.88867828"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.48137702"
                        y3="0.72127708"
                        z3="-1.14741832"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.96400464"
                        y3="0.9144829"
                        z3="-0.62371113"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88215794"
                        y3="-0.83926527"
                        z3="-0.3704052"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.20938308"
                        y3="0.92179447"
                        z3="0.69809049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.13636509"
                        y3="-0.83356713"
                        z3="0.95782038"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18614372"
                        y3="1.2926908"
                        z3="1.75641541"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.08902462"
                        y3="-0.46531426"
                        z3="2.0002214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.99428002"
                        y3="0.5349345"
                        z3="-1.6803536"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.92367041"
                        y3="-1.21861359"
                        z3="-1.41810045"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.69105663"
                        y3="-1.02322559"
                        z3="0.40665852"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.75960908"
                        y3="0.74194886"
                        z3="0.14627903"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.29325169"
                        y3="-0.37250219"
                        z3="-1.14491647"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.74115847"
                        y3="-1.81152354"
                        z3="0.91630071"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.47268511"
                        y3="2.47982979"
                        z3="0.28010648"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.77266092"
                        y3="2.46530638"
                        z3="-0.74387759"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.71717561"
                        y3="-0.51870532"
                        z3="-1.08425344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.59149999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,4,3,5,7,12,14,11,9,13,15,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s1s11;s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s2;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029356</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H19ClO)]</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="-4.41157"
                        y3="-2.4074"
                        z3="-0.16764"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.31554"
                        y3="0.3907"
                        z3="-1.06966"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.50645"
                        y3="0.13911"
                        z3="0.71307"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.58649"
                        y3="-0.06706"
                        z3="-0.37288"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0697"
                        y3="0.12375"
                        z3="0.14639"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.02812"
                        y3="-0.04523"
                        z3="0.18354"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0153"
                        y3="0.33348"
                        z3="1.23986"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.1052"
                        y3="-0.25155"
                        z3="-0.90598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42618"
                        y3="0.33858"
                        z3="0.67188"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.54366"
                        y3="-0.22537"
                        z3="-0.34567"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.16363"
                        y3="-0.86763"
                        z3="0.55668"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.02368"
                        y3="1.53589"
                        z3="0.19535"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.44351"
                        y3="-0.84926"
                        z3="-0.01881"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3093"
                        y3="1.54355"
                        z3="-0.38012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04339"
                        y3="0.34029"
                        z3="-0.49674"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.60674"
                        y3="-0.65181"
                        z3="1.48588"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.68672"
                        y3="1.10419"
                        z3="1.23189"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.40768"
                        y3="-1.03367"
                        z3="-0.88868"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.48138"
                        y3="0.72128"
                        z3="-1.14742"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.96401"
                        y3="0.91448"
                        z3="-0.62371"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88216"
                        y3="-0.83927"
                        z3="-0.37041"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.20938"
                        y3="0.92179"
                        z3="0.69809"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.13636"
                        y3="-0.83357"
                        z3="0.95782"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18614"
                        y3="1.29269"
                        z3="1.75642"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.08903"
                        y3="-0.46531"
                        z3="2.00022"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.99428"
                        y3="0.53493"
                        z3="-1.68035"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.92367"
                        y3="-1.21861"
                        z3="-1.4181"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.69106"
                        y3="-1.02323"
                        z3="0.40666"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.75961"
                        y3="0.74195"
                        z3="0.14628"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.29325"
                        y3="-0.3725"
                        z3="-1.14492"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.74116"
                        y3="-1.81152"
                        z3="0.9163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.47269"
                        y3="2.47983"
                        z3="0.28011"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.77266"
                        y3="2.46531"
                        z3="-0.74388"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.71718"
                        y3="-0.51871"
                        z3="-1.08425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 Cl 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.59149999999994</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/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,4,3,5,7,12,14,11,9,13,15,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s1s11;s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s2;/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-3673.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=000029356-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000029356</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 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="34">34.9688527 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 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="34">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000117 0.000038 0.100693 0.028521</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.502290e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">991.5441890966</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-4.411574"
                                 y3="-2.407395"
                                 z3="-0.167644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.315544"
                                 y3="0.390702"
                                 z3="-1.069658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.506454"
                                 y3="0.139109"
                                 z3="0.713071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.586485"
                                 y3="-0.067057"
                                 z3="-0.372884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.069703"
                                 y3="0.123752"
                                 z3="0.14639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.028123"
                                 y3="-0.045234"
                                 z3="0.183539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.015303"
                                 y3="0.333476"
                                 z3="1.239863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.105196"
                                 y3="-0.251545"
                                 z3="-0.905984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.426178"
                                 y3="0.338582"
                                 z3="0.671883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.543665"
                                 y3="-0.225369"
                                 z3="-0.345667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.163634"
                                 y3="-0.867626"
                                 z3="0.556676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.023678"
                                 y3="1.535891"
                                 z3="0.195345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.443508"
                                 y3="-0.849263"
                                 z3="-0.018811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.309301"
                                 y3="1.543546"
                                 z3="-0.380121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.043393"
                                 y3="0.340286"
                                 z3="-0.496743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.606742"
                                 y3="-0.651814"
                                 z3="1.485884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.686717"
                                 y3="1.104187"
                                 z3="1.231885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.407684"
                                 y3="-1.033673"
                                 z3="-0.888678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.481377"
                                 y3="0.721277"
                                 z3="-1.147418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.964005"
                                 y3="0.914483"
                                 z3="-0.623711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.882158"
                                 y3="-0.839265"
                                 z3="-0.370405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.209383"
                                 y3="0.921794"
                                 z3="0.69809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.136365"
                                 y3="-0.833567"
                                 z3="0.95782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.186144"
                                 y3="1.292691"
                                 z3="1.756415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.089025"
                                 y3="-0.465314"
                                 z3="2.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.99428"
                                 y3="0.534934"
                                 z3="-1.680354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.92367"
                                 y3="-1.218614"
                                 z3="-1.4181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.691057"
                                 y3="-1.023226"
                                 z3="0.406659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.759609"
                                 y3="0.741949"
                                 z3="0.146279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.293252"
                                 y3="-0.372502"
                                 z3="-1.144916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.741158"
                                 y3="-1.811524"
                                 z3="0.916301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.472685"
                                 y3="2.47983"
                                 z3="0.280106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.772661"
                                 y3="2.465306"
                                 z3="-0.743878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.717176"
                                 y3="-0.518705"
                                 z3="-1.084253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.59149999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,4,3,5,7,12,14,11,9,13,15,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s1s11;s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.075734 0.000000 7.424248 8.026523 0.000000 8.335961 8.940982 1.545403 0.000000 6.045636 6.505491 1.544544 2.576867 0.000000 9.737095 10.428422 2.583254 1.545446 3.962200 0.000000 5.368487 5.781844 2.583514 3.966643 1.554640 5.166758 0.000000 10.760822 11.439955 3.965463 2.581111 5.157958 1.545869 6.512098 0.000000 4.142196 4.261789 3.937903 5.136426 2.559632 6.484119 1.520919 7.717481 0.000000 12.154039 12.894300 5.160161 3.960439 6.502014 2.576909 7.743656 1.543967 9.044973 0.000000 2.819355 3.763361 4.779926 5.879529 3.406704 7.248236 2.554352 8.419767 1.418468 9.770280 0.000000 4.624209 3.707839 4.768767 5.862274 3.400814 7.226894 2.563277 8.395621 1.420438 9.743140 2.434552 0.000000 1.840402 2.479176 6.075737 7.082232 4.619862 8.512105 3.838713 9.608439 2.440831 11.009725 1.403424 2.784015 0.000000 4.107321 2.414440 6.081983 7.081381 4.633433 8.506149 3.865105 9.598523 2.470790 10.996232 2.829115 1.408562 2.423652 0.000000 2.791705 1.396117 6.663679 7.641748 5.157932 9.105153 4.386497 10.174065 2.866270 11.601840 2.470271 2.446979 1.415383 1.414329 0.000000 7.421117 8.389294 1.110341 2.181022 2.181338 2.815516 2.811840 4.256810 4.231776 5.282958 4.864822 5.281319 6.237677 6.580361 7.009948 0.000000 8.042116 8.357173 1.110423 2.180981 2.180433 2.811117 2.809799 4.253762 4.220860 5.276963 5.279191 4.842376 6.554378 6.224454 6.990428 1.776077 0.000000 7.971687 8.840605 2.180191 1.110117 2.806627 2.180019 4.256363 2.808664 5.261621 4.249065 5.758142 6.105527 6.908655 7.212390 7.586826 2.534930 3.096292 0.000000 8.546767 8.803473 2.179636 1.110145 2.801276 2.179773 4.251620 2.808754 5.247896 4.247485 6.106939 5.724704 7.189881 6.883181 7.562453 3.095908 2.537555 1.775451 0.000000 6.335592 6.317116 2.183424 2.811358 1.108821 4.253206 2.183923 5.279313 2.779065 6.683449 3.788318 3.159628 4.785695 4.326222 5.041811 3.098752 2.539087 3.136413 2.578519 0.000000 5.524830 6.357144 2.183912 2.812418 1.108897 4.257507 2.184885 5.283217 2.793224 6.689780 3.183886 3.795434 4.339943 4.821432 5.066395 2.540696 3.098511 2.585475 3.129693 1.773836 0.000000 10.217427 10.685555 2.814009 2.181424 4.251846 1.110298 5.285544 2.179968 6.661193 2.802550 7.588373 7.276472 8.861327 8.609128 9.347708 3.141751 2.584966 3.096418 2.536161 4.446397 4.792482 0.000000 9.742009 10.716898 2.814682 2.181843 4.255892 1.110269 5.289728 2.179713 6.672531 2.804296 7.311092 7.580364 8.635292 8.875248 9.368118 2.590536 3.135407 2.537309 3.096539 4.792234 4.456735 1.775974 0.000000 6.207387 6.250507 2.793413 4.236171 2.176988 5.263909 1.107926 6.671447 2.164744 7.801049 3.409956 2.716505 4.573157 4.104370 4.885978 3.116662 2.561939 4.773553 4.429144 2.532412 3.090798 5.146897 5.446413 0.000000 5.359730 6.274256 2.804647 4.245287 2.178398 5.279346 1.107743 6.684762 2.169463 7.818723 2.705578 3.424312 4.086893 4.609790 4.894967 2.576475 3.130763 4.436470 4.777414 3.091027 2.527601 5.462388 5.166996 1.777486 0.000000 10.919129 11.327218 4.248540 2.805236 5.268541 2.178107 6.684560 1.109279 7.786833 2.181752 8.574558 8.295047 9.682384 9.447990 10.109090 4.786319 4.443552 3.126941 2.575544 5.154049 5.453272 2.534309 3.093344 6.791172 7.029877 0.000000 10.478268 11.359192 4.250020 2.807311 5.273573 2.178089 6.689182 1.109251 7.798279 2.181979 8.332312 8.564511 9.478315 9.693022 10.130223 4.444817 4.784944 2.577727 3.130693 5.457054 5.163179 3.093511 2.532411 7.021638 6.804077 1.774456 0.000000 12.195057 13.166259 5.322125 4.285961 6.725000 2.845605 7.869108 2.198517 9.222193 1.106478 9.857061 10.048373 11.144049 11.323216 11.847895 5.210848 5.500028 4.474963 4.814546 7.075988 6.855565 3.166503 2.620344 7.969255 7.787271 3.108462 2.547858 0.000000 12.575954 13.136267 5.317923 4.282404 6.718408 2.842897 7.862063 2.198038 9.209650 1.106502 10.061308 9.815572 11.316759 11.110375 11.827327 5.503558 5.200384 4.812818 4.469603 6.841264 7.075771 2.615433 3.165795 7.762295 7.983260 2.548692 3.108337 1.785592 0.000000 12.903815 13.630388 6.099253 4.779434 7.354822 3.540193 8.672812 2.204384 9.913310 1.105589 10.605990 10.577207 11.800294 11.784540 12.374207 6.271804 6.266022 4.936758 4.934623 7.459614 7.466060 3.818654 3.820997 8.770165 8.786913 2.528914 2.530900 1.787027 1.787165 0.000000 2.942978 4.644359 4.678513 5.752299 3.498428 7.034194 2.772056 8.204848 2.186758 9.503494 1.094879 3.435809 2.167574 3.923809 3.453587 4.535812 5.311030 5.511223 6.160267 4.137712 3.079397 7.471858 6.946830 3.749191 2.517287 8.490317 8.034336 9.478809 9.868016 10.344505 0.000000 5.720360 4.577541 4.636807 5.701599 3.468821 6.974653 2.766212 8.141959 2.177291 9.434207 3.429193 1.096266 3.880252 2.164644 3.433611 5.282312 4.483180 6.126072 5.447299 3.033917 4.121267 6.874025 7.424112 2.518035 3.751214 7.961256 8.442065 9.811299 9.395392 10.273267 4.346555 0.000000 4.948077 2.605878 6.852823 7.791504 5.451967 9.198734 4.753700 10.245956 3.468907 11.638623 3.922862 2.192007 3.408875 1.093921 2.156405 7.442114 6.890562 7.988816 7.471650 4.985529 5.720753 9.227070 9.651377 4.826865 5.570568 9.999823 10.394454 12.037874 11.694255 12.401623 5.017417 2.517666 0.000000 2.472229 0.994255 8.443411 9.341742 6.927406 10.830186 6.216034 11.826734 4.715042 13.284632 3.929638 4.415956 2.532588 3.247544 1.970935 8.712688 8.867000 9.141472 9.281968 6.848672 6.645566 11.164295 11.048464 6.797039 6.574861 11.773856 11.666646 13.500299 13.591438 14.011322 4.634902 5.372931 3.577893 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H19ClO</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="4.406241"
                                 y3="2.006331"
                                 z3="-0.042846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.177845"
                                 y3="-0.802183"
                                 z3="-1.031284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.634612"
                                 y3="-0.222827"
                                 z3="0.716552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.695573"
                                 y3="0.07159"
                                 z3="-0.36786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.194912"
                                 y3="-0.260007"
                                 z3="0.158432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.1404"
                                 y3="0.102889"
                                 z3="0.179769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.12921"
                                 y3="-0.558465"
                                 z3="1.250269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.198375"
                                 y3="0.397421"
                                 z3="-0.908189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.283649"
                                 y3="-0.614752"
                                 z3="0.69004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.640278"
                                 y3="0.424092"
                                 z3="-0.356794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.080303"
                                 y3="0.556686"
                                 z3="0.618443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.824883"
                                 y3="-1.823977"
                                 z3="0.177707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.361724"
                                 y3="0.493876"
                                 z3="0.04957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.112572"
                                 y3="-1.876382"
                                 z3="-0.390763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.905732"
                                 y3="-0.707674"
                                 z3="-0.463889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.701302"
                                 y3="0.546547"
                                 z3="1.514345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.865732"
                                 y3="-1.194181"
                                 z3="1.202447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.465859"
                                 y3="1.044453"
                                 z3="-0.850694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.62393"
                                 y3="-0.695382"
                                 z3="-1.167262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.122829"
                                 y3="-1.029544"
                                 z3="-0.636614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.956635"
                                 y3="0.708865"
                                 z3="-0.325473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.372581"
                                 y3="-0.870223"
                                 z3="0.661334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.215171"
                                 y3="0.870023"
                                 z3="0.978901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.381183"
                                 y3="-1.522847"
                                 z3="1.733981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.19946"
                                 y3="0.219366"
                                 z3="2.03585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.120841"
                                 y3="-0.367991"
                                 z3="-1.707335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.965943"
                                 y3="1.370482"
                                 z3="-1.387318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.753529"
                                 y3="1.203379"
                                 z3="0.420496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.906956"
                                 y3="-0.546863"
                                 z3="0.101982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.376112"
                                 y3="0.633948"
                                 z3="-1.154815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.702237"
                                 y3="1.508102"
                                 z3="1.006558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.227569"
                                 y3="-2.74182"
                                 z3="0.228484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.532589"
                                 y3="-2.807582"
                                 z3="-0.782061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.623793"
                                 y3="0.086281"
                                 z3="-1.013872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.59149999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,4,3,5,7,12,14,11,9,13,15,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s1s11;s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3120206 0.1296969 0.1235081</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= 8778 NPrTT= 43149 LenC2= 7225 LenP2D= 23058.</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= 196 RedAO= T EigKep= 6.09D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34.</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">-1040.82847790405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1040.89496827439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066490370334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.14951629418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254548019790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.16454553913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015029244958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19531449737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030768958238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19596624129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000651743915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19603467178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068430492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19605371914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019047359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19630366758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249948438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19630331905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000348528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19630397318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19630402009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19630403493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19630403503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19630403507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.19630403507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1041.19630404</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">1.036776695108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.426677374932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.357160186692e+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=190329997.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136938 IEndB=      136938 NGot=  4160749568 MDV=  3974242160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3974242160 LenY=  3974203303</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=  19306 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 4160749028 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=190203109.</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= 19306 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 2.72D+02 9.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 9.27D+01 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 3.26D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 3.51D-04 2.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 4.06D-08 2.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 1.80D-12 1.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 6.61D-16 2.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 465 with 105 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 155.13 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">210.159 10.134 148.609 -19.399 5.972 106.608</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.155 25.201 292.144 -52.675 20.826 180.566</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">PT1145.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 07:01:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-100.71880 -18.79831 -9.98125 -9.97000 -9.92102 -9.92065 -9.91459 -9.91340 -9.90231 -9.89427 -9.89058 -9.88777 -9.88773 -9.88614 -9.87903 -9.19762 -7.02300 -7.01012 -7.00931 -0.97985 -0.81138 -0.77179 -0.73239 -0.71356 -0.68819 -0.67530 -0.65013 -0.60765 -0.56752 -0.56169 -0.53123 -0.51674 -0.51070 -0.50144 -0.45138 -0.42848 -0.42177 -0.40543 -0.39793 -0.38873 -0.38396 -0.37464 -0.36846 -0.36307 -0.35268 -0.34093 -0.33029 -0.32367 -0.31553 -0.30825 -0.30719 -0.29709 -0.29491 -0.28862 -0.28455 -0.27991 -0.27962 -0.27313 -0.26404 -0.22976 -0.19914</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.04838 -0.03428 -0.03254 0.04911 0.08075 0.08488 0.08923 0.09035 0.09995 0.11308 0.11711 0.13219 0.14112 0.14420 0.14844 0.15129 0.15429 0.15729 0.16164 0.16598 0.17819 0.18197 0.18524 0.18986 0.19270 0.19746 0.20576 0.21110 0.21941 0.22534 0.24025 0.24363 0.24888 0.26530 0.27470 0.27783 0.28832 0.29252 0.30050 0.30533 0.31193 0.31201 0.32515 0.32839 0.33794 0.34268 0.34721 0.35250 0.36728 0.37001 0.37403 0.38641 0.39526 0.39689 0.40195 0.40789 0.41767 0.43016 0.44783 0.46234 0.47303 0.47723 0.49192 0.50067 0.50491 0.51076 0.52201 0.53421 0.54450 0.56498 0.58197 0.61536 0.63583 0.65429 0.67433 0.70322 0.71359 0.72678 0.72847 0.75034 0.78308 0.79391 0.84380 0.85164 0.88374 0.90580 0.91680 0.93584 0.95153 0.97020 0.98337 0.98516 0.99916 1.01429 1.03301 1.03639 1.05581 1.06446 1.08488 1.08899 1.09884 1.12536 1.12651 1.14993 1.16161 1.16558 1.17242 1.18786 1.22736 1.27412 1.31862 1.32448 1.39361 1.43693 1.52464 1.72141 5.86259 5.89888 5.90779 8.81211 22.29261 22.48920 22.52652 22.56526 22.57423 22.60953 22.63191 22.65428 22.67259 22.67989 22.68628 22.68965 22.77438 41.51536 217.71539</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O 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="34">-0.075677 -0.414392 -0.363174 -0.374391 -0.384828 -0.353075 -0.574316 -0.355598 0.541140 -0.695977 -0.415605 -0.401549 -0.280505 -0.322923 0.353261 0.192544 0.191648 0.192106 0.191423 0.210282 0.210197 0.188027 0.188391 0.208273 0.209522 0.195256 0.195528 0.209851 0.209692 0.215898 0.259230 0.238521 0.253462 0.357757</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.075677 -0.056635 0.021019 0.009138 0.035652 0.023344 -0.156521 0.035186 0.541140 -0.060536 -0.156374 -0.163029 -0.280505 -0.069461 0.353261</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">-7.66449466e-01 -2.38463790e-02 1.97879134e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10159028e+02 1.01344046e+01 1.48608957e+02 -1.93988740e+01 5.97236238e+00 1.06607534e+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">-36.7933 -3.7397 -0.0011 0.0008 0.0022 4.9133 10.4481 18.0576 35.7949</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">-31.5250 15.2320 35.7681 48.4236 80.4041 90.9367 119.8679 131.5187 144.8124 178.6970 199.3470 223.3317 225.9481 280.3700 288.6616 371.0350 377.2684 394.9530 431.9507 446.8312 462.1436 480.7541 515.9003 593.4912 671.4549 707.1775 718.0972 728.7032 757.6749 764.9307 819.9886 828.2655 861.0849 876.0443 889.5218 904.8543 954.6255 988.9200 990.8704 1020.9979 1027.7005 1040.2292 1073.0991 1079.8840 1080.8287 1117.3545 1130.7817 1172.0096 1186.6572 1205.3433 1219.5507 1227.7370 1252.1708 1265.3910 1267.5906 1279.3259 1288.3639 1290.3647 1305.8333 1309.7522 1334.6264 1350.6415 1354.1695 1388.0731 1389.8778 1412.6363 1459.3065 1459.9606 1464.2449 1469.6570 1476.3722 1477.2362 1484.0355 1486.9905 1487.6685 1581.3137 1619.2776 2949.4546 2950.6000 2957.2617 2966.5636 2968.9476 2971.6389 2979.6777 2984.6454 2993.7319 3008.6528 3020.4656 3034.5564 3048.7679 3068.1139 3070.7591 3132.7046 3151.9150 3171.8841 3501.6027</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">1.7597 4.5330 4.7719 2.7556 1.8589 4.1669 2.1792 1.9375 4.9316 5.8011 4.0081 4.8131 1.1394 4.1059 3.9763 3.8902 5.4871 4.0111 2.5774 1.2068 3.0152 4.1821 4.8710 4.1383 6.9766 3.6903 1.0635 1.0870 1.1857 4.1087 1.2429 1.4417 3.1777 1.8374 1.8325 1.2640 1.3658 3.1848 1.3564 2.9055 3.1801 3.3720 2.5080 1.3491 2.1729 2.5129 1.3410 1.3642 1.7315 1.7084 1.2856 1.4149 2.2278 1.2964 1.4278 1.0407 1.1642 1.0835 1.3603 1.5605 1.4367 1.5640 1.6806 1.2170 4.6162 3.2527 1.0751 1.0732 1.0738 1.0839 1.0469 1.0783 1.0878 1.1453 2.9660 6.2111 7.4800 1.0589 1.0589 1.0591 1.0591 1.0585 1.0367 1.0592 1.0971 1.0997 1.1019 1.1034 1.1046 1.1047 1.1007 1.0992 1.0897 1.0923 1.0953 1.0648</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0010 0.0006 0.0036 0.0038 0.0071 0.0203 0.0184 0.0197 0.0609 0.1091 0.0938 0.1414 0.0343 0.1902 0.1952 0.3155 0.4601 0.3686 0.2833 0.1420 0.3794 0.5695 0.7638 0.8588 1.8532 1.0874 0.3231 0.3401 0.4010 1.4165 0.4924 0.5827 1.3882 0.8308 0.8543 0.6098 0.7334 1.8351 0.7846 1.7845 1.9789 2.1498 1.7016 0.9269 1.4956 1.8485 1.0103 1.1041 1.4365 1.4624 1.1265 1.2565 2.0581 1.2231 1.3517 1.0036 1.1386 1.0629 1.3667 1.5773 1.5078 1.6810 1.8158 1.3816 5.2540 3.8243 1.3489 1.3478 1.3565 1.3793 1.3445 1.3864 1.4115 1.4921 3.8675 9.1506 11.5557 5.4275 5.4317 5.4573 5.4915 5.4970 5.3941 5.5408 5.7580 5.8071 5.8767 5.9308 5.9932 6.0499 6.1048 6.1070 6.3005 6.3938 6.4924 7.6925</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.0039 0.0583 0.0208 0.0051 0.0035 0.0526 0.0108 0.0100 0.0474 0.3757 0.8647 1.6105 0.0218 0.2776 4.1389 0.1374 1.9023 1.1017 44.8141 109.5456 0.1731 21.6015 7.3680 10.8495 18.0756 6.0125 12.3450 0.0201 3.0347 26.3811 1.8825 31.3694 13.8742 10.7844 10.4911 3.0889 0.2497 1.4010 0.7351 17.0072 1.2358 1.7341 1.2915 1.2830 0.2508 16.6345 12.5441 208.6609 0.0398 20.7721 11.8349 0.4897 27.7433 0.9142 5.1976 0.2088 0.8732 0.1519 3.3008 11.6346 1.2192 0.3433 0.9211 11.0539 16.6544 11.7989 0.0674 0.0366 0.0238 1.0709 10.9291 2.8742 0.4535 27.2909 153.4569 10.0831 9.2053 1.9352 0.4486 22.1195 13.7399 96.2041 36.2552 91.9795 0.4469 0.4922 0.2752 0.4656 41.5434 109.3373 97.3217 54.2750 12.8078 2.9689 4.9054 58.4975</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">17 8 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:displacement" size="9792">0.04 -0.01 0.05 -0.01 0.01 -0.03 0.00 0.04 0.01 -0.02 -0.11 -0.02 -0.01 -0.06 -0.02 0.00 0.07 0.02 0.00 0.03 0.00 -0.02 -0.12 -0.02 0.00 0.02 -0.01 0.00 0.07 0.02 0.02 0.01 0.02 -0.02 0.03 -0.04 0.01 0.01 0.01 -0.03 0.02 -0.05 -0.01 0.01 -0.02 0.02 0.16 -0.11 0.00 0.11 0.16 0.02 -0.21 -0.21 -0.08 -0.26 0.12 -0.04 -0.14 0.07 0.00 -0.11 -0.12 -0.03 0.18 0.23 0.05 0.24 -0.15 0.02 0.06 0.07 0.00 0.09 -0.06 -0.08 -0.31 0.15 0.02 -0.24 -0.24 0.06 0.25 -0.15 -0.03 0.18 0.25 -0.01 -0.08 -0.01 0.03 0.01 0.05 -0.04 0.04 -0.07 -0.04 0.03 -0.08 0.00 0.00 -0.01 0.15 -0.07 0.06 -0.04 -0.09 -0.04 -0.02 0.09 0.00 -0.03 0.08 0.01 -0.02 0.13 0.00 -0.04 -0.07 0.00 -0.01 0.17 0.00 -0.05 -0.06 0.01 -0.02 0.11 -0.01 -0.06 -0.26 -0.01 0.06 0.06 0.02 -0.10 0.09 -0.05 0.05 -0.01 0.01 -0.11 0.02 -0.06 -0.03 -0.02 -0.03 -0.04 0.08 0.01 0.01 0.08 -0.01 -0.10 0.12 0.07 0.04 0.13 -0.04 0.00 0.12 0.01 -0.04 0.13 -0.01 0.03 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000041644 0.000000490 0.000040135</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-5.315544"
                        y3="0.390702"
                        z3="-1.069658"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.506454"
                        y3="0.139109"
                        z3="0.713071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.586485"
                        y3="-0.067057"
                        z3="-0.372884"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.069703"
                        y3="0.123752"
                        z3="0.14639"/>
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                        x3="5.028123"
                        y3="-0.045234"
                        z3="0.183539"/>
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                        id="a7"
                        x3="-0.015303"
                        y3="0.333476"
                        z3="1.239863"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.105196"
                        y3="-0.251545"
                        z3="-0.905984"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.426178"
                        y3="0.338582"
                        z3="0.671883"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.543665"
                        y3="-0.225369"
                        z3="-0.345667"/>
                  <atom elementType="C"
                        id="a11"
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                        y3="-0.867626"
                        z3="0.556676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.023678"
                        y3="1.535891"
                        z3="0.195345"/>
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                        x3="-3.443508"
                        y3="-0.849263"
                        z3="-0.018811"/>
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                        id="a14"
                        x3="-3.309301"
                        y3="1.543546"
                        z3="-0.380121"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.043393"
                        y3="0.340286"
                        z3="-0.496743"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.606742"
                        y3="-0.651814"
                        z3="1.485884"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.686717"
                        y3="1.104187"
                        z3="1.231885"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.407684"
                        y3="-1.033673"
                        z3="-0.888678"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.481377"
                        y3="0.721277"
                        z3="-1.147418"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.964005"
                        y3="0.914483"
                        z3="-0.623711"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.882158"
                        y3="-0.839265"
                        z3="-0.370405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.209383"
                        y3="0.921794"
                        z3="0.69809"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.136365"
                        y3="-0.833567"
                        z3="0.95782"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.186144"
                        y3="1.292691"
                        z3="1.756415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.089025"
                        y3="-0.465314"
                        z3="2.000221"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.99428"
                        y3="0.534934"
                        z3="-1.680354"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.92367"
                        y3="-1.218614"
                        z3="-1.4181"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.691057"
                        y3="-1.023226"
                        z3="0.406659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.759609"
                        y3="0.741949"
                        z3="0.146279"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.293252"
                        y3="-0.372502"
                        z3="-1.144916"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.741158"
                        y3="-1.811524"
                        z3="0.916301"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.472685"
                        y3="2.47983"
                        z3="0.280106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.772661"
                        y3="2.465306"
                        z3="-0.743878"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.717176"
                        y3="-0.518705"
                        z3="-1.084253"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.59149999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19ClO/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10,15H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,4,3,5,7,12,14,11,9,13,15,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:34ClOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s9;s1s11;s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
