<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141867</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-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="-3.4582"
                        y3="1.3963"
                        z3="0.8270"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.1618"
                        y3="1.0778"
                        z3="-0.3729"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.1140"
                        y3="-0.4255"
                        z3="-0.7130"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8395"
                        y3="1.6822"
                        z3="0.1412"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8480"
                        y3="-1.3650"
                        z3="0.4748"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2999"
                        y3="1.6040"
                        z3="-0.8849"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0589"
                        y3="-2.6363"
                        z3="0.1177"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.6472"
                        y3="2.1386"
                        z3="-0.3784"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3465"
                        y3="-2.4138"
                        z3="-0.4626"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3133"
                        y3="1.3713"
                        z3="0.7733"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2610"
                        y3="-1.5726"
                        z3="0.4331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1595"
                        y3="0.1458"
                        z3="0.3849"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4530"
                        y3="-1.0027"
                        z3="-0.3403"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.4614"
                        y3="1.6209"
                        z3="-1.2766"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3842"
                        y3="-0.5778"
                        z3="-1.5114"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.0755"
                        y3="-0.7142"
                        z3="-1.1596"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5495"
                        y3="1.1996"
                        z3="1.0782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.0017"
                        y3="2.7406"
                        z3="0.3852"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.8166"
                        y3="-1.6777"
                        z3="0.8868"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3475"
                        y3="-0.8464"
                        z3="1.2963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.0099"
                        y3="2.1994"
                        z3="-1.7604"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.4221"
                        y3="0.5857"
                        z3="-1.2484"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.6422"
                        y3="-3.2257"
                        z3="-0.6004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.9703"
                        y3="-3.2499"
                        z3="1.0229"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4899"
                        y3="3.1737"
                        z3="-0.0481"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.3457"
                        y3="2.1926"
                        z3="-1.2225"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.2567"
                        y3="-1.9538"
                        z3="-1.4523"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8173"
                        y3="-3.3903"
                        z3="-0.6314"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5874"
                        y3="1.1085"
                        z3="1.5476"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.0039"
                        y3="2.0723"
                        z3="1.2626"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.6186"
                        y3="-2.1809"
                        z3="1.2725"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.6956"
                        y3="-0.7542"
                        z3="0.8714"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6145"
                        y3="-0.2522"
                        z3="1.3011"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9931"
                        y3="0.4842"
                        z3="-0.2437"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.1768"
                        y3="-1.8089"
                        z3="-0.5143"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.1505"
                        y3="-0.6598"
                        z3="-1.3349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 23 Cl 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">179.58139999999997</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/C12H23Cl/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:36ClCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/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-31683.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=000141867.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000141867</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 3 4 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 13 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.795 1.542 1.5421 1.0961 1.5376 1.0924 1.0988 1.5353 1.0931 1.0982 1.5383 1.098 1.0928 1.5354 1.0978 1.0881 1.5367 1.0969 1.0972 1.5359 1.0978 1.097 1.5317 1.0951 1.0971 1.5391 1.0934 1.099 1.5309 1.0966 1.087 1.531 1.0977 1.0975 1.0973 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 1 3 3 4 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 13 13 33 11 11 11 12 12 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 14 4 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.0482 109.0807 105.4155 115.4064 108.0398 108.3633 115.5087 108.5319 108.5825 111.3365 107.7476 104.5321 113.1773 109.8892 108.9748 110.7015 107.8897 105.9152 114.4795 108.1345 111.7136 107.7127 109.3748 104.8967 114.393 108.0191 110.7489 107.8211 109.724 105.7128 115.9217 108.8591 108.1854 108.4759 108.5834 106.4122 116.9992 107.5655 108.7865 107.9128 108.993 106.0414 113.8737 109.094 108.7649 110.2895 108.8183 105.6652 116.5525 111.2954 106.7224 110.6306 105.9478 104.7859 111.9551 109.7349 109.7989 109.8336 109.1728 106.1779 117.5891 107.8172 108.459 108.3394 108.0887 105.9633 113.5309 108.6739 111.1274 108.7754 108.8383 105.5656</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">1 1 1 4 4 4 14 14 14 1 1 1 3 3 3 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-59.4718 174.7151 61.6424 64.4853 -61.3277 -174.4005 -174.082 60.1049 -52.9678 -173.4651 62.2148 -53.4279 62.0721 -62.248 -177.8907 -59.186 176.4939 60.8512 -147.7038 92.2377 -22.6979 -23.3388 -143.3973 101.667 90.7321 -29.3264 -144.262 -177.2868 62.6546 -52.6714 -53.4104 -173.469 71.2051 62.0582 -58.0004 -173.3264 60.4969 -62.0756 -177.3199 -179.2099 58.2176 -57.0268 -65.7325 171.695 56.4506 65.1243 -56.4337 -170.8798 -174.7067 63.7353 -50.7109 -60.033 178.409 63.9628 55.9695 -67.7065 177.4978 178.7439 55.0679 -59.7279 -66.0025 170.3215 55.5257 84.1688 -43.968 -157.741 -154.4547 77.4085 -36.3645 -39.7221 -167.8588 78.3681 -161.7447 76.0293 -40.314 -38.7188 -160.9448 82.7118 76.7566 -45.4693 -161.8127 -60.7337 176.5253 62.2056 67.7255 -55.0155 -169.3352 -179.2455 58.0135 -56.3062 163.4622 -75.3577 40.3807 -74.3682 46.8119 162.5503 41.6715 162.8516 -81.41 -56.8745 -177.9977 67.455 65.6001 -55.5232 -170.0705 179.9982 58.875 -55.6724</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 39681 LenC2= 7829 LenP2D= 26022.</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= 184 RedAO= T EigKep= 1.53D-03 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 7 out of a maximum of 216</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00256 0.00291 0.00299 0.00333 0.00442 0.00483 0.00787 0.00824 0.00943 0.01580 0.02059 0.02894 0.03157 0.03195 0.03287 0.03369 0.03484 0.03524 0.03644 0.03969 0.04291 0.04508 0.04581 0.04651 0.04677 0.04726 0.04751 0.04796 0.04804 0.04893 0.05438 0.05635 0.05900 0.07472 0.08150 0.08379 0.08541 0.08616 0.08622 0.08637 0.08686 0.08716 0.08899 0.09024 0.09037 0.09095 0.10150 0.10867 0.12077 0.12309 0.12404 0.12455 0.12598 0.12709 0.12722 0.13073 0.14756 0.14894 0.15550 0.17038 0.19787 0.21940 0.22049 0.22215 0.22670 0.23408 0.25407 0.27278 0.27822 0.28145 0.28484 0.28664 0.28805 0.28883 0.29047 0.29150 0.29448 0.30437 0.31727 0.33403 0.33810 0.33875 0.33894 0.33927 0.33930 0.33960 0.33970 0.33983 0.34001 0.34017 0.34037 0.34101 0.34114 0.34274 0.34289 0.34440 0.34477 0.34527 0.34670 0.34917 0.35177 0.35935</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.34080891D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134340 0.00000104 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000047 0.00000047</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">3.65040 2.90853 2.90908 2.08651 2.93558 2.09563 2.08995 2.93247 2.08822 2.09139 2.93720 2.08940 2.08838 2.93877 2.09755 2.08513 2.93722 2.09673 2.09616 2.94096 2.09679 2.09714 2.92600 2.09779 2.09516 2.94152 2.09304 2.09536 2.92609 2.09565 2.08538 2.93406 2.09801 2.09716 2.09598 2.09524 1.88863 1.87746 1.78052 2.04337 1.92448 1.92958 2.02556 1.85218 1.89317 1.91931 1.91717 1.84735 1.96476 1.90787 1.89453 1.92944 1.90778 1.85597 1.99617 1.89976 1.91754 1.90263 1.90552 1.83527 1.98765 1.89613 1.91625 1.88963 1.91281 1.85655 2.00954 1.90754 1.88735 1.89520 1.90369 1.85438 2.04184 1.88080 1.89336 1.89350 1.89463 1.85069 1.99739 1.90603 1.90151 1.89346 1.91879 1.84008 2.03635 1.91654 1.88157 1.92087 1.86155 1.83499 1.98698 1.92055 1.89346 1.91875 1.88962 1.84892 2.04257 1.88013 1.89085 1.89912 1.89046 1.85179 1.99252 1.91683 1.90496 1.89796 1.90245 1.84316 -1.06566 3.07981 1.10163 1.05797 -1.07975 -3.05793 -2.99947 1.14599 -0.83218 -3.03384 1.09802 -0.91951 1.11991 -1.03141 -3.04894 -1.10336 3.02850 1.01098 -2.54577 1.60500 -0.39599 -0.44381 -2.57622 1.70597 1.58258 -0.54984 -2.55083 -3.11210 1.06376 -0.95992 -0.97285 -3.08018 1.17933 1.06434 -1.04299 -3.06667 1.06823 -1.06981 -3.08136 -3.08410 1.06104 -0.95051 -1.08802 3.05712 1.04557 1.15433 -0.98315 -2.97961 -3.01789 1.12781 -0.86865 -0.99972 -3.13720 1.14953 0.99323 -1.13284 -3.13430 3.13788 1.01180 -0.98965 -1.13156 3.02555 1.02410 1.45759 -0.74295 -2.73314 -2.69470 1.38795 -0.60224 -0.69101 -2.89154 1.40145 -2.84042 1.27994 -0.73546 -0.70749 -2.87031 1.39748 1.29641 -0.86641 -2.88180 -1.04524 3.09304 1.09690 1.15314 -0.99177 -2.98791 3.13482 0.98991 -1.00623 2.83836 -1.30814 0.70479 -1.28104 0.85565 2.86858 0.73123 2.86792 -1.40233 -0.99217 -3.13914 1.14277 1.14294 -1.00403 -3.00531 -3.13451 1.00171 -0.99957</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="216">-0.00068 0.00028 0.00016 0.00006 0.00018 0.00000 0.00008 0.00020 0.00000 0.00009 0.00030 0.00005 0.00006 0.00012 0.00012 -0.00003 0.00014 0.00009 0.00004 0.00014 0.00007 0.00012 0.00005 -0.00002 0.00008 0.00018 0.00010 0.00003 0.00005 0.00013 -0.00003 0.00004 0.00006 0.00009 0.00009 0.00004 0.00018 0.00031 0.00009 0.00002 -0.00017 -0.00038 0.00012 0.00006 -0.00002 -0.00013 0.00001 -0.00005 0.00008 -0.00022 0.00022 0.00003 -0.00004 -0.00007 0.00035 -0.00020 -0.00011 -0.00017 0.00016 -0.00006 0.00003 0.00003 -0.00010 0.00007 0.00003 -0.00007 0.00042 0.00002 -0.00025 0.00021 -0.00034 -0.00010 0.00030 -0.00038 0.00025 -0.00010 0.00000 -0.00010 -0.00014 0.00001 0.00024 -0.00003 -0.00003 -0.00004 0.00026 0.00007 -0.00021 0.00005 -0.00018 -0.00004 0.00000 0.00016 -0.00018 0.00015 -0.00016 0.00003 0.00009 -0.00003 0.00005 -0.00020 0.00012 -0.00004 -0.00011 -0.00002 -0.00001 0.00020 -0.00007 0.00002 -0.00217 -0.00213 -0.00209 -0.00161 -0.00157 -0.00153 -0.00229 -0.00224 -0.00221 0.00079 0.00087 0.00095 0.00030 0.00038 0.00046 0.00088 0.00096 0.00103 -0.00046 -0.00033 -0.00008 -0.00040 -0.00027 -0.00002 -0.00052 -0.00039 -0.00015 0.00124 0.00110 0.00122 0.00102 0.00089 0.00100 0.00093 0.00080 0.00091 0.00264 0.00205 0.00230 0.00250 0.00191 0.00215 0.00242 0.00183 0.00207 -0.00100 -0.00076 -0.00057 -0.00088 -0.00065 -0.00046 -0.00091 -0.00067 -0.00048 -0.00112 -0.00098 -0.00107 -0.00063 -0.00050 -0.00059 -0.00082 -0.00069 -0.00078 0.00183 0.00149 0.00162 0.00145 0.00111 0.00124 0.00128 0.00094 0.00106 0.00094 0.00062 0.00060 0.00083 0.00051 0.00049 0.00075 0.00043 0.00041 -0.00139 -0.00116 -0.00113 -0.00104 -0.00081 -0.00077 -0.00116 -0.00093 -0.00089 -0.00128 -0.00111 -0.00111 -0.00096 -0.00079 -0.00078 -0.00093 -0.00076 -0.00075 0.00087 0.00082 0.00072 0.00072 0.00067 0.00058 0.00064 0.00059 0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="216">3.64972 2.90881 2.90924 2.08656 2.93577 2.09563 2.09002 2.93267 2.08822 2.09148 2.93750 2.08945 2.08844 2.93889 2.09767 2.08510 2.93736 2.09682 2.09620 2.94110 2.09686 2.09726 2.92606 2.09778 2.09524 2.94171 2.09315 2.09539 2.92615 2.09578 2.08534 2.93410 2.09807 2.09725 2.09607 2.09528 1.88881 1.87777 1.78061 2.04338 1.92431 1.92920 2.02568 1.85224 1.89314 1.91919 1.91718 1.84731 1.96483 1.90765 1.89475 1.92946 1.90774 1.85590 1.99651 1.89956 1.91743 1.90245 1.90568 1.83521 1.98768 1.89616 1.91615 1.88970 1.91284 1.85648 2.00996 1.90755 1.88711 1.89541 1.90335 1.85427 2.04214 1.88042 1.89361 1.89339 1.89463 1.85059 1.99725 1.90603 1.90175 1.89343 1.91876 1.84004 2.03662 1.91661 1.88137 1.92092 1.86137 1.83494 1.98698 1.92071 1.89327 1.91890 1.88945 1.84895 2.04266 1.88009 1.89089 1.89892 1.89058 1.85176 1.99242 1.91681 1.90494 1.89816 1.90237 1.84318 -1.06783 3.07768 1.09954 1.05636 -1.08132 -3.05946 -3.00176 1.14375 -0.83439 -3.03305 1.09889 -0.91856 1.12021 -1.03104 -3.04848 -1.10248 3.02946 1.01201 -2.54623 1.60468 -0.39607 -0.44421 -2.57649 1.70595 1.58206 -0.55023 -2.55097 -3.11086 1.06486 -0.95870 -0.97183 -3.07930 1.18033 1.06527 -1.04219 -3.06576 1.07088 -1.06776 -3.07906 -3.08160 1.06295 -0.94836 -1.08560 3.05894 1.04764 1.15333 -0.98391 -2.98018 -3.01878 1.12716 -0.86911 -1.00063 -3.13787 1.14904 0.99212 -1.13383 -3.13537 3.13724 1.01130 -0.99024 -1.13238 3.02486 1.02332 1.45942 -0.74146 -2.73153 -2.69324 1.38907 -0.60100 -0.68973 -2.89060 1.40251 -2.83948 1.28056 -0.73485 -0.70666 -2.86980 1.39797 1.29716 -0.86598 -2.88139 -1.04663 3.09188 1.09578 1.15210 -0.99258 -2.98868 3.13366 0.98898 -1.00712 2.83707 -1.30925 0.70369 -1.28200 0.85486 2.86780 0.73030 2.86717 -1.40308 -0.99130 -3.13832 1.14349 1.14366 -1.00336 -3.00473 -3.13387 1.00230 -0.99908</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">0.000140 0.000030 0.004935 0.001343</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">-7.664410e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 3 4 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 13 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9317 1.5391 1.5394 1.1041 1.5534 1.109 1.106 1.5518 1.105 1.1067 1.5543 1.1057 1.1051 1.5551 1.11 1.1034 1.5543 1.1095 1.1092 1.5563 1.1096 1.1098 1.5484 1.1101 1.1087 1.5566 1.1076 1.1088 1.5484 1.109 1.1035 1.5526 1.1102 1.1098 1.1091 1.1088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 1 3 3 4 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 13 13 33 11 11 11 12 12 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 4 14 4 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">108.2106 107.5706 102.0166 117.0764 110.2648 110.5567 116.0563 106.1222 108.4705 109.9686 109.8459 105.8454 112.5722 109.313 108.5484 110.5487 109.3075 106.3391 114.3719 108.8481 109.8671 109.0124 109.1785 105.1535 113.8838 108.6403 109.7931 108.2679 109.5958 106.3723 115.1382 109.2938 108.1374 108.587 109.0734 106.2479 116.9886 107.7619 108.4816 108.4893 108.5543 106.0369 114.4421 109.2072 108.9484 108.4873 109.9384 105.4287 116.6744 109.8099 107.8061 110.058 106.659 105.137 113.8453 110.0393 108.4872 109.9365 108.2672 105.9351 117.0305 107.7234 108.3375 108.8113 108.3156 106.1 114.1632 109.8264 109.1459 108.7452 109.0022 105.6051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">1 1 1 4 4 4 14 14 14 1 1 1 3 3 3 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-61.0576 176.4602 63.1189 60.6171 -61.8652 -175.2065 -171.8571 65.6606 -47.6807 -173.8263 62.9117 -52.684 64.1663 -59.0956 -174.6914 -63.2177 173.5203 57.9246 -145.8618 91.9598 -22.6884 -25.4284 -147.6068 97.7449 90.6751 -31.5033 -146.1516 -178.3101 60.9488 -54.9994 -55.7403 -176.4814 67.5704 60.9821 -59.759 -175.7072 61.2052 -61.2958 -176.5489 -176.7061 60.7929 -54.4602 -62.339 175.16 59.907 66.1381 -56.3303 -170.719 -172.9126 64.6189 -49.7698 -57.2798 -179.7483 65.863 56.9081 -64.9072 -179.5819 179.7871 57.9718 -56.703 -64.8334 173.3513 58.6765 83.5136 -42.5676 -156.5976 -154.3948 79.5239 -34.506 -39.5919 -165.6731 80.2969 -162.7443 73.3351 -42.1385 -40.536 -164.4565 80.0699 74.2789 -49.6416 -165.1153 -59.8877 177.2182 62.8478 66.0698 -56.8243 -171.1947 179.612 56.7179 -57.6525 162.6258 -74.951 40.3817 -73.3981 49.0251 164.3577 41.8967 164.3199 -80.3475 -56.8472 -179.8594 65.4756 65.4857 -57.5265 -172.1915 -179.594 57.3938</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.4582"
                                 y3="1.3963"
                                 z3="0.8270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.1618"
                                 y3="1.0778"
                                 z3="-0.3729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.1140"
                                 y3="-0.4255"
                                 z3="-0.7130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.8395"
                                 y3="1.6822"
                                 z3="0.1412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8480"
                                 y3="-1.3650"
                                 z3="0.4748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.2999"
                                 y3="1.6040"
                                 z3="-0.8849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0589"
                                 y3="-2.6363"
                                 z3="0.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.6472"
                                 y3="2.1386"
                                 z3="-0.3784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3465"
                                 y3="-2.4138"
                                 z3="-0.4626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3133"
                                 y3="1.3713"
                                 z3="0.7733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2610"
                                 y3="-1.5726"
                                 z3="0.4331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.1595"
                                 y3="0.1458"
                                 z3="0.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4530"
                                 y3="-1.0027"
                                 z3="-0.3403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.4614"
                                 y3="1.6209"
                                 z3="-1.2766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.3842"
                                 y3="-0.5778"
                                 z3="-1.5114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.0755"
                                 y3="-0.7142"
                                 z3="-1.1596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.5495"
                                 y3="1.1996"
                                 z3="1.0782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.0017"
                                 y3="2.7406"
                                 z3="0.3852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.8166"
                                 y3="-1.6777"
                                 z3="0.8868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3475"
                                 y3="-0.8464"
                                 z3="1.2963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.0099"
                                 y3="2.1994"
                                 z3="-1.7604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.4221"
                                 y3="0.5857"
                                 z3="-1.2484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.6422"
                                 y3="-3.2257"
                                 z3="-0.6004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.9703"
                                 y3="-3.2499"
                                 z3="1.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4899"
                                 y3="3.1737"
                                 z3="-0.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.3457"
                                 y3="2.1926"
                                 z3="-1.2225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.2567"
                                 y3="-1.9538"
                                 z3="-1.4523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8173"
                                 y3="-3.3903"
                                 z3="-0.6314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.5874"
                                 y3="1.1085"
                                 z3="1.5476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.0039"
                                 y3="2.0723"
                                 z3="1.2626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.6186"
                                 y3="-2.1809"
                                 z3="1.2725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.6956"
                                 y3="-0.7542"
                                 z3="0.8714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6145"
                                 y3="-0.2522"
                                 z3="1.3011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.9931"
                                 y3="0.4842"
                                 z3="-0.2437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.1768"
                                 y3="-1.8089"
                                 z3="-0.5143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.1505"
                                 y3="-0.6598"
                                 z3="-1.3349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 23 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">179.58139999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23Cl/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  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  H  1S|2S|15  H  1S|2S|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|35  H  1S|2S|36  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9778 -0.6217 -1.2545</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4232</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.0048 -89.3022 -89.7575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8427 4.1556 -2.2505</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.6500 3.0526 2.5973 3.8427 4.1556 -2.2505</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.7193 -23.4609 -15.2559 25.2871 -23.8753 -16.2302 19.2645 -7.9271 -6.0854 3.9738</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2775.3004 -1562.4279 -369.3229 137.9072 76.1405 78.9046 -28.1141 50.5346 -28.3796 -719.0526 -500.7743 -322.6748 -21.8379 27.6826 26.3831</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.53883"
                                 y3="1.432196"
                                 z3="0.889394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.157412"
                                 y3="1.073559"
                                 z3="-0.412358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.160812"
                                 y3="-0.435736"
                                 z3="-0.713909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.846649"
                                 y3="1.678323"
                                 z3="0.122397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.868413"
                                 y3="-1.372793"
                                 z3="0.490089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.312695"
                                 y3="1.590576"
                                 z3="-0.905365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.081709"
                                 y3="-2.662089"
                                 z3="0.123139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.663238"
                                 y3="2.155689"
                                 z3="-0.380851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.330971"
                                 y3="-2.424434"
                                 z3="-0.479972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.34131"
                                 y3="1.390003"
                                 z3="0.79217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="1.278179"
                                 y3="-1.589769"
                                 z3="0.416464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.209648"
                                 y3="0.155483"
                                 z3="0.411493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.497963"
                                 y3="-1.004184"
                                 z3="-0.336414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.515928"
                                 y3="1.639681"
                                 z3="-1.2899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.403462"
                                 y3="-0.592691"
                                 z3="-1.508626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 y3="-0.700169"
                                 z3="-1.167789">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.568628"
                                 y3="1.172706"
                                 z3="1.06482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.027786"
                                 y3="2.739294"
                                 z3="0.379987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.826867"
                                 y3="-1.657701"
                                 z3="0.961983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.315206"
                                 y3="-0.81975"
                                 z3="1.270732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.025911"
                                 y3="2.16114"
                                 z3="-1.813249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.449207"
                                 y3="0.543696"
                                 z3="-1.226146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.676667"
                                 y3="-3.262515"
                                 z3="-0.595604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.985485"
                                 y3="-3.280335"
                                 z3="1.039066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.490684"
                                 y3="3.204725"
                                 z3="-0.063198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.376887"
                                 y3="2.205703"
                                 z3="-1.229243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.228544"
                                 y3="-1.910275"
                                 z3="-1.458482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.794217"
                                 y3="-3.405293"
                                 z3="-0.709228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.579278"
                                 y3="1.101626"
                                 z3="1.542437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.011324"
                                 y3="2.099898"
                                 z3="1.318106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.621804"
                                 y3="-2.199024"
                                 z3="1.277015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.703623"
                                 y3="-0.752398"
                                 z3="0.848297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.658438"
                                 y3="-0.243008"
                                 z3="1.345507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.058008"
                                 y3="0.504545"
                                 z3="-0.213029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.237394"
                                 y3="-1.806413"
                                 z3="-0.536085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.171685"
                                 y3="-0.644469"
                                 z3="-1.333149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 23 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">179.58139999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23Cl/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:36ClCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.931707 0.000000 2.821114 1.539128 0.000000 2.810107 1.539416 2.625962 0.000000 3.289027 2.623465 1.553443 3.238597 0.000000 4.252116 2.571341 3.203254 1.551797 3.935237 0.000000 4.836089 3.924151 2.611850 4.346772 1.554297 4.592096 0.000000 5.403561 3.971066 4.631390 2.603972 5.067670 1.555131 5.567739 0.000000 5.632417 4.293317 3.196659 4.310713 2.623787 4.037524 1.554312 4.770983 0.000000 5.881095 4.667925 5.086325 3.270292 5.044409 2.652759 5.346411 1.556289 4.495524 0.000000 5.706095 4.425331 3.799500 3.909194 3.154924 3.576868 2.608635 3.848693 1.548375 3.185976 0.000000 6.884791 5.506990 5.518869 4.342369 5.303632 3.490837 5.141751 2.649532 3.967047 1.556588 2.603172 0.000000 6.624306 5.098559 4.708485 4.311935 4.459173 3.439750 3.971636 3.268568 2.594914 2.651484 1.548422 1.552638 0.000000 2.416340 1.104132 2.182940 2.186908 3.558460 2.855063 4.749620 4.307906 5.027708 5.290568 5.266524 6.154657 5.747892 0.000000 3.796112 2.132284 1.108959 2.850926 2.195359 2.841791 2.654918 4.269674 2.724274 4.821624 3.448381 5.052466 4.094451 2.503779 0.000000 2.990456 2.161160 1.105951 3.543165 2.191535 4.146861 3.118933 5.638191 3.930976 6.179794 4.771691 6.593088 5.701159 2.423198 1.767107 0.000000 2.986672 2.171663 2.878544 1.105036 2.915360 2.198403 3.981917 2.835039 4.016849 2.930750 3.385607 3.966983 4.013264 3.091075 3.230511 3.882474 0.000000 2.876342 2.162994 3.544175 1.106717 4.198576 2.183706 5.407755 2.856760 5.408312 3.652573 4.905058 4.963157 5.192087 2.492436 3.848392 4.319939 1.770316 0.000000 3.171692 3.129979 2.178404 3.969285 1.105663 4.888266 2.181291 6.042035 3.555145 6.002282 4.141691 6.326942 5.519669 4.005046 3.043721 2.355241 3.622351 4.786333 0.000000 3.187662 2.669593 2.191191 2.789012 1.105124 3.632511 2.183049 4.522399 2.889615 4.299086 2.836961 4.707831 4.142124 3.747982 2.790014 3.044485 2.137676 3.680059 1.755736 0.000000 4.532441 2.812869 3.568483 2.177430 4.624124 1.109974 5.314128 2.175462 4.785204 3.569865 4.539727 4.371307 4.279178 2.647028 3.117609 4.311505 3.100606 2.500965 5.515778 4.493912 0.000000 4.601019 2.781631 2.834409 2.187507 3.462623 1.103401 3.800175 2.187902 3.062769 2.893076 2.817275 3.233049 2.717528 3.161846 2.191701 3.793462 2.584602 3.095452 4.512950 3.347617 1.772003 0.000000 5.264331 4.366490 2.870378 5.061258 2.187818 5.254142 1.109540 6.368517 2.178614 6.302061 3.543088 6.047564 4.753396 5.021746 2.834821 3.002830 4.863738 6.115107 2.514849 3.095314 5.813559 4.405016 0.000000 5.361896 4.736712 3.542042 5.044586 2.172477 5.402949 1.109238 6.211461 2.184742 5.739388 2.893064 5.458739 4.382604 5.654458 3.726777 4.017936 4.472584 6.055750 2.455519 2.493364 6.226418 4.670411 1.774879 0.000000 5.417131 4.239386 5.197097 2.797763 5.704677 2.168497 6.408700 1.109575 5.762470 2.179090 4.823112 3.532428 4.336378 4.472930 4.988559 6.152765 3.105204 2.599179 6.582966 5.084171 2.509444 3.085158 7.220856 7.028685 0.000000 6.331085 4.744357 5.275745 3.535003 5.812427 2.178110 6.122599 1.109759 5.117162 2.180078 4.280318 2.754797 3.333943 4.925819 4.711698 6.230435 3.873740 3.803438 6.841522 5.388394 2.422837 2.545236 6.836242 6.822564 1.772868 0.000000 5.556775 3.961115 2.904769 4.066111 2.912568 3.545276 2.187124 4.444288 1.110104 4.518965 2.172528 4.080581 2.688922 4.490294 2.098091 3.585516 4.062919 5.155272 3.906147 3.319792 4.091863 2.474803 2.490570 3.096559 5.450050 4.648570 0.000000 6.688213 5.372184 4.189330 5.406218 3.557951 5.022852 2.182724 5.638044 1.108711 5.257619 2.190326 4.446285 2.967671 6.061848 3.657808 4.791584 5.095357 6.500926 4.354225 3.880069 5.726634 3.997593 2.477612 2.497895 6.677931 5.853079 1.765346 0.000000 5.170182 4.217211 4.630644 2.869533 4.372272 2.799114 4.822946 2.194798 4.252236 1.107590 2.932931 2.198256 2.967911 5.008228 4.590908 5.727764 2.201516 3.290902 5.231150 3.484759 3.846577 3.041940 5.849626 5.102252 2.647441 3.088264 4.461115 5.098886 0.000000 6.598041 5.546505 6.108152 4.060961 6.046241 3.533529 6.391978 2.169540 5.557604 1.108819 4.174973 2.154537 3.554757 6.128948 5.893283 7.196229 3.706737 4.195629 6.952040 5.219718 4.326873 3.931848 7.375298 6.708148 2.332593 2.627297 5.615585 6.271585 1.760008 0.000000 6.322037 5.276955 4.623976 4.739222 3.671992 4.564824 2.975708 4.659803 2.191817 3.692408 1.108972 2.968851 2.190537 6.200446 4.415012 5.553540 4.026361 5.675559 4.492544 3.244759 5.577422 3.894010 3.939241 2.832633 5.569010 5.123778 3.083422 2.466809 3.311578 4.518096 0.000000 4.772059 3.620621 3.278072 2.972992 2.669939 2.952573 2.712965 3.299794 2.167688 2.697231 1.103533 2.700965 2.164855 4.545265 3.165502 4.335330 2.317657 3.925431 3.646485 2.063651 4.003977 2.459249 3.748508 3.046299 4.136317 3.983259 2.624426 3.077652 2.164719 3.698892 1.766234 0.000000 7.403716 6.216715 6.175922 5.048101 5.705632 4.429723 5.460322 3.565793 4.377559 2.169731 2.888342 1.110220 2.180584 6.972279 5.821613 7.256968 4.466668 5.638000 6.648881 5.007529 5.380792 4.187059 6.430293 5.557452 4.309347 3.777287 4.733529 4.735582 2.483893 2.430786 2.824635 3.039346 0.000000 7.732259 6.244595 6.309417 5.054298 6.256297 3.960576 6.046261 2.913651 4.747734 2.177501 3.536929 1.109769 2.173758 6.757575 5.719279 7.354498 4.846143 5.586687 7.311462 5.729462 4.643579 3.748518 6.871943 6.428832 3.728884 2.598615 4.695456 5.117165 3.095524 2.446441 3.932506 3.736071 1.774127 0.000000 7.644462 6.116656 5.572344 5.408918 5.225929 4.497751 4.452124 4.266183 2.971935 3.575514 2.189248 2.178924 1.109143 6.748668 4.894538 6.497551 5.091548 6.300350 6.248327 4.996425 5.261773 3.711225 5.125599 4.741967 5.327863 4.161492 3.148774 2.924981 3.940342 4.329942 2.460001 3.073672 2.482318 2.473520 0.000000 6.470102 4.747690 4.381502 4.077293 4.491887 2.938413 4.095868 3.001046 2.698965 2.947004 2.180158 2.181987 1.108753 5.214683 3.579825 5.308606 4.069607 4.961986 5.592834 4.355379 3.564588 2.095261 4.712530 4.747938 4.110090 2.859438 2.322449 3.147832 3.415961 3.907135 3.087388 2.631647 3.089790 2.476514 1.766681 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8283772 0.4504903 0.3257078</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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8256 NPrTT= 39681 LenC2= 7815 LenP2D= 25860.</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= 184 RedAO= T EigKep= 1.66D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-930.005225733457</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.098479673942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093253940484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.367619173358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269139499416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.369829308176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002210134818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.371582833022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001753524845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.371700288028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117455006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.371704945387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004657359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.372023976879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319031492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.372024544751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000567871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.372024546486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.372024573346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.372024574234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.372024574250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.372024574259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-930.372024574</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.271266180908e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.147271496034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.308019415205e+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=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   939524096 MDV=   794552989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552989 LenY=   794518692</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.78124018e-01 -2.44606717e-01 -4.93552059e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030121252 0.006957222 0.027114658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029767323 -0.007298703 -0.024569058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006300841 0.001916300 0.003687130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000428716 -0.000507928 -0.003124423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002065870 -0.004117483 0.000540437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002005089 0.001617096 -0.001980904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135179 -0.001612416 -0.000338867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003308983 0.000766638 0.002285934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003186844 -0.002559466 0.005226837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006845257 0.002065783 -0.000524091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367870 -0.001972010 -0.008046736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002807111 -0.000177776 0.000881702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002712770 -0.000304552 0.004274532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028906 0.003481233 -0.004792343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008642746 0.000839532 -0.004620538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005701403 0.001078330 -0.003102835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000935438 -0.004814066 0.006700018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003181515 0.005634359 0.002167619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004530853 -0.000907764 0.003459061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004282761 0.005683573 0.004481055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002350960 0.004197441 -0.006987844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000839067 -0.010055179 -0.001964462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004491451 -0.005107996 -0.004918043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000385234 -0.004630471 0.006469954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986094 0.007775288 0.001511260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005439628 0.000090268 -0.005796091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000768785 0.005540651 -0.007451940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002469488 -0.006922067 -0.002756732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007270844 -0.002379874 0.004804097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004146019 0.003829104 0.004307768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002493841 -0.003724364 0.006374358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005871844 0.007891148 0.003183176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003751829 -0.002300339 0.007082513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006284547 0.003298739 -0.003952555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005931121 -0.004967389 -0.002447008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005133723 0.001697138 -0.007177638</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030121252</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006885585</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">-930.382092032858</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.382105895134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013862276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.382105838065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.382105987258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.382105991035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.382105991458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.382105991519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-930.382105992</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.263325067897e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.119995011237e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.294875830337e+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=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   939524096 MDV=   794552989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552989 LenY=   794518692</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=  17020 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="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-100.666125 -9.956896 -9.899994 -9.899439 -9.896631 -9.893799 -9.890136 -9.889666 -9.889539 -9.889061 -9.888305 -9.887659 -9.884588 -9.144944 -6.970011 -6.957442 -6.957356 -0.768842 -0.732509 -0.720266 -0.699867 -0.668966 -0.659917 -0.606921 -0.600219 -0.558819 -0.535156 -0.510400 -0.494854 -0.482301 -0.438803 -0.421928 -0.411716 -0.402947 -0.395340 -0.379732 -0.372680 -0.367356 -0.360799 -0.339902 -0.338200 -0.328074 -0.322146 -0.319060 -0.309818 -0.293198 -0.291057 -0.284974 -0.280077 -0.276605 -0.272694 -0.262189 -0.260899 -0.258864 -0.236539 -0.235496 -0.020125 0.064209 0.070433 0.081817 0.090311 0.094083 0.108886 0.111734 0.123324 0.126011 0.129627 0.134683 0.140176 0.148837 0.151258 0.155473 0.162294 0.167030 0.173394 0.177428 0.181211 0.187416 0.193007 0.205353 0.207339 0.209890 0.212909 0.217077 0.225577 0.226206 0.238708 0.244656 0.247540 0.254584 0.263803 0.271056 0.284424 0.296416 0.303778 0.312831 0.316547 0.322892 0.330895 0.338861 0.346341 0.352838 0.366482 0.375212 0.383675 0.396704 0.410318 0.414029 0.419765 0.440020 0.444447 0.454466 0.464465 0.472639 0.476837 0.486424 0.506261 0.514563 0.521712 0.533259 0.561951 0.565622 0.587743 0.601916 0.615203 0.644146 0.655799 0.720093 0.738398 0.761525 0.772857 0.817227 0.876133 0.891795 0.912135 0.919444 0.925287 0.941765 0.969888 0.997063 1.007835 1.014985 1.030294 1.041244 1.062376 1.079564 1.091477 1.107678 1.109063 1.114222 1.126524 1.148563 1.158360 1.177014 1.192673 1.197700 1.251109 1.252894 1.279869 1.315675 1.338799 1.356944 1.379483 1.422788 1.457976 1.498026 1.549430 5.932390 5.942203 5.961467 8.739399 22.464340 22.511367 22.531112 22.590375 22.602795 22.653412 22.661743 22.669105 22.671808 22.679447 22.692367 22.695378 217.618745</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">137.017075 15.959799 15.957477 15.957294 15.957867 15.958717 15.958812 15.959157 15.958380 15.958338 15.958284 15.958317 15.957764 21.398194 20.480433 20.496731 20.496903 1.771680 1.453351 1.331178 1.984513 1.405994 1.789793 1.421962 1.527810 1.274764 1.470924 1.243044 1.313402 1.268796 0.860644 0.951487 0.998240 0.956669 1.024316 1.141839 1.053229 1.231828 1.081196 1.172957 1.192947 1.123840 1.268221 1.215001 1.248502 1.134525 1.304365 1.482637 1.193256 1.266829 1.223581 1.215464 1.261762 1.339792 2.301868 2.274507 2.404335 1.037626 1.149416 1.031743 1.037660 0.915782 1.105717 1.156546 1.133417 0.986178 1.029481 1.217632 1.148550 1.238934 1.191877 1.236536 1.235823 1.294121 1.255865 1.269880 1.187065 1.376690 1.172363 1.370207 1.186388 1.237969 1.212767 1.332536 1.257124 1.379984 1.364428 1.499143 1.300025 1.453065 1.192040 1.236151 1.138462 1.444510 1.438466 1.335753 1.597439 1.324509 1.459207 1.492847 1.640754 1.633546 1.808039 1.931831 1.799731 1.789037 2.264067 2.080037 2.466166 2.398601 2.144550 2.317683 2.363903 2.014019 2.390915 1.985358 2.353851 2.013492 2.300247 2.070037 1.577546 1.770274 1.939365 1.937086 1.669947 2.033883 2.160360 2.407001 2.413086 2.539280 2.780735 2.320555 3.002463 2.781910 3.008035 2.880894 2.972577 2.988442 3.039192 3.084422 3.005745 3.071273 3.062673 3.104762 2.684993 2.967735 3.105574 2.677690 2.664376 2.833434 2.671200 2.705130 2.684060 2.702181 2.749826 2.733862 2.722588 2.765899 2.798513 2.753365 2.776713 2.767172 2.816726 2.788936 2.908798 2.859209 2.904301 16.527556 16.527493 16.568627 34.782867 57.420430 57.418468 57.420273 57.410961 57.410428 57.391149 57.390914 57.387430 57.372629 57.383558 57.370601 57.378920 561.780134</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.263325067897D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1493.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T16:12:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.034044 -0.452314 -0.389852 -0.339980 -0.403706 -0.403601 -0.416073 -0.391079 -0.394605 -0.404599 -0.399143 -0.417737 -0.391043 0.270928 0.218561 0.231079 0.217345 0.218789 0.225171 0.210871 0.202010 0.230660 0.201740 0.200520 0.188401 0.199226 0.181882 0.207099 0.208768 0.196398 0.214995 0.220042 0.195912 0.202980 0.201959 0.192441</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.89380 -9.89014 -9.88967 -9.88954 -9.88906 -9.88831 -9.88766 -9.88459 -9.14494 -6.97001 -6.95744 -6.95736 -0.76884 -0.73251 -0.72027 -0.69987 -0.66897 -0.65992 -0.60692 -0.60022 -0.55882 -0.53516 -0.51040 -0.49485 -0.48230 -0.43880 -0.42193 -0.41172 -0.40295 -0.39534 -0.37973 -0.37268 -0.36736 -0.36080 -0.33990 -0.33820 -0.32807 -0.32215 -0.31906 -0.30982 -0.29320 -0.29106 -0.28497 -0.28008 -0.27660 -0.27269 -0.26219 -0.26090 -0.25886 -0.23654 -0.23550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.02012 0.06421 0.07043 0.08182 0.09031 0.09408 0.10889 0.11173 0.12332 0.12601 0.12963 0.13468 0.14018 0.14884 0.15126 0.15547 0.16229 0.16703 0.17339 0.17743 0.18121 0.18742 0.19301 0.20535 0.20734 0.20989 0.21291 0.21708 0.22558 0.22621 0.23871 0.24466 0.24754 0.25458 0.26380 0.27106 0.28442 0.29642 0.30378 0.31283 0.31655 0.32289 0.33090 0.33886 0.34634 0.35284 0.36648 0.37521 0.38368 0.39670 0.41032 0.41403 0.41976 0.44002 0.44445 0.45447 0.46447 0.47264 0.47684 0.48642 0.50626 0.51456 0.52171 0.53326 0.56195 0.56562 0.58774 0.60192 0.61520 0.64415 0.65580 0.72009 0.73840 0.76152 0.77286 0.81723 0.87613 0.89180 0.91213 0.91944 0.92529 0.94176 0.96989 0.99706 1.00784 1.01499 1.03029 1.04124 1.06238 1.07956 1.09148 1.10768 1.10906 1.11422 1.12652 1.14856 1.15836 1.17701 1.19267 1.19770 1.25111 1.25289 1.27987 1.31568 1.33880 1.35694 1.37948 1.42279 1.45798 1.49803 1.54943 5.93239 5.94220 5.96147 8.73940 22.46434 22.51137 22.53111 22.59038 22.60279 22.65341 22.66174 22.66910 22.67181 22.67945 22.69237 22.69538 217.61874</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-100.66612 -9.95690 -9.89999 -9.89944 -9.89663 -9.89380 -9.89014 -9.88967 -9.88954 -9.88906 -9.88831 -9.88766 -9.88459 -9.14494 -6.97001 -6.95744 -6.95736 -0.76884 -0.73251 -0.72027 -0.69987 -0.66897 -0.65992 -0.60692 -0.60022 -0.55882 -0.53516 -0.51040 -0.49485 -0.48230 -0.43880 -0.42193 -0.41172 -0.40295 -0.39534 -0.37973 -0.37268 -0.36736 -0.36080 -0.33990 -0.33820 -0.32807 -0.32215 -0.31906 -0.30982 -0.29320 -0.29106 -0.28497 -0.28008 -0.27660 -0.27269 -0.26219 -0.26090 -0.25886 -0.23654 -0.23550 -0.02012 0.06421 0.07043 0.08182 0.09031 0.09408 0.10889 0.11173 0.12332 0.12601 0.12963 0.13468 0.14018 0.14884 0.15126 0.15547 0.16229 0.16703 0.17339 0.17743 0.18121 0.18742 0.19301 0.20535 0.20734 0.20989 0.21291 0.21708 0.22558 0.22621 0.23871 0.24466 0.24754 0.25458 0.26380 0.27106 0.28442 0.29642 0.30378 0.31283 0.31655 0.32289 0.33090 0.33886 0.34634 0.35284 0.36648 0.37521 0.38368 0.39670 0.41032 0.41403 0.41976 0.44002 0.44445 0.45447 0.46447 0.47264 0.47684 0.48642 0.50626 0.51456 0.52171 0.53326 0.56195 0.56562 0.58774 0.60192 0.61520 0.64415 0.65580 0.72009 0.73840 0.76152 0.77286 0.81723 0.87613 0.89180 0.91213 0.91944 0.92529 0.94176 0.96989 0.99706 1.00784 1.01499 1.03029 1.04124 1.06238 1.07956 1.09148 1.10768 1.10906 1.11422 1.12652 1.14856 1.15836 1.17701 1.19267 1.19770 1.25111 1.25289 1.27987 1.31568 1.33880 1.35694 1.37948 1.42279 1.45798 1.49803 1.54943 5.93239 5.94220 5.96147 8.73940 22.46434 22.51137 22.53111 22.59038 22.60279 22.65341 22.66174 22.66910 22.67181 22.67945 22.69237 22.69538 217.61874</array>
                        <matrix cols="184"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="184">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00105 0.00000 0.00000 0.01879 0.01082 0.00015 0.02115 -0.00126 0.01615 -0.00158 0.00797 -0.00011 -0.00661 -0.00283 -0.00377 0.00310 -0.00053 0.00219 0.00399 -0.00047 0.00181 -0.00354 -0.00022 -0.00412 -0.00019 -0.00041 0.00045 -0.00075 0.00226 0.00124 0.00094 -0.00002 -0.00039 0.00103 -0.00003 0.00066 0.00008 -0.00010 0.00018 0.00000 0.00002 0.00005 -0.00889 0.00028 0.00027 -0.00058 0.00396 -0.00089 -0.00166 -0.00123 0.00016 -0.00112 0.00116 -0.00015 0.00103 0.00084 -0.00126 -0.00075 0.00009 -0.00058 -0.00013 -0.00192 -0.00053 0.00034 0.00097 0.00061 -0.00234 0.00053 -0.00118 0.00084 -0.00079 0.00142 0.00159 -0.00129 -0.00007 -0.00192 -0.00104 -0.00270 0.00077 0.00150 -0.00130 -0.00448 0.00276 -0.00193 0.00086 -0.00051 0.00119 -0.00026 -0.00180 0.00301 0.00370 -0.00370 0.00350 0.00307 0.00046 0.00273 -0.00273 -0.00732 -0.00237 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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  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  H  1S|2S|15  H  1S|2S|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|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74382 1.22405 0.97404 1.01201 1.07698 0.93434 1.79246 1.80168 1.79344 0.22886 0.22800 0.22874 0.78404 0.90294 0.79737 0.80038 0.98035 0.80133 1.17461 0.81389 0.73068 0.75867 0.78251 0.90903 0.80662 0.10500 0.12733 0.17568 1.17429 0.81422 0.72356 0.62889 0.93078 0.84188 0.88864 0.19124 0.02738 0.15539 1.17429 0.81421 0.72434 0.61140 0.84608 0.91953 0.89662 0.01462 0.18804 0.15026 1.17429 0.81425 0.72256 0.63567 0.91243 0.86785 0.87522 0.17301 0.07633 0.14051 1.17429 0.81420 0.72221 0.63831 0.85362 0.92165 0.87964 0.06443 0.17424 0.15148 1.17432 0.81423 0.72299 0.63545 0.86196 0.87542 0.90725 0.09414 0.13967 0.17829 1.17432 0.81423 0.72316 0.63963 0.86919 0.89289 0.88345 0.09761 0.16069 0.12693 1.17431 0.81423 0.72333 0.63017 0.86153 0.90470 0.88209 0.07418 0.16210 0.15539 1.17431 0.81426 0.72208 0.63852 0.89582 0.87473 0.87805 0.12897 0.11050 0.15628 1.17428 0.81423 0.72324 0.61696 0.87644 0.90333 0.88122 0.08240 0.15259 0.16067 1.17433 0.81423 0.72416 0.62817 0.88028 0.86031 0.90122 0.17136 0.08496 0.16275 1.17431 0.81423 0.72309 0.63079 0.88299 0.88194 0.88484 0.10525 0.11956 0.16147 0.51445 0.22311 0.51272 0.27977 0.51334 0.25453 0.51404 0.27478 0.51145 0.26673 0.51427 0.26020 0.51662 0.28059 0.51417 0.28684 0.51985 0.25971 0.51427 0.28715 0.51373 0.28863 0.51389 0.29757 0.51344 0.29149 0.51543 0.31384 0.51434 0.28195 0.51583 0.28462 0.51483 0.29067 0.51429 0.27552 0.52033 0.27408 0.51407 0.29341 0.51448 0.28777 0.51458 0.28720 0.51619 0.30152</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.104850 -0.384021 -0.376261 -0.339389 -0.392132 -0.394079 -0.403710 -0.382097 -0.382028 -0.393518 -0.385373 -0.401767 -0.378486 0.262442 0.207504 0.232132 0.211187 0.221826 0.225535 0.202791 0.198988 0.220442 0.198577 0.197636 0.188533 0.195071 0.170727 0.203707 0.199549 0.194497 0.210197 0.205591 0.192523 0.197748 0.198221 0.182284</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">9.33969778e-01 -2.96501656e-01 -5.91160024e-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">2.3739 -0.7536 -1.5026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.7587 -89.5216 -90.1159</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8271 5.0758 -2.6288</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.6267 3.6105 3.0161 4.8271 5.0758 -2.6288</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.6912 -24.7917 -17.1992 26.9229 -27.2911 -19.4768 20.2803 -8.1839 -7.2720 5.6891</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2895.2386 -1582.7558 -386.4179 156.5976 95.3043 87.4053 -32.3366 59.8134 -34.2963 -743.5551 -519.3316 -328.7424 -27.1441 31.6134 28.5764</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">-930.382106</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.08E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.737E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.9267553,2.684335,2.2424204,3.5888593,3.7737618,-1.9544349</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H23Cl1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9339698 -0.2965017 -0.59116</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.5388302"
                        y3="1.43219635"
                        z3="0.88939382">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018063 -0.000001529 -0.000073824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000086256 0.000007462 0.000110202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000060824 0.000004342 -0.000032755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015247 0.000004747 -0.000004398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005002 -0.000029871 0.000017149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007889 0.000036797 -0.000037232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020548 0.000009686 -0.000049041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015183 -0.000047291 0.000017572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014699 -0.000049391 0.000004987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010280 0.000017584 0.000006607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010264 0.000009379 0.000013928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001547 0.000004913 -0.000013474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000047189 -0.000011699 0.000042753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017811 0.000007797 -0.000029964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014976 -0.000007709 -0.000014022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010456 -0.000000982 -0.000014427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014042 -0.000016914 0.000005753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003671 0.000022014 0.000010165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008352 0.000000869 -0.000003460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006745 0.000043651 0.000001143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007847 0.000016146 -0.000043889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000023804 0.000037044 0.000015755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000027978 -0.000026959 -0.000018604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002347 -0.000006829 0.000014409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022088 0.000024441 -0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000058538 0.000018805 -0.000023017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000018610 -0.000011821 -0.000000117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000031537 -0.000012971 -0.000013009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000062171 -0.000022614 0.000037688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006877 0.000009416 0.000005856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000009785 -0.000013801 0.000051545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002824 0.000019643 -0.000003899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002928 -0.000016679 0.000026502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000039652 0.000015109 -0.000008060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000018830 -0.000033651 0.000002610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000012185 0.000000867 -0.000000593</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.15741247"
                        y3="1.073559"
                        z3="-0.41235812"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.16081246"
                        y3="-0.43573591"
                        z3="-0.71390918"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.84664923"
                        y3="1.67832295"
                        z3="0.12239707"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8684135"
                        y3="-1.372793"
                        z3="0.49008947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.31269541"
                        y3="1.59057635"
                        z3="-0.90536492"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.08170893"
                        y3="-2.66208864"
                        z3="0.1231393"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66323796"
                        y3="2.15568878"
                        z3="-0.38085116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.33097079"
                        y3="-2.42443358"
                        z3="-0.47997212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.34131004"
                        y3="1.39000292"
                        z3="0.79216957"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.27817876"
                        y3="-1.5897693"
                        z3="0.41646373"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20964814"
                        y3="0.15548284"
                        z3="0.41149319"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.49796344"
                        y3="-1.00418354"
                        z3="-0.33641386"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.51592755"
                        y3="1.63968146"
                        z3="-1.28989967"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.40346203"
                        y3="-0.59269107"
                        z3="-1.50862608"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.13405296"
                        y3="-0.70016858"
                        z3="-1.16778875"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.56862827"
                        y3="1.17270638"
                        z3="1.0648199"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.02778602"
                        y3="2.73929432"
                        z3="0.37998702"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.82686713"
                        y3="-1.65770115"
                        z3="0.96198336"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.31520589"
                        y3="-0.81974989"
                        z3="1.27073241"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02591072"
                        y3="2.16114025"
                        z3="-1.81324933"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.44920672"
                        y3="0.54369644"
                        z3="-1.22614599"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.67666657"
                        y3="-3.26251476"
                        z3="-0.59560428"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.9854846"
                        y3="-3.28033503"
                        z3="1.03906588"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.49068442"
                        y3="3.20472532"
                        z3="-0.06319801"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.37688687"
                        y3="2.20570301"
                        z3="-1.22924268"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.22854437"
                        y3="-1.91027523"
                        z3="-1.45848208"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.7942167"
                        y3="-3.40529285"
                        z3="-0.70922764"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.57927824"
                        y3="1.10162589"
                        z3="1.54243747"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.01132416"
                        y3="2.09989832"
                        z3="1.31810582"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.62180396"
                        y3="-2.19902392"
                        z3="1.27701493"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.70362262"
                        y3="-0.75239848"
                        z3="0.84829737"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.65843752"
                        y3="-0.24300838"
                        z3="1.34550705"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.05800817"
                        y3="0.504545"
                        z3="-0.21302913"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.23739418"
                        y3="-1.80641305"
                        z3="-0.53608507"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.17168459"
                        y3="-0.64446921"
                        z3="-1.33314931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">179.58139999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H23Cl/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:36ClCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141867</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H23Cl)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.53883"
                        y3="1.4322"
                        z3="0.88939"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.15741"
                        y3="1.07356"
                        z3="-0.41236"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.16081"
                        y3="-0.43574"
                        z3="-0.71391"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.84665"
                        y3="1.67832"
                        z3="0.1224"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.86841"
                        y3="-1.37279"
                        z3="0.49009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3127"
                        y3="1.59058"
                        z3="-0.90537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.08171"
                        y3="-2.66209"
                        z3="0.12314"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66324"
                        y3="2.15569"
                        z3="-0.38085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.33097"
                        y3="-2.42443"
                        z3="-0.47997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.34131"
                        y3="1.3900"
                        z3="0.79217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.27818"
                        y3="-1.58977"
                        z3="0.41646"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.20965"
                        y3="0.15548"
                        z3="0.41149"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.49796"
                        y3="-1.00418"
                        z3="-0.33641"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.51593"
                        y3="1.63968"
                        z3="-1.2899"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.40346"
                        y3="-0.59269"
                        z3="-1.50863"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.13405"
                        y3="-0.70017"
                        z3="-1.16779"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.56863"
                        y3="1.17271"
                        z3="1.06482"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.02779"
                        y3="2.73929"
                        z3="0.37999"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.82687"
                        y3="-1.6577"
                        z3="0.96198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.31521"
                        y3="-0.81975"
                        z3="1.27073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02591"
                        y3="2.16114"
                        z3="-1.81325"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.44921"
                        y3="0.5437"
                        z3="-1.22615"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.67667"
                        y3="-3.26252"
                        z3="-0.5956"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.98549"
                        y3="-3.28034"
                        z3="1.03907"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.49068"
                        y3="3.20473"
                        z3="-0.0632"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.37689"
                        y3="2.2057"
                        z3="-1.22924"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.22854"
                        y3="-1.91028"
                        z3="-1.45848"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.79422"
                        y3="-3.40529"
                        z3="-0.70923"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.57928"
                        y3="1.10163"
                        z3="1.54244"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.01132"
                        y3="2.0999"
                        z3="1.31811"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.6218"
                        y3="-2.19902"
                        z3="1.27702"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.70362"
                        y3="-0.7524"
                        z3="0.8483"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.65844"
                        y3="-0.24301"
                        z3="1.34551"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.05801"
                        y3="0.50455"
                        z3="-0.21303"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.23739"
                        y3="-1.80641"
                        z3="-0.53609"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.17169"
                        y3="-0.64447"
                        z3="-1.33315"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 23 Cl 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">179.58139999999997</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/C12H23Cl/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:36ClCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/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-16252.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=000141867-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000141867</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000482 0.000124 0.094336 0.028631</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.041076e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">968.4045890011</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.53883"
                                 y3="1.432196"
                                 z3="0.889394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.157412"
                                 y3="1.073559"
                                 z3="-0.412358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.160812"
                                 y3="-0.435736"
                                 z3="-0.713909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.846649"
                                 y3="1.678323"
                                 z3="0.122397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.868413"
                                 y3="-1.372793"
                                 z3="0.490089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.312695"
                                 y3="1.590576"
                                 z3="-0.905365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.081709"
                                 y3="-2.662089"
                                 z3="0.123139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.663238"
                                 y3="2.155689"
                                 z3="-0.380851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.330971"
                                 y3="-2.424434"
                                 z3="-0.479972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.34131"
                                 y3="1.390003"
                                 z3="0.79217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.278179"
                                 y3="-1.589769"
                                 z3="0.416464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.209648"
                                 y3="0.155483"
                                 z3="0.411493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.497963"
                                 y3="-1.004184"
                                 z3="-0.336414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.515928"
                                 y3="1.639681"
                                 z3="-1.2899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.403462"
                                 y3="-0.592691"
                                 z3="-1.508626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.134053"
                                 y3="-0.700169"
                                 z3="-1.167789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.568628"
                                 y3="1.172706"
                                 z3="1.06482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.027786"
                                 y3="2.739294"
                                 z3="0.379987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.826867"
                                 y3="-1.657701"
                                 z3="0.961983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.315206"
                                 y3="-0.81975"
                                 z3="1.270732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.025911"
                                 y3="2.16114"
                                 z3="-1.813249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.449207"
                                 y3="0.543696"
                                 z3="-1.226146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.676667"
                                 y3="-3.262515"
                                 z3="-0.595604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.985485"
                                 y3="-3.280335"
                                 z3="1.039066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.490684"
                                 y3="3.204725"
                                 z3="-0.063198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.376887"
                                 y3="2.205703"
                                 z3="-1.229243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.228544"
                                 y3="-1.910275"
                                 z3="-1.458482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.794217"
                                 y3="-3.405293"
                                 z3="-0.709228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.579278"
                                 y3="1.101626"
                                 z3="1.542437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.011324"
                                 y3="2.099898"
                                 z3="1.318106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.621804"
                                 y3="-2.199024"
                                 z3="1.277015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.703623"
                                 y3="-0.752398"
                                 z3="0.848297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.658438"
                                 y3="-0.243008"
                                 z3="1.345507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.058008"
                                 y3="0.504545"
                                 z3="-0.213029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.237394"
                                 y3="-1.806413"
                                 z3="-0.536085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.171685"
                                 y3="-0.644469"
                                 z3="-1.333149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 23 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">179.58139999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23Cl/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:36ClCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.931708 0.000000 2.821114 1.539128 0.000000 2.810107 1.539416 2.625962 0.000000 3.289027 2.623465 1.553443 3.238597 0.000000 4.252116 2.571340 3.203253 1.551797 3.935236 0.000000 4.836089 3.924151 2.611850 4.346772 1.554297 4.592096 0.000000 5.403561 3.971066 4.631390 2.603972 5.067670 1.555132 5.567740 0.000000 5.632417 4.293318 3.196659 4.310714 2.623787 4.037524 1.554313 4.770984 0.000000 5.881095 4.667925 5.086325 3.270292 5.044409 2.652760 5.346411 1.556289 4.495524 0.000000 5.706094 4.425330 3.799499 3.909194 3.154923 3.576868 2.608636 3.848693 1.548375 3.185976 0.000000 6.884791 5.506989 5.518869 4.342368 5.303632 3.490837 5.141751 2.649531 3.967047 1.556588 2.603171 0.000000 6.624305 5.098559 4.708484 4.311935 4.459172 3.439750 3.971636 3.268568 2.594913 2.651485 1.548421 1.552639 0.000000 2.416340 1.104132 2.182940 2.186908 3.558460 2.855063 4.749620 4.307907 5.027708 5.290569 5.266524 6.154657 5.747892 0.000000 3.796112 2.132284 1.108959 2.850926 2.195359 2.841791 2.654918 4.269674 2.724274 4.821624 3.448381 5.052465 4.094450 2.503778 0.000000 2.990456 2.161160 1.105952 3.543165 2.191535 4.146860 3.118933 5.638191 3.930976 6.179794 4.771691 6.593088 5.701159 2.423198 1.767107 0.000000 2.986672 2.171663 2.878543 1.105036 2.915360 2.198403 3.981918 2.835039 4.016849 2.930750 3.385606 3.966982 4.013264 3.091076 3.230511 3.882475 0.000000 2.876342 2.162993 3.544174 1.106717 4.198575 2.183706 5.407755 2.856760 5.408312 3.652573 4.905058 4.963156 5.192087 2.492436 3.848391 4.319939 1.770316 0.000000 3.171691 3.129978 2.178403 3.969285 1.105663 4.888266 2.181291 6.042035 3.555145 6.002282 4.141691 6.326942 5.519668 4.005045 3.043721 2.355241 3.622350 4.786332 0.000000 3.187661 2.669592 2.191191 2.789012 1.105124 3.632510 2.183049 4.522399 2.889615 4.299086 2.836961 4.707831 4.142124 3.747982 2.790014 3.044485 2.137676 3.680059 1.755735 0.000000 4.532441 2.812868 3.568483 2.177429 4.624123 1.109974 5.314128 2.175462 4.785204 3.569865 4.539726 4.371306 4.279177 2.647028 3.117609 4.311506 3.100606 2.500965 5.515778 4.493911 0.000000 4.601020 2.781631 2.834409 2.187508 3.462623 1.103401 3.800175 2.187902 3.062769 2.893076 2.817274 3.233049 2.717528 3.161846 2.191701 3.793463 2.584602 3.095452 4.512950 3.347617 1.772003 0.000000 5.264331 4.366490 2.870378 5.061258 2.187817 5.254142 1.109540 6.368518 2.178614 6.302062 3.543088 6.047564 4.753396 5.021746 2.834821 3.002830 4.863738 6.115107 2.514849 3.095313 5.813559 4.405016 0.000000 5.361895 4.736712 3.542042 5.044586 2.172476 5.402949 1.109238 6.211462 2.184742 5.739388 2.893064 5.458739 4.382604 5.654458 3.726777 4.017936 4.472584 6.055750 2.455518 2.493364 6.226417 4.670411 1.774879 0.000000 5.417130 4.239385 5.197096 2.797762 5.704676 2.168497 6.408700 1.109574 5.762470 2.179090 4.823112 3.532428 4.336378 4.472930 4.988558 6.152764 3.105204 2.599179 6.582965 5.084170 2.509444 3.085158 7.220856 7.028684 0.000000 6.331085 4.744356 5.275745 3.535003 5.812427 2.178111 6.122599 1.109759 5.117162 2.180079 4.280318 2.754797 3.333943 4.925820 4.711698 6.230436 3.873741 3.803438 6.841522 5.388394 2.422837 2.545236 6.836242 6.822564 1.772868 0.000000 5.556774 3.961114 2.904768 4.066110 2.912567 3.545275 2.187124 4.444288 1.110105 4.518966 2.172529 4.080581 2.688922 4.490293 2.098091 3.585515 4.062919 5.155272 3.906147 3.319792 4.091863 2.474802 2.490570 3.096559 5.450050 4.648570 0.000000 6.688213 5.372184 4.189330 5.406218 3.557951 5.022852 2.182724 5.638045 1.108711 5.257619 2.190326 4.446285 2.967670 6.061848 3.657808 4.791584 5.095357 6.500926 4.354225 3.880070 5.726634 3.997593 2.477613 2.497896 6.677931 5.853079 1.765346 0.000000 5.170181 4.217210 4.630643 2.869532 4.372272 2.799114 4.822946 2.194797 4.252236 1.107590 2.932931 2.198256 2.967912 5.008228 4.590908 5.727764 2.201516 3.290901 5.231150 3.484759 3.846576 3.041940 5.849626 5.102252 2.647440 3.088264 4.461115 5.098886 0.000000 6.598040 5.546504 6.108152 4.060961 6.046241 3.533529 6.391978 2.169540 5.557604 1.108818 4.174972 2.154537 3.554758 6.128948 5.893283 7.196229 3.706736 4.195629 6.952039 5.219717 4.326872 3.931848 7.375298 6.708148 2.332593 2.627297 5.615585 6.271585 1.760008 0.000000 6.322037 5.276955 4.623975 4.739222 3.671992 4.564824 2.975709 4.659803 2.191817 3.692408 1.108972 2.968852 2.190537 6.200446 4.415013 5.553540 4.026361 5.675559 4.492544 3.244759 5.577422 3.894010 3.939242 2.832633 5.569009 5.123778 3.083422 2.466809 3.311578 4.518095 0.000000 4.772059 3.620620 3.278071 2.972992 2.669939 2.952572 2.712966 3.299793 2.167688 2.697230 1.103533 2.700964 2.164854 4.545265 3.165501 4.335330 2.317656 3.925430 3.646486 2.063652 4.003976 2.459248 3.748509 3.046300 4.136316 3.983258 2.624425 3.077652 2.164719 3.698891 1.766234 0.000000 7.403716 6.216715 6.175922 5.048101 5.705632 4.429724 5.460323 3.565793 4.377560 2.169731 2.888342 1.110221 2.180585 6.972280 5.821614 7.256968 4.466667 5.638000 6.648882 5.007530 5.380792 4.187059 6.430294 5.557453 4.309347 3.777287 4.733530 4.735583 2.483894 2.430785 2.824636 3.039347 0.000000 7.732258 6.244594 6.309416 5.054298 6.256296 3.960576 6.046261 2.913651 4.747734 2.177502 3.536928 1.109769 2.173759 6.757575 5.719279 7.354498 4.846143 5.586687 7.311461 5.729462 4.643578 3.748518 6.871943 6.428832 3.728884 2.598614 4.695456 5.117165 3.095524 2.446441 3.932506 3.736070 1.774127 0.000000 7.644461 6.116656 5.572343 5.408918 5.225928 4.497751 4.452124 4.266183 2.971934 3.575514 2.189248 2.178924 1.109143 6.748668 4.894538 6.497551 5.091547 6.300349 6.248327 4.996425 5.261772 3.711224 5.125600 4.741967 5.327863 4.161492 3.148775 2.924980 3.940342 4.329942 2.460001 3.073672 2.482318 2.473520 0.000000 6.470102 4.747690 4.381502 4.077293 4.491887 2.938413 4.095868 3.001046 2.698965 2.947004 2.180158 2.181987 1.108753 5.214684 3.579825 5.308606 4.069606 4.961986 5.592834 4.355379 3.564587 2.095260 4.712531 4.747938 4.110089 2.859438 2.322449 3.147832 3.415961 3.907134 3.087388 2.631646 3.089790 2.476513 1.766681 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H23Cl</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.479891"
                                 y3="-0.840729"
                                 z3="-0.607583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.99241"
                                 y3="-0.65458"
                                 z3="0.610713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.753935"
                                 y3="0.846561"
                                 z3="0.852832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.81745"
                                 y3="-1.467168"
                                 z3="0.037152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.389911"
                                 y3="1.690366"
                                 z3="-0.399631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.395551"
                                 y3="-1.523649"
                                 z3="1.003337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.400736"
                                 y3="2.856659"
                                 z3="-0.121906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.616264"
                                 y3="-2.302759"
                                 z3="0.436521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.990907"
                                 y3="2.427037"
                                 z3="0.420903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.337111"
                                 y3="-1.685647"
                                 z3="-0.797005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.753115"
                                 y3="1.430972"
                                 z3="-0.487039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.399434"
                                 y3="-0.585392"
                                 z3="-0.507393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.910354"
                                 y3="0.69148"
                                 z3="0.228193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.383815"
                                 y3="-1.132139"
                                 z3="1.526052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.940009"
                                 y3="0.911969"
                                 z3="1.603189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.650883"
                                 y3="1.269302"
                                 z3="1.342633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.518051"
                                 y3="-1.039243"
                                 z3="-0.936678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.168737"
                                 y3="-2.49607"
                                 z3="-0.169682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.318977"
                                 y3="2.102065"
                                 z3="-0.835326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.968376"
                                 y3="1.035783"
                                 z3="-1.183932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.075934"
                                 y3="-2.015498"
                                 z3="1.945659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.704071"
                                 y3="-0.499935"
                                 z3="1.275952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.859737"
                                 y3="3.562431"
                                 z3="0.600784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.262564"
                                 y3="3.424197"
                                 z3="-1.06489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.272005"
                                 y3="-3.323052"
                                 z3="0.168857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.358991"
                                 y3="-2.433539"
                                 z3="1.250657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.865536"
                                 y3="1.965238"
                                 z3="1.422579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.607222"
                                 y3="3.333218"
                                 z3="0.588927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.587523"
                                 y3="-1.308969"
                                 z3="-1.520183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.864218"
                                 y3="-2.504882"
                                 z3="-1.326618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.13718"
                                 y3="1.953932"
                                 z3="-1.386386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.037461"
                                 y3="0.677043"
                                 z3="-0.857466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.851872"
                                 y3="-0.28888"
                                 z3="-1.476913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.218421"
                                 y3="-1.039031"
                                 z3="0.088475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.771053"
                                 y3="1.378462"
                                 z3="0.360297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.588042"
                                 y3="0.416709"
                                 z3="1.252863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 23 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">179.58139999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H23Cl/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:36ClCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8283772 0.4504904 0.3257079</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= 8256 NPrTT= 39681 LenC2= 7815 LenP2D= 25860.</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= 184 RedAO= T EigKep= 1.66D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-930.045573086018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.126766045025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081192959007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.375984145065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249218100040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.377216969217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001232824152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381666716189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004449746972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381860924317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194208128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381868053399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007129082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381966699134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098645736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967314749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000615615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967304597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967347462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967348664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381945934796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021413869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381954428047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008493252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381957833134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003405087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381958357468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000524334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381957838975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000518493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381965614375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007775400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381966284037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381966728004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000443967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967058204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967213193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967284925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967331069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967345536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967348029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967348775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-930.381967348782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-930.381967349</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.263329650437e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.119995237850e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.294875716457e+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=148137140.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122710 IEndB=      122710 NGot=   402653184 MDV=   257681765</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681765 LenY=   257647468</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=  17020 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652636 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=148024814.</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= 17020 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 7.17D-15 1.00D-09 XBig12= 1.36D+02 4.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 8.31D+00 5.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 3.99D-02 2.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 9.50D-06 2.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 5.84D-10 1.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 2.04D-14 1.25D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 479 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 135.29 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">155.135 -0.705 137.109 4.558 0.119 113.621</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">229.479 4.063 203.361 18.728 1.711 207.617</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">PT2369.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T16:22:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-100.66614 -9.95690 -9.89999 -9.89944 -9.89663 -9.89379 -9.89014 -9.88964 -9.88952 -9.88906 -9.88831 -9.88765 -9.88460 -9.14495 -6.97002 -6.95745 -6.95737 -0.76884 -0.73250 -0.72027 -0.69987 -0.66896 -0.65992 -0.60692 -0.60022 -0.55882 -0.53516 -0.51040 -0.49485 -0.48230 -0.43880 -0.42193 -0.41170 -0.40295 -0.39534 -0.37973 -0.37267 -0.36736 -0.36080 -0.33990 -0.33820 -0.32807 -0.32215 -0.31906 -0.30982 -0.29320 -0.29106 -0.28498 -0.28008 -0.27660 -0.27270 -0.26219 -0.26090 -0.25886 -0.23655 -0.23551</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.02012 0.06420 0.07044 0.08182 0.09031 0.09409 0.10888 0.11173 0.12332 0.12603 0.12963 0.13469 0.14018 0.14885 0.15125 0.15547 0.16230 0.16704 0.17341 0.17743 0.18120 0.18742 0.19301 0.20535 0.20734 0.20989 0.21290 0.21708 0.22558 0.22620 0.23870 0.24466 0.24754 0.25457 0.26380 0.27105 0.28442 0.29642 0.30378 0.31284 0.31654 0.32290 0.33090 0.33890 0.34634 0.35285 0.36651 0.37521 0.38371 0.39670 0.41032 0.41403 0.41977 0.44000 0.44444 0.45447 0.46447 0.47264 0.47683 0.48643 0.50626 0.51457 0.52172 0.53325 0.56195 0.56564 0.58775 0.60192 0.61522 0.64415 0.65580 0.72009 0.73842 0.76157 0.77292 0.81722 0.87613 0.89180 0.91216 0.91946 0.92530 0.94178 0.96988 0.99707 1.00785 1.01498 1.03029 1.04125 1.06238 1.07957 1.09149 1.10767 1.10906 1.11422 1.12652 1.14857 1.15837 1.17702 1.19267 1.19772 1.25112 1.25289 1.27987 1.31567 1.33880 1.35696 1.37948 1.42279 1.45798 1.49801 1.54942 5.93238 5.94225 5.96144 8.73939 22.46434 22.51137 22.53112 22.59038 22.60280 22.65341 22.66175 22.66911 22.67181 22.67945 22.69236 22.69538 217.61873</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.104841 -0.383949 -0.376061 -0.339389 -0.392308 -0.394393 -0.403434 -0.381878 -0.382110 -0.392905 -0.385586 -0.402319 -0.377948 0.262408 0.207417 0.232090 0.211208 0.221815 0.225539 0.202801 0.199056 0.220447 0.198552 0.197545 0.188463 0.195010 0.170704 0.203721 0.199416 0.194364 0.210236 0.205604 0.192591 0.197801 0.198152 0.182182</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.104841 -0.121541 0.063446 0.093633 0.036032 0.025110 -0.007336 0.001594 -0.007684 0.000874 0.030254 -0.011927 0.002385</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">9.97945214e-01 1.70165415e-01 5.33225291e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.55135236e+02 -7.04649994e-01 1.37109291e+02 4.55793787e+00 1.19457377e-01 1.13621215e+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">-19.4039 -14.3891 -2.5325 -0.0020 -0.0017 -0.0011 49.3405 67.2099 109.1449</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">48.8033 66.7603 109.0567 133.8550 147.5580 164.1971 182.9285 207.4580 219.1095 249.7339 269.4966 274.4496 315.8784 331.5278 349.8099 377.4732 420.6161 465.3651 491.4249 546.4113 619.3779 695.7905 720.1013 737.0714 773.7825 777.7894 802.3309 824.1668 849.5914 887.9176 907.2592 923.9334 935.1153 976.9809 981.7932 1016.9349 1029.1234 1036.5527 1067.4463 1088.4260 1093.8581 1109.6572 1118.2085 1124.7549 1138.9081 1153.5000 1169.4687 1178.7466 1202.7605 1231.0689 1243.6226 1246.6879 1263.3419 1276.6604 1284.7649 1288.8195 1298.2080 1306.2105 1311.1814 1328.5807 1340.1411 1343.1140 1343.6473 1346.3453 1350.0816 1356.0664 1358.0869 1365.8991 1454.5834 1457.1961 1461.5474 1465.4913 1466.1463 1471.6861 1475.9412 1477.1508 1478.8776 1486.9644 1493.3932 2954.2489 2957.1907 2958.2827 2965.2421 2968.0458 2972.9598 2979.3057 2980.7244 2984.1899 3002.0036 3003.0516 3004.1925 3009.0964 3012.6199 3017.4987 3023.4877 3029.2349 3033.4234 3041.7255 3052.8691 3058.2013 3063.6773 3073.1851</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.3274 3.0097 3.7716 4.3641 2.2324 2.6791 2.6961 2.3388 2.2968 2.4862 2.0721 2.0584 3.5989 2.4610 2.2820 2.1492 2.4763 2.4496 2.0049 2.8121 3.3217 1.2107 1.3838 1.5018 1.7310 1.5062 2.0479 1.6905 2.1041 2.2173 1.9745 2.0398 1.8125 1.8548 1.9400 1.8468 2.0143 2.0172 2.2278 2.0175 1.5320 2.3521 1.6770 2.1361 1.3138 1.7204 1.3193 1.3300 1.4383 1.2985 1.2746 1.2985 1.1905 1.2881 1.1846 1.1754 1.1642 1.1814 1.2569 1.4107 1.3164 1.3674 1.4222 1.3860 1.3695 1.4542 1.4125 1.4088 1.0764 1.0830 1.0755 1.0833 1.0836 1.0823 1.0806 1.0884 1.0869 1.0837 1.0886 1.0600 1.0610 1.0608 1.0626 1.0631 1.0650 1.0686 1.0654 1.0621 1.0623 1.0966 1.0693 1.0922 1.0989 1.0971 1.0949 1.0996 1.0964 1.0907 1.0909 1.0999 1.0972 1.0994</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0047 0.0079 0.0264 0.0461 0.0286 0.0426 0.0532 0.0593 0.0650 0.0914 0.0887 0.0913 0.2116 0.1594 0.1645 0.1804 0.2581 0.3126 0.2853 0.4947 0.7508 0.3453 0.4228 0.4807 0.6106 0.5368 0.7767 0.6765 0.8948 1.0299 0.9576 1.0259 0.9338 1.0431 1.1018 1.1252 1.2569 1.2770 1.4956 1.4082 1.0800 1.7064 1.2355 1.5922 1.0041 1.3487 1.0631 1.0888 1.2259 1.1595 1.1615 1.1890 1.1195 1.2369 1.1521 1.1503 1.1560 1.1876 1.2731 1.4671 1.3930 1.4534 1.5128 1.4803 1.4707 1.5756 1.5350 1.5486 1.3419 1.3549 1.3536 1.3707 1.3724 1.3811 1.3869 1.3992 1.4006 1.4118 1.4304 5.4506 5.4665 5.4697 5.5046 5.5176 5.5459 5.5884 5.5771 5.5726 5.6406 5.8269 5.6858 5.8266 5.8761 5.8855 5.8974 5.9450 5.9443 5.9458 5.9902 6.0610 6.0677 6.1175</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.4900 0.4904 0.8054 0.8471 0.2209 0.3362 0.3667 0.3238 0.1697 0.6296 0.1748 0.4600 3.9399 4.1932 1.1081 0.5063 3.6676 1.3602 3.9222 6.7660 24.2800 17.6125 14.2670 11.6784 1.4914 4.4236 0.7003 8.8223 3.7704 8.8382 0.1446 1.4977 5.3435 2.4208 0.2630 0.8616 1.4822 3.3378 5.8692 2.2596 1.3310 0.9658 2.0764 2.2930 0.4427 4.1063 4.8089 7.3152 1.1379 9.1679 1.3644 11.3536 0.4020 7.9830 3.6822 2.2675 5.0471 6.3530 2.0692 2.2317 0.2941 0.1289 3.2252 1.3488 0.0554 1.4521 3.0696 1.4194 6.5739 6.2846 4.5745 3.0167 11.5017 1.4362 12.7764 3.2528 2.8405 0.4212 54.6091 37.5088 11.9139 22.7129 28.3145 46.6030 45.2223 35.5223 17.9091 27.6917 11.8370 12.6097 3.5573 36.0888 38.4187 64.4603 52.9438 120.8480 12.3531 4.4423 33.1043 92.5069 119.1319 42.8368</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 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 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H23Cl/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2">
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         </module>
      </module>
   </module>
</module>
