<?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">000209484</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.62172"
                        y3="2.91382"
                        z3="0.0095"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.67197"
                        y3="2.37463"
                        z3="-1.46112"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.89252"
                        y3="-0.42616"
                        z3="-0.47786"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.29593"
                        y3="-1.74118"
                        z3="0.06993"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51991"
                        y3="-0.21886"
                        z3="0.30464"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.62369"
                        y3="0.34703"
                        z3="-0.63257"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57967"
                        y3="-2.33753"
                        z3="1.19196"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.31348"
                        y3="-2.0757"
                        z3="-1.30391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.84214"
                        y3="1.87137"
                        z3="-0.38908"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.71777"
                        y3="-3.8574"
                        z3="1.02317"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.44029"
                        y3="-3.59628"
                        z3="-1.48101"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.28323"
                        y3="-4.21726"
                        z3="-0.35815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.62226"
                        y3="2.18499"
                        z3="0.89343"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.76729"
                        y3="0.56975"
                        z3="0.19908"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5796"
                        y3="-0.15478"
                        z3="0.81803"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.89103"
                        y3="1.33607"
                        z3="1.0273"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.30536"
                        y3="0.95748"
                        z3="-1.03962"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.44721"
                        y3="0.92177"
                        z3="1.3790"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.49789"
                        y3="1.68171"
                        z3="-1.10649"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.64074"
                        y3="1.64487"
                        z3="1.32901"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.14857"
                        y3="2.01603"
                        z3="0.08244"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.30735"
                        y3="-2.22651"
                        z3="0.1204"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.90858"
                        y3="-0.11958"
                        z3="1.35472"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.29734"
                        y3="0.20345"
                        z3="-1.69684"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.58242"
                        y3="-1.86887"
                        z3="1.17864"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.14384"
                        y3="-2.11043"
                        z3="2.18102"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.31828"
                        y3="-1.65794"
                        z3="-2.10881"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.31222"
                        y3="-1.61086"
                        z3="-1.40501"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.87921"
                        y3="2.42711"
                        z3="-0.40765"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.26873"
                        y3="-4.34068"
                        z3="1.1601"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.37217"
                        y3="-4.26476"
                        z3="1.81583"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.89382"
                        y3="-3.82329"
                        z3="-2.46321"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.56632"
                        y3="-4.05714"
                        z3="-1.49349"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.32067"
                        y3="-5.31564"
                        z3="-0.47657"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.32888"
                        y3="-3.86281"
                        z3="-0.43701"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5221"
                        y3="-0.15192"
                        z3="-1.24749"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.96052"
                        y3="2.03366"
                        z3="1.76716"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.89769"
                        y3="3.2598"
                        z3="0.88688"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.51401"
                        y3="-0.75567"
                        z3="0.8363"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.94328"
                        y3="-0.5396"
                        z3="1.64395"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.63223"
                        y3="1.67468"
                        z3="0.27411"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.35831"
                        y3="1.49859"
                        z3="2.01454"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.79573"
                        y3="0.68679"
                        z3="-1.9641"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.0454"
                        y3="0.62482"
                        z3="2.3476"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.15529"
                        y3="2.46504"
                        z3="-2.28101"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.91485"
                        y3="1.97825"
                        z3="-2.06855"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.16675"
                        y3="1.91423"
                        z3="2.24459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C 18 H 26 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.65169999999983</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/C18H26ClNO/c19-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)18-16(21)7-4-12-20-18/h8-11,13,16-18,20-21H,1-7,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,16,7,8,13,17,18,19,20,15,4,14,21,9,5,6,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:47ClONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s6;s7;s8;s10s11;s9;s5;s3;s13s15;s14;s14;s17;s18;s1s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s15;s15;s16;s16;s17;s18;s2;s19;s20;/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-15332.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=000209484.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000209484</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">21 9 45 6 15 36 5 7 8 22 6 14 23 9 24 10 25 26 11 27 28 13 29 12 30 31 12 32 33 34 35 16 37 38 17 18 16 39 40 41 42 19 43 20 44 21 46 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7267 1.4461 0.9733 1.4939 1.4917 1.0315 1.5565 1.5431 1.5397 1.123 1.5546 1.5133 1.1241 1.559 1.1224 1.5354 1.1069 1.1044 1.5361 1.1052 1.1062 1.5336 1.112 1.5353 1.107 1.1057 1.5353 1.1054 1.1072 1.1054 1.1069 1.5324 1.1064 1.1096 1.4051 1.4066 1.5373 1.1111 1.1114 1.1097 1.1043 1.3968 1.0898 1.3964 1.0899 1.396 1.0897 1.3963 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">9 6 6 15 5 5 5 7 7 8 4 4 4 6 6 14 3 3 3 5 5 9 4 4 4 10 10 25 4 4 4 11 11 27 2 2 2 6 6 13 7 7 7 12 12 30 8 8 8 12 12 32 10 10 10 11 11 34 9 9 9 16 16 37 5 5 17 3 3 3 16 16 39 13 13 13 15 15 41 14 14 19 14 14 20 17 17 21 18 18 21 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">45 15 36 36 7 8 22 8 22 22 6 14 23 14 23 23 5 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 6 13 29 13 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 16 37 38 37 38 38 17 18 18 16 39 40 39 40 40 15 41 42 41 42 42 19 43 43 20 44 44 21 46 46 21 47 47 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">110.6214 112.7694 107.6707 108.5845 110.486 113.8278 106.6372 109.8914 108.141 107.6184 111.5474 112.1333 106.0807 111.8508 106.5898 108.2549 110.6223 111.7692 106.1968 111.1756 108.5792 108.2949 110.7101 109.9768 110.3515 109.651 109.7235 106.3314 110.5247 109.9652 110.3393 109.7178 109.3227 106.899 107.7518 104.8862 108.0971 113.6935 111.3899 110.6271 111.3482 109.7783 109.823 109.7039 109.9171 106.1356 111.1862 109.8525 109.7727 109.97 109.8201 106.1125 111.1613 109.984 109.6912 110.0088 109.697 106.1745 112.3919 109.1585 108.6291 110.5139 109.3668 106.5958 122.0756 118.8876 119.0365 112.8301 107.6535 108.5962 110.601 110.5251 106.3812 110.9529 108.9471 110.2985 109.8062 110.4959 106.2171 120.8117 120.016 119.1705 120.8465 119.9418 119.2109 118.7731 120.6681 120.5586 118.7166 120.6966 120.5868 119.0923 119.0922 121.8155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="153">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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">45 45 45 15 15 15 36 36 36 6 6 6 36 36 36 7 7 7 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 5 7 7 7 22 22 22 4 4 4 14 14 14 23 23 23 4 4 6 6 23 23 3 3 3 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 2 6 6 6 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 37 37 37 38 38 38 5 5 18 18 5 5 17 17 3 3 3 39 39 39 40 40 40 14 14 43 43 14 14 44 44 17 17 46 46 18 18 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">9 9 9 6 6 6 6 6 6 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">6 13 29 5 9 24 5 9 24 16 39 40 16 39 40 6 14 23 6 14 23 6 14 23 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 3 9 24 3 9 24 3 9 24 17 18 17 18 17 18 2 13 29 2 13 29 2 13 29 12 30 31 12 30 31 12 30 31 12 32 33 12 32 33 12 32 33 16 37 38 16 37 38 16 37 38 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 15 41 42 15 41 42 15 41 42 19 43 19 43 20 44 20 44 13 41 42 13 41 42 13 41 42 21 46 21 46 21 47 21 47 1 20 1 20 1 19 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">75.5452 -163.0094 -44.9519 -71.9929 52.4706 170.3739 168.2402 -67.2963 50.6071 -56.7524 -179.0697 66.137 62.4857 -59.8316 -174.6249 168.3446 -65.3139 52.6675 -67.4579 58.8836 176.865 51.0516 177.3931 -64.6255 -175.8003 62.8693 -54.1283 57.7722 -63.5581 179.4443 -59.4386 179.2311 62.2334 177.3431 56.058 -61.6201 -58.1396 -179.4247 62.8972 59.3968 -61.8883 -179.5664 -55.1272 -179.9288 61.0351 178.3767 53.5751 -65.461 60.2374 -64.5642 176.3997 -81.3367 98.4867 44.8402 -135.3365 161.9817 -18.195 67.1417 -48.6474 -174.4546 -168.7044 75.5065 -50.3007 -49.4981 -165.2873 68.9055 -56.3024 65.3819 -178.2868 65.22 -173.0957 -56.7643 -178.3431 -56.6587 59.6726 57.1156 179.0787 -64.6041 178.5471 -59.4898 56.8274 -64.5234 57.4398 173.7569 -69.3296 167.6884 51.8267 48.1334 -74.8486 169.2897 174.3436 51.3616 -64.5001 54.7917 176.8771 -66.7017 -66.9359 55.1496 171.5708 176.7215 -61.193 55.2282 -55.1717 -177.2428 66.3183 -177.0665 60.8624 -55.5766 66.5204 -55.5507 -171.9897 -50.3097 70.6925 -173.0884 71.9077 -167.0901 -50.8709 -171.0424 -50.0402 66.1789 179.8014 0.2822 -0.0217 -179.5408 -179.7709 -0.0997 0.0578 179.7291 54.8757 -65.6186 177.5401 175.5235 55.0292 -61.8121 -66.9315 172.5742 55.7329 0.0392 -179.7895 179.5623 -0.2663 -0.1101 179.8513 -179.7837 0.1776 179.8824 -0.0945 -0.2887 179.7344 -179.8473 0.1295 0.1912 -179.8319</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 16653 NPrTT= 82328 LenC2= 14981 LenP2D= 47522.</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= 270 RedAO= T EigKep= 6.41D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 9 out of a maximum of 282</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="135">0.00327 0.00398 0.00475 0.00483 0.00514 0.00578 0.00640 0.00697 0.00732 0.00844 0.01613 0.01823 0.01834 0.01929 0.02027 0.02071 0.02108 0.02135 0.02137 0.02139 0.02140 0.02206 0.02329 0.03089 0.03277 0.03686 0.03899 0.04091 0.04116 0.04375 0.04440 0.04586 0.04625 0.04688 0.04799 0.04843 0.04884 0.04908 0.05188 0.05380 0.05500 0.05605 0.05711 0.05795 0.05888 0.06108 0.06437 0.06609 0.06860 0.07518 0.07922 0.08002 0.08027 0.08067 0.08091 0.08102 0.08214 0.08314 0.08503 0.08702 0.09393 0.09561 0.12017 0.12031 0.12251 0.12938 0.14438 0.14569 0.15080 0.15979 0.15999 0.16002 0.16024 0.16121 0.16758 0.17307 0.18053 0.18629 0.20437 0.20714 0.21120 0.21646 0.22027 0.23659 0.25002 0.25294 0.25912 0.26352 0.27123 0.27424 0.27700 0.27993 0.28383 0.28494 0.28662 0.28791 0.29060 0.29156 0.29482 0.31236 0.31285 0.31430 0.32096 0.32494 0.32518 0.32537 0.32642 0.32653 0.32706 0.32818 0.32906 0.32922 0.32938 0.32985 0.33074 0.33091 0.33131 0.33159 0.33206 0.33235 0.33266 0.33471 0.34831 0.34843 0.34854 0.34975 0.38722 0.41581 0.41775 0.42508 0.45085 0.45606 0.46259 0.48430 0.52641</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.92552045D-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">0.00133990 0.00000162 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000153 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="296">3.45235 2.80830 1.87241 2.81026 2.81350 1.94727 2.96720 2.92914 2.92712 2.09746 2.96248 2.89403 2.09859 2.95269 2.09694 2.92489 2.09641 2.09760 2.92679 2.09241 2.09573 2.91139 2.09639 2.92416 2.09754 2.09334 2.92340 2.09340 2.09689 2.09304 2.09751 2.92287 2.09458 2.08818 2.68734 2.68292 2.92969 2.08916 2.09471 2.09067 2.09328 2.66889 2.06932 2.67052 2.07217 2.65976 2.06753 2.65850 2.06708 1.89312 1.99179 1.90462 1.91621 1.94814 2.00933 1.83089 1.92237 1.88992 1.85497 1.95638 1.97909 1.83163 1.95069 1.87707 1.85915 1.95561 1.94745 1.84666 1.95415 1.88200 1.87140 1.94666 1.91516 1.91696 1.90422 1.91651 1.86238 1.93711 1.92051 1.91753 1.90973 1.89807 1.87983 1.90590 1.84441 1.90997 1.96276 1.91925 1.91972 1.94112 1.90672 1.92139 1.90352 1.92400 1.86538 1.94428 1.92010 1.90330 1.92348 1.90573 1.86509 1.93709 1.92444 1.90514 1.92484 1.90546 1.86529 1.95075 1.89861 1.89080 1.92135 1.93209 1.86791 2.13864 2.09414 2.05025 1.97588 1.88280 1.89163 1.93290 1.91463 1.86199 1.92545 1.90242 1.92267 1.90900 1.92557 1.87793 2.12278 2.09782 2.06259 2.12872 2.08177 2.07270 2.07477 2.10750 2.10092 2.06944 2.11012 2.10362 2.08071 2.08206 2.12041 1.23264 -2.93540 -0.86900 -1.29672 0.91031 2.93993 2.83576 -1.24040 0.78923 -0.94778 -3.09292 1.18044 1.19663 -0.94852 -2.95834 2.95805 -1.09619 0.92593 -1.11702 1.11191 3.13404 0.91523 -3.13902 -1.11690 -3.04312 1.12789 -0.91418 0.98528 -1.12690 3.11422 -1.03635 3.13466 1.09259 3.07436 0.95792 -1.10897 -0.98762 -3.10406 1.11223 1.05586 -1.06058 -3.12747 -0.78622 -2.98960 1.23903 -3.03020 1.04960 -1.00495 1.21832 -0.98507 -3.03962 -1.36534 1.75681 0.86655 -2.29448 2.91205 -0.24898 1.14991 -0.89164 -3.03734 -2.92546 1.31618 -0.82952 -0.86459 -2.90613 1.23135 -0.97432 1.12779 -3.11208 1.14423 -3.03685 -0.99353 -3.10351 -1.00141 1.04191 0.98702 3.12537 -1.11760 3.10978 -1.03506 1.00517 -1.12434 1.01401 3.05423 -1.16981 2.98822 0.96352 0.90806 -1.21710 3.04139 3.05349 0.92833 -1.09637 0.95579 3.09397 -1.14516 -1.14820 0.98998 3.03404 3.09205 -1.05296 0.99110 -0.96538 -3.10333 1.13538 -3.10179 1.04345 -1.00102 1.13780 -1.00015 -3.04462 -0.91034 1.18603 -3.04040 1.20167 -2.98514 -0.92839 -3.01983 -0.92345 1.13329 3.12145 -0.01777 -0.00116 -3.14039 -3.12009 0.02086 0.00303 -3.13920 0.92715 -1.16525 3.05551 3.04431 0.95190 -1.11052 -1.18815 3.00263 0.94021 -0.00107 -3.14020 3.13819 -0.00093 -0.00258 3.14157 3.13965 0.00061 3.14072 0.00158 -0.00334 3.14071 -3.13894 0.00020 0.00012 3.13926</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">0.000121 0.000016 0.009919 0.001340</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">-4.744262e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">21 9 45 6 15 36 5 7 8 22 6 14 23 9 24 10 25 26 11 27 28 13 29 12 30 31 12 32 33 34 35 16 37 38 17 18 16 39 40 41 42 19 43 20 44 21 46 21 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.827 1.4862 0.9907 1.4871 1.4888 1.0304 1.5703 1.55 1.5489 1.11 1.5676 1.5315 1.1105 1.5625 1.1096 1.5478 1.1094 1.11 1.5488 1.1072 1.109 1.5406 1.1094 1.5474 1.11 1.1078 1.547 1.1078 1.1096 1.1076 1.11 1.5467 1.1084 1.105 1.4221 1.4197 1.5504 1.1055 1.1085 1.1063 1.1077 1.4124 1.095 1.4133 1.0965 1.4075 1.094 1.4068 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">9 6 6 15 5 5 5 7 7 8 4 4 4 6 6 14 3 3 3 5 5 9 4 4 4 10 10 25 4 4 4 11 11 27 2 2 2 6 6 13 7 7 7 12 12 30 8 8 8 12 12 32 10 10 10 11 11 34 9 9 9 16 16 37 5 5 17 3 3 3 16 16 39 13 13 13 15 15 41 14 14 19 14 14 20 17 17 21 18 18 21 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">45 15 36 36 7 8 22 8 22 22 6 14 23 14 23 23 5 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 6 13 29 13 29 29 12 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 16 37 38 37 38 38 17 18 18 16 39 40 39 40 40 15 41 42 41 42 42 19 43 43 20 44 44 21 46 46 21 47 47 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">108.4783 114.1189 109.1128 109.7883 111.6163 115.1268 104.9072 110.1515 108.2748 106.2813 112.0963 113.3946 104.9332 111.7747 107.5444 106.5219 112.0563 111.574 105.796 111.9615 107.8437 107.2219 111.5288 109.7386 109.8408 109.0994 109.8102 106.7003 110.9856 110.0249 109.8734 109.4255 108.7472 107.7135 109.1811 105.6685 109.4311 112.4685 109.9751 109.999 111.2167 109.2528 110.088 109.0659 110.2378 106.8699 111.3985 110.0166 109.0528 110.2084 109.1934 106.8527 110.9902 110.2611 109.159 110.2829 109.1801 106.8655 111.7777 108.7941 108.3302 110.0835 110.6974 107.0127 122.5306 119.9799 117.4803 113.1999 107.8865 108.3863 110.75 109.6977 106.6792 110.3176 108.9939 110.1705 109.3782 110.3346 107.5886 121.6228 120.1928 118.1843 121.9624 119.2746 118.763 118.8669 120.7544 120.3786 118.5614 120.9057 120.5328 119.2082 119.2856 121.5061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="152">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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">45 45 45 15 15 15 36 36 36 6 6 6 36 36 36 7 7 7 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 5 7 7 7 22 22 22 4 4 4 14 14 14 23 23 23 4 4 6 6 23 23 3 3 3 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 2 6 6 6 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 37 37 37 38 38 38 5 5 18 18 5 5 17 17 3 3 3 39 39 39 40 40 40 14 14 43 43 14 14 44 44 17 17 46 46 18 18 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">9 9 9 6 6 6 6 6 6 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 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 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">6 13 29 5 9 24 5 9 24 16 39 40 16 39 40 6 14 23 6 14 23 6 14 23 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 3 9 24 3 9 24 3 9 24 17 18 17 18 17 18 2 13 29 2 13 29 2 13 29 12 30 31 12 30 31 12 30 31 12 32 33 12 32 33 12 32 33 16 37 38 16 37 38 16 37 38 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 15 41 42 15 41 42 15 41 42 19 43 19 43 20 44 20 44 13 41 42 13 41 42 13 41 42 21 46 21 46 21 47 21 47 1 20 1 20 1 19 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">70.8789 -167.9342 -49.5356 -74.2782 52.1717 168.45 162.5114 -71.0387 45.2395 -54.3405 -177.2532 67.5907 68.503 -54.4097 -169.5659 169.4448 -62.8308 53.0223 -64.0324 63.692 179.5451 52.4099 -179.8657 -64.0126 -174.3499 64.6356 -52.3676 56.4566 -64.5578 178.439 -59.3719 179.6136 62.6104 176.1451 54.8848 -63.5452 -56.5876 -177.8479 63.7222 60.4874 -60.7729 -179.2029 -44.9695 -171.2091 71.0691 -173.5517 60.2088 -57.5131 69.8675 -56.372 -174.0939 -78.2082 100.659 49.6831 -131.4497 166.8817 -14.2512 65.8881 -51.0676 -174.0315 -167.6102 75.4341 -47.5298 -49.5175 -166.4732 70.5629 -55.8251 64.6228 -178.3101 65.5614 -173.9907 -56.9235 -177.8251 -57.3772 59.6899 56.5452 179.0669 -64.0452 178.157 -59.3213 57.5667 -64.4307 58.091 174.979 -67.0325 171.1936 55.1963 51.9977 -69.7762 174.2265 174.9482 53.1743 -62.823 54.7659 177.2734 -65.6201 -65.7922 56.7153 173.8218 177.1643 -60.3282 56.7783 -55.3108 -177.8056 65.0627 -177.7221 59.783 -57.3487 65.1969 -57.2979 -174.4296 -52.1438 67.9645 -174.2021 68.8846 -171.0071 -53.1736 -173.0059 -52.8976 64.9358 178.8378 -1.0165 -0.0561 -179.9105 -178.7644 1.1973 0.159 -179.8793 53.1386 -66.738 175.0999 174.4516 54.575 -63.587 -68.0558 172.0677 53.9056 -0.0613 -179.9178 179.7959 -0.0606 -0.1407 180.0009 179.8975 0.0391 179.9515 0.0822 -0.1914 179.9393 -179.853 0.0162 0.006</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.62172"
                                 y3="2.913824"
                                 z3="0.009502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.671967"
                                 y3="2.374632"
                                 z3="-1.461123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.892519"
                                 y3="-0.426159"
                                 z3="-0.477864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.295928"
                                 y3="-1.741177"
                                 z3="0.069933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.519912"
                                 y3="-0.218855"
                                 z3="0.304637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.623693"
                                 y3="0.347032"
                                 z3="-0.632565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.579672"
                                 y3="-2.337527"
                                 z3="1.191964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.313484"
                                 y3="-2.075699"
                                 z3="-1.303913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.842142"
                                 y3="1.871369"
                                 z3="-0.389078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.717774"
                                 y3="-3.857402"
                                 z3="1.023173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.440292"
                                 y3="-3.596279"
                                 z3="-1.481014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.283234"
                                 y3="-4.217264"
                                 z3="-0.35815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.622263"
                                 y3="2.18499"
                                 z3="0.893434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.767294"
                                 y3="0.569751"
                                 z3="0.199083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.579602"
                                 y3="-0.154775"
                                 z3="0.818031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.891034"
                                 y3="1.336068"
                                 z3="1.027297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.305355"
                                 y3="0.957476"
                                 z3="-1.039616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.447213"
                                 y3="0.921773"
                                 z3="1.3790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.497891"
                                 y3="1.681707"
                                 z3="-1.106492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.640741"
                                 y3="1.644871"
                                 z3="1.329014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.14857"
                                 y3="2.016034"
                                 z3="0.082438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.307347"
                                 y3="-2.22651"
                                 z3="0.120397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.908578"
                                 y3="-0.11958"
                                 z3="1.354722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.297342"
                                 y3="0.203446"
                                 z3="-1.696839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.582422"
                                 y3="-1.868866"
                                 z3="1.178644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.143843"
                                 y3="-2.110427"
                                 z3="2.181024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.318283"
                                 y3="-1.657944"
                                 z3="-2.108813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.312216"
                                 y3="-1.610858"
                                 z3="-1.40501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.879205"
                                 y3="2.427106"
                                 z3="-0.407645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.268734"
                                 y3="-4.34068"
                                 z3="1.160101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.372165"
                                 y3="-4.264755"
                                 z3="1.815829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.893823"
                                 y3="-3.823291"
                                 z3="-2.463212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.56632"
                                 y3="-4.057137"
                                 z3="-1.493491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.320673"
                                 y3="-5.315644"
                                 z3="-0.476571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.328882"
                                 y3="-3.862812"
                                 z3="-0.437005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.522101"
                                 y3="-0.151916"
                                 z3="-1.247491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.960515"
                                 y3="2.033657"
                                 z3="1.767155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.89769"
                                 y3="3.259802"
                                 z3="0.886884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.514009"
                                 y3="-0.755672"
                                 z3="0.836302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.94328"
                                 y3="-0.539597"
                                 z3="1.643949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.632233"
                                 y3="1.674677"
                                 z3="0.274106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.358305"
                                 y3="1.498586"
                                 z3="2.014542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.795727"
                                 y3="0.686788"
                                 z3="-1.964098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.045405"
                                 y3="0.624819"
                                 z3="2.347598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.155292"
                                 y3="2.465042"
                                 z3="-2.281014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.914854"
                                 y3="1.97825"
                                 z3="-2.068547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.166745"
                                 y3="1.914225"
                                 z3="2.24459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 26 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.65169999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H26ClNO/c19-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)18-16(21)7-4-12-20-18/h8-11,13,16-18,20-21H,1-7,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,16,7,8,13,17,18,19,20,15,4,14,21,9,5,6,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:47ClONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s6;s7;s8;s10s11;s9;s5;s3;s13s15;s14;s14;s17;s18;s1s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s15;s15;s16;s16;s17;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 7.459982 0.000000 8.237524 2.976554 0.000000 6.771702 4.992953 2.961695 0.000000 6.028031 3.804658 2.506900 1.556509 0.000000 6.782762 2.428281 1.493880 2.572369 1.554641 0.000000 6.731497 6.310029 4.300903 1.543134 2.546607 3.923083 0.000000 6.721703 5.361257 3.698891 1.539721 2.594196 3.173797 2.523651 0.000000 6.559504 1.446086 2.527807 3.956255 2.568768 1.559041 5.106827 4.589444 0.000000 7.881486 7.516669 5.201995 2.532719 3.909883 5.089322 1.535442 2.958588 6.431675 0.000000 7.879557 6.733374 4.707823 2.527619 3.939230 4.530960 2.957819 1.536102 6.024699 2.533009 0.000000 7.882453 7.766161 5.641252 2.967830 4.435978 5.418332 2.535994 2.534005 6.844003 1.535350 1.535251 0.000000 7.334018 2.362705 2.961688 4.637324 3.247312 2.589190 5.549294 5.621425 1.533553 6.905301 6.959908 7.603172 0.000000 4.515221 4.224026 3.852833 2.547059 1.513255 2.541272 3.077869 3.076255 2.974777 4.503472 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4.566828 0.000000 7.071774 6.427268 4.373321 2.187796 2.745805 4.132744 1.104428 3.489236 5.138508 2.173002 3.963100 3.490613 5.268761 3.391185 4.421127 5.430437 4.597136 3.396506 5.543427 4.589410 5.519069 2.523016 2.398716 4.740131 1.769923 0.000000 7.056341 4.713916 3.286941 2.180450 2.817157 2.811287 3.487590 1.105221 4.211376 3.964892 2.174100 3.489957 5.393510 3.386368 4.632724 5.618171 3.258804 4.683669 4.482048 5.610977 5.506248 2.504175 3.835503 2.143141 3.803228 4.338318 0.000000 5.781558 5.635689 4.465748 2.185993 2.866576 3.612418 2.794449 1.106238 4.807078 3.361011 2.169775 2.808934 5.930551 2.761360 5.567043 6.455564 2.594205 3.766053 3.512253 4.454171 4.328862 3.093219 3.843430 3.191654 2.610526 3.804511 1.776537 0.000000 5.538148 2.080040 3.492776 4.235903 2.763611 2.220711 5.233431 4.743528 1.111951 6.640228 6.258942 6.987578 2.188533 2.555161 3.931989 3.510062 2.707675 3.297021 3.528283 4.002236 4.078251 4.703007 3.097162 2.604136 5.199163 5.323255 4.460520 4.701299 0.000000 8.824299 7.598800 4.989053 2.818975 4.217150 5.198481 2.175645 3.397128 6.592808 1.107025 2.834138 2.174609 6.942232 5.109720 5.347958 6.735292 5.948695 5.539477 7.004342 6.657357 7.297064 2.574765 4.273753 5.465274 3.088201 2.487274 4.229105 4.065849 6.973767 0.000000 8.084208 8.436520 6.179270 3.492726 4.715184 6.019832 2.175192 3.955447 7.269484 1.105653 3.490619 2.176315 7.642348 5.133438 6.512107 7.726077 5.952287 5.205432 6.720687 6.063823 6.753412 3.769445 4.753618 6.279325 2.488071 2.506645 5.005586 4.173795 7.402264 1.768698 0.000000 8.087042 7.220339 5.460632 3.488199 4.759369 5.203917 3.958093 2.175970 6.649563 3.490994 1.105413 2.176727 7.728478 5.138350 6.651022 7.854775 5.005169 6.130617 5.892260 6.879934 6.757361 3.750986 5.616293 4.647918 4.190115 5.006526 2.506696 2.487912 6.814429 3.840264 4.328267 0.000000 8.818676 6.767751 4.430203 2.807326 4.238847 4.610416 3.388514 2.176256 6.163979 2.832382 1.107165 2.176118 6.992028 5.104060 5.445313 6.818706 5.371733 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0.000000 7.167689 0.973318 3.486244 5.164926 4.069811 2.736046 6.527348 5.260029 2.007469 7.690608 6.642038 7.757195 3.220809 4.276040 4.300719 3.902858 3.973651 5.362408 4.862636 6.058623 5.823956 5.338206 4.631754 2.488404 6.687488 6.791960 4.516998 5.422541 2.267013 7.856095 8.632337 6.990953 6.758982 8.710765 7.971820 3.128067 4.075746 3.349384 5.064998 5.005409 3.645347 4.923323 3.459933 5.920720 0.000000 2.847276 5.633707 6.483597 5.358764 4.717721 5.032030 5.891514 4.877119 5.045894 6.959937 6.127318 6.631141 6.282972 3.426081 7.420248 7.504449 2.165910 3.893031 1.089654 3.424865 2.163975 6.348107 5.544213 4.585923 5.207680 6.515722 4.865871 3.986280 4.165927 7.777421 7.512881 6.156152 6.991077 7.633917 6.092889 6.829797 6.203620 6.645496 8.432110 7.378341 7.908141 8.354671 2.483844 4.982866 5.097891 0.000000 2.848117 6.930717 7.042999 5.484633 4.680266 5.803655 5.087078 6.054128 5.659240 6.387566 7.188833 6.922213 5.950760 3.427692 7.199238 7.185284 3.894374 2.165871 3.425081 1.089730 2.164624 6.455647 4.640742 6.195942 4.237700 5.033865 6.622532 5.402321 4.864885 7.218204 6.448577 7.762001 7.972841 7.942525 6.423949 7.823313 5.150825 6.358562 8.252612 6.611688 8.047624 7.540030 4.984113 2.484605 7.007751 4.320960 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2968099 0.2143437 0.1454672</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-9.92546 -9.91611 -9.91531 -9.91522 -9.91310 -9.91138 -9.91037 -9.90224 -9.88927 -9.88691 -9.88482 -9.87949 -9.87930 -9.87909 -9.87770 -9.87741 -9.18580 -7.01102 -6.99772 -6.99717 -0.93712 -0.83031 -0.82495 -0.78025 -0.74981 -0.71358 -0.70491 -0.69437 -0.66675 -0.66022 -0.65809 -0.60910 -0.57393 -0.56287 -0.55423 -0.53957 -0.53505 -0.51639 -0.49464 -0.48741 -0.46496 -0.45048 -0.44328 -0.42938 -0.42195 -0.40896 -0.40746 -0.39733 -0.39096 -0.38638 -0.38124 -0.37839 -0.37086 -0.36424 -0.35720 -0.35109 -0.34608 -0.33176 -0.32505 -0.32103 -0.31937 -0.31739 -0.30952 -0.29547 -0.29255 -0.29003 -0.28902 -0.27892 -0.27364 -0.27016 -0.26343 -0.26008 -0.25095 -0.24322 -0.23968 -0.22325 -0.20794 -0.16554</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.04834 -0.04198 0.02299 0.03948 0.06826 0.07962 0.08331 0.09170 0.09621 0.09865 0.10294 0.10905 0.11603 0.12152 0.12803 0.13065 0.13245 0.13607 0.14326 0.14663 0.14825 0.15408 0.15598 0.16552 0.16699 0.17090 0.17741 0.18219 0.18850 0.19399 0.19834 0.19955 0.20329 0.20651 0.20976 0.21453 0.21687 0.21857 0.22272 0.22724 0.23301 0.23804 0.24426 0.24464 0.25255 0.26473 0.26964 0.28008 0.28617 0.29070 0.29448 0.29655 0.30477 0.30881 0.30981 0.32506 0.32764 0.33214 0.33412 0.34803 0.35292 0.35779 0.36405 0.36833 0.37531 0.37930 0.38319 0.38661 0.40158 0.40481 0.40879 0.42001 0.42404 0.42854 0.43018 0.44122 0.44448 0.46147 0.46458 0.47792 0.48053 0.49146 0.49226 0.49969 0.50655 0.51449 0.52610 0.53522 0.54390 0.55722 0.55997 0.57373 0.58214 0.59311 0.60082 0.60531 0.62702 0.64135 0.65054 0.65506 0.65985 0.69396 0.69955 0.70645 0.72002 0.73105 0.74984 0.76369 0.77225 0.78592 0.82565 0.83424 0.84729 0.85560 0.87672 0.89115 0.90355 0.91771 0.92538 0.93399 0.93926 0.96142 0.96594 0.96992 0.98459 0.99925 1.00187 1.01952 1.03493 1.04749 1.05344 1.07229 1.09065 1.10055 1.10550 1.11152 1.12204 1.12927 1.14580 1.15638 1.17293 1.18090 1.18541 1.18904 1.21444 1.22978 1.25041 1.25890 1.27511 1.29754 1.31125 1.32006 1.37722 1.39342 1.40635 1.44999 1.48082 1.48961 1.54123 1.55735 1.61474 1.80443 5.87362 5.90800 5.90842 8.85809 22.32890 22.47655 22.50530 22.55005 22.57272 22.59530 22.61347 22.62091 22.64766 22.66017 22.67655 22.69318 22.69610 22.71450 22.72635 22.73249 22.75379 22.80855 31.55237 41.54337 217.77420</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8940 -0.4206 -0.0313</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9885</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.2357 -142.6135 -123.6171</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1220 1.8420 -1.3958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.0803 -5.4580 13.5383 2.1220 1.8420 -1.3958</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">111.9051 -55.6889 -15.1473 24.2003 -43.8754 10.8908 20.1490 6.8608 -2.1555 2.8257</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5196.5801 -4259.2189 -900.8921 264.8825 -3.0570 247.5282 -55.6189 -62.6053 -84.9312 -1664.4900 -957.8579 -837.9199 9.5325 9.4438 63.9554</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.885371"
                                 y3="2.982659"
                                 z3="-0.078607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.737333"
                                 y3="2.519727"
                                 z3="-1.350721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.795409"
                                 y3="-0.398066"
                                 z3="-0.624321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.271353"
                                 y3="-1.684579"
                                 z3="0.106186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.453176"
                                 y3="-0.137748"
                                 z3="0.306176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.573179"
                                 y3="0.449026"
                                 z3="-0.620491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.64103"
                                 y3="-2.298226"
                                 z3="1.198639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.21741"
                                 y3="-2.113026"
                                 z3="-1.299774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.904841"
                                 y3="1.934612"
                                 z3="-0.267506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.706071"
                                 y3="-3.840384"
                                 z3="1.083938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.271205"
                                 y3="-3.656047"
                                 z3="-1.421932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.168878"
                                 y3="-4.278016"
                                 z3="-0.326278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.74525"
                                 y3="2.060946"
                                 z3="1.017474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.855081"
                                 y3="0.649109"
                                 z3="0.1843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.610782"
                                 y3="-0.295227"
                                 z3="0.617101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.003197"
                                 y3="1.162274"
                                 z3="0.971074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.445853"
                                 y3="0.960826"
                                 z3="-1.071112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.537724"
                                 y3="1.076047"
                                 z3="1.353627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.665791"
                                 y3="1.66692"
                                 z3="-1.160555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.760441"
                                 y3="1.781938"
                                 z3="1.290413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.307561"
                                 y3="2.067613"
                                 z3="0.026255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.289944"
                                 y3="-2.109463"
                                 z3="0.224389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.793935"
                                 y3="-0.023138"
                                 z3="1.356917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.193362"
                                 y3="0.435979"
                                 z3="-1.662998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.666005"
                                 y3="-1.883862"
                                 z3="1.106944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.269729"
                                 y3="-2.011147"
                                 z3="2.204517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.458216"
                                 y3="-1.705469"
                                 z3="-2.076542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.231528"
                                 y3="-1.70511"
                                 z3="-1.486859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.967049"
                                 y3="2.518569"
                                 z3="-0.166454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.299889"
                                 y3="-4.264977"
                                 z3="1.28341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.386993"
                                 y3="-4.250897"
                                 z3="1.855266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.638263"
                                 y3="-3.944314"
                                 z3="-2.426597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.756613"
                                 y3="-4.063058"
                                 z3="-1.325952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.162837"
                                 y3="-5.38269"
                                 z3="-0.406312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.217309"
                                 y3="-3.949456"
                                 z3="-0.483874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.372732"
                                 y3="-0.153686"
                                 z3="-1.442125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.113339"
                                 y3="1.786657"
                                 z3="1.885869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.027526"
                                 y3="3.121639"
                                 z3="1.145225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.511627"
                                 y3="-0.922215"
                                 z3="0.484568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.033609"
                                 y3="-0.740094"
                                 z3="1.452347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.696529"
                                 y3="1.552755"
                                 z3="0.202422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.530854"
                                 y3="1.193245"
                                 z3="1.94455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.957902"
                                 y3="0.651536"
                                 z3="-2.001318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.107428"
                                 y3="0.8531"
                                 z3="2.337242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.16907"
                                 y3="2.640035"
                                 z3="-2.153277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.108343"
                                 y3="1.898046"
                                 z3="-2.134033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.27176"
                                 y3="2.102734"
                                 z3="2.202586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 26 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.65169999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H26ClNO/c19-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)18-16(21)7-4-12-20-18/h8-11,13,16-18,20-21H,1-7,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,16,7,8,13,17,18,19,20,15,4,14,21,9,5,6,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:47ClONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s6;s7;s8;s10s11;s9;s5;s3;s13s15;s14;s14;s17;s18;s1s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s15;s15;s16;s16;s17;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 7.741976 0.000000 8.409607 3.007415 0.000000 6.957662 5.087222 2.925683 0.000000 6.195569 3.876191 2.533703 1.570269 0.000000 6.958864 2.485215 1.487087 2.602899 1.567616 0.000000 6.894457 6.412897 4.329308 1.549987 2.580978 3.969805 0.000000 7.017628 5.495044 3.531913 1.548928 2.632582 3.198710 2.540831 0.000000 6.873213 1.486189 2.522264 3.988292 2.594439 1.562550 5.152471 4.685392 0.000000 8.085294 7.631226 5.198852 2.561025 3.957055 5.147727 1.547785 2.984064 6.480265 0.000000 8.195576 6.869975 4.544749 2.552685 3.986166 4.571180 2.974533 1.548783 6.109283 2.549995 0.000000 8.160335 7.906787 5.555035 2.997866 4.491422 5.472692 2.554126 2.557375 6.931662 1.547392 1.546971 0.000000 7.763847 2.412238 2.957153 4.580346 3.254812 2.579722 5.522870 5.618633 1.540591 6.836792 6.908959 7.570238 0.000000 4.664527 4.331390 3.882850 2.592500 1.531514 2.565963 3.124338 3.199764 3.077956 4.581168 4.631982 4.963438 3.955988 0.000000 9.133080 3.543897 1.488804 3.652823 3.176783 2.497474 4.735831 4.651221 2.943628 5.605469 5.524725 6.292671 2.541850 4.585087 0.000000 9.133579 2.972511 2.537459 4.772763 3.838593 2.991118 5.796179 5.804986 2.556107 6.871428 6.871187 7.617757 1.546673 4.948254 1.550354 0.000000 4.111345 4.472964 4.475994 3.366452 2.590386 3.095085 4.052275 3.318120 3.580670 5.314427 4.776859 5.298769 4.810177 1.422054 5.476978 5.822650 0.000000 4.110134 5.260592 4.986114 3.528445 2.556195 3.737380 3.494825 4.353613 3.900828 4.993563 5.630321 5.623532 4.407594 1.419719 5.378659 5.554780 2.429213 0.000000 2.797913 5.473316 5.863141 4.632925 3.890512 4.443399 5.038635 4.505767 4.664748 6.261681 5.842631 6.187005 5.846232 2.474519 6.812154 7.019537 1.412380 2.818293 0.000000 2.798441 6.143732 6.267863 4.755093 3.870562 4.920210 4.598702 5.324173 4.920903 5.989455 6.566947 6.470688 5.519508 2.477334 6.735017 6.799468 2.824742 1.413264 2.455491 0.000000 1.826962 6.216206 6.614308 5.185939 4.368651 5.182637 5.248373 5.365177 5.222368 6.541473 6.639050 6.705613 6.133439 2.837567 7.334547 7.426945 2.427992 2.424344 1.407459 1.406786 0.000000 8.009746 5.099540 2.432204 1.109967 2.143486 2.709227 2.171050 2.143642 4.120024 2.778306 2.745812 3.324403 4.487674 3.494633 2.971862 4.315501 4.311564 4.406627 5.641540 5.717082 6.214843 0.000000 6.584076 4.192167 2.841087 2.144250 1.110544 2.177223 2.694477 3.528237 2.775904 4.110463 4.696228 4.978932 2.875110 2.132182 2.925062 3.442882 3.446760 2.577761 4.600398 3.987017 4.792094 2.425159 0.000000 6.778412 2.612158 2.083516 2.911508 2.180524 1.109618 4.362321 2.935922 2.167833 5.425936 4.352901 5.439554 3.497686 2.766596 3.402563 3.919312 2.755223 4.119289 4.081755 5.115350 5.076821 3.170305 3.080619 0.000000 5.954232 6.694856 5.010897 2.189654 2.860257 4.349564 1.109360 2.818374 5.405626 2.179445 3.388409 2.834295 5.918504 2.815105 5.532466 6.437178 3.589519 2.972940 4.330032 3.830084 4.413247 3.093127 3.094525 4.607626 0.000000 7.173208 6.496996 4.472072 2.191440 2.763316 4.174857 1.109986 3.506162 5.138936 2.189109 3.982064 3.514553 5.203951 3.391295 4.530191 5.463504 4.576640 3.444212 5.531094 4.628901 5.532589 2.522529 2.408732 4.804866 1.780577 0.000000 7.384051 4.855252 3.046428 2.190812 2.852214 2.829325 3.505213 1.107223 4.314571 3.987739 2.182962 3.511247 5.384175 3.518550 4.379859 5.484415 3.427171 4.846305 4.687372 5.818776 5.730531 2.479771 3.838175 2.301578 3.831282 4.353253 0.000000 6.108103 5.798244 4.320713 2.190174 2.917161 3.641054 2.812895 1.108977 4.956935 3.382972 2.175451 2.823246 6.022427 2.911500 5.464648 6.454895 2.706658 3.987098 3.678882 4.712783 4.564303 3.074035 3.875382 3.239657 2.636007 3.826875 1.789682 0.000000 5.871449 2.129882 3.472652 4.269050 2.746537 2.203758 5.258414 4.913149 1.109357 6.693213 6.421478 7.126099 2.184744 2.634021 3.939637 3.514499 3.011157 3.265793 3.861485 4.069309 4.302649 4.655717 2.968316 2.574498 5.285444 5.260177 4.663673 4.941323 0.000000 9.015001 7.675415 4.981974 2.836393 4.244114 5.240986 2.181886 3.401666 6.589091 1.109965 2.831223 2.179114 6.787328 5.166260 5.211995 6.577773 5.991695 5.648743 7.067930 6.777230 7.395663 2.597687 4.271146 5.619485 3.092828 2.500530 4.226751 4.070939 6.968767 0.000000 8.264553 8.551595 6.203640 3.520707 4.764861 6.081222 2.191014 3.986564 7.321397 1.107756 3.512671 2.192588 7.590566 5.204336 6.492929 7.690147 5.977391 5.352634 6.763953 6.212931 6.852549 3.796247 4.783173 6.403376 2.498136 2.527199 5.034194 4.204164 7.446780 1.781232 0.000000 8.457774 7.371295 5.254920 3.514085 4.811366 5.239650 3.981451 2.190996 6.759499 3.512728 1.107782 2.191860 7.705384 5.288037 6.374505 7.691850 5.152664 6.348476 6.099154 7.149110 7.020321 3.756646 5.633986 4.808836 4.217538 5.031915 2.517386 2.499821 7.032363 3.840196 4.357630 0.000000 9.112078 6.874367 4.252192 2.818449 4.261922 4.639327 3.382543 2.179915 6.197643 2.827825 1.109631 2.180153 6.851989 5.204127 5.110605 6.566638 5.491376 6.233340 6.676290 7.306094 7.478709 2.550398 4.849756 4.532735 4.066565 4.210454 2.492117 3.088448 6.686294 2.656716 3.840635 1.780786 0.000000 9.162081 8.862925 6.368808 3.999447 5.534308 6.445198 3.515974 3.518922 7.935542 2.192758 2.192667 1.107587 8.526900 6.068455 7.051034 8.451133 6.384533 6.704716 7.247397 7.534130 7.764919 4.138591 5.971828 6.402175 3.845116 4.356762 4.351946 3.833653 8.186809 2.498801 2.538885 2.534888 2.504287 0.000000 7.438886 8.194525 6.144871 3.416325 4.720677 5.808021 2.835854 2.835095 7.187572 2.180315 2.180221 1.109953 7.937630 4.842409 6.966504 8.181770 5.005084 5.393879 5.674744 6.024281 6.136286 4.023436 5.279401 5.679354 2.664829 3.844159 3.838034 2.648553 7.216387 3.091784 2.500373 2.503515 3.092929 1.781035 0.000000 8.938238 2.749404 1.030449 3.789387 3.403031 2.068027 5.261461 4.092481 2.809879 6.050568 5.054228 6.235497 3.368673 4.600450 2.077767 2.820065 4.959693 5.782824 6.313291 6.987791 7.191427 3.307619 3.808132 2.268511 5.905940 5.478657 3.362279 4.858819 3.815179 5.811508 7.093300 5.605901 4.705397 6.999056 6.824564 0.000000 7.366921 3.376726 3.396954 4.313893 2.992475 2.891863 4.974445 5.548715 2.168499 6.344742 6.800782 7.242016 1.108447 3.605672 2.861180 2.190495 4.700381 3.757460 5.668784 4.910023 5.737879 4.314887 2.301299 3.907064 5.325681 4.494871 5.534897 5.895411 2.462054 6.346167 6.978920 7.681973 6.809968 8.208956 7.567905 4.052968 0.000000 8.008184 2.583845 3.946327 5.637005 4.237320 3.517916 6.544929 6.626412 2.159922 7.900206 7.962973 8.633076 1.105020 4.702278 3.506291 2.195762 5.439888 5.006934 6.312423 5.942764 6.518926 5.588520 3.863077 4.296864 6.861905 6.191888 6.346818 6.954488 2.515902 7.875354 8.622437 8.724885 7.929919 9.606769 8.953359 4.188233 1.779457 0.000000 10.191603 4.285250 2.109447 4.324846 4.137419 3.425775 5.380816 5.192851 3.939848 6.008271 5.829585 6.647330 3.507610 5.600069 1.105531 2.200064 6.438754 6.429849 7.805471 7.800308 8.383843 3.443326 3.923081 4.179427 6.282933 5.196668 4.858283 6.122358 4.982656 5.436078 6.910330 6.642991 5.219483 7.272485 7.441817 2.366403 3.879873 4.357955 0.000000 8.883296 4.309455 2.118082 3.214695 2.887068 2.800628 3.999390 4.475292 3.374324 4.871625 5.261754 5.774192 2.849227 4.319692 1.108454 2.188773 5.415400 4.919878 6.715961 6.321225 7.080071 2.534447 2.353567 3.804606 4.849112 3.618477 4.474109 5.268926 4.184504 4.463919 5.659488 6.228634 4.893439 6.528282 6.451442 2.972683 2.723842 3.873931 1.776035 0.000000 9.692079 2.680622 2.846658 5.483774 4.568874 3.413315 6.656729 6.312000 2.856600 7.684471 7.378924 8.287364 2.174870 5.624702 2.183082 1.106350 6.300883 6.357549 7.488290 7.539406 8.022566 5.001714 4.364234 4.123003 7.287684 6.432224 5.811454 6.972030 3.870127 7.371906 8.568752 8.098735 7.028244 9.099622 8.862646 2.714574 3.092180 2.477063 2.497854 3.095928 0.000000 9.795941 3.979332 3.484701 5.459378 4.591652 3.985115 6.284516 6.633482 3.512657 7.314606 7.609771 8.220602 2.191064 5.692352 2.196407 1.107718 6.698453 6.098407 7.852245 7.344212 8.116966 4.936632 3.973596 4.972596 6.969307 5.777656 6.415459 7.306167 4.348970 6.937605 8.041615 8.498307 7.250504 9.010416 8.825097 3.824270 2.489973 2.572474 2.570425 2.494355 1.786535 0.000000 4.955397 4.191441 4.133416 3.377880 2.817559 2.890340 4.363626 2.946743 3.584367 5.455233 4.400285 5.210638 4.981252 2.188037 5.350267 5.805899 1.095007 3.431043 2.157492 3.919496 3.411338 4.198774 3.847318 2.188347 4.073199 5.025188 2.750731 2.427616 3.249304 6.045129 6.252296 4.626540 5.061924 6.244832 5.005784 4.440211 5.082445 5.646749 6.210641 5.458626 6.135247 6.781576 0.000000 4.964293 5.582195 5.056522 3.649447 2.746360 4.012120 3.383016 4.776810 4.126517 4.874490 5.929845 5.781562 4.247800 2.177258 5.151606 5.299103 3.426808 1.096521 3.914765 2.165882 3.414131 4.357559 2.311711 4.633524 3.052311 2.987184 5.336572 4.602563 3.653182 5.411637 5.134320 6.777128 6.407983 6.812873 5.679355 5.947190 3.383579 4.864671 6.177210 4.524323 6.223575 5.662167 4.345813 0.000000 7.361167 0.990703 3.458333 5.235341 4.087699 2.739533 6.596850 5.386589 2.030658 7.793704 6.791940 7.895521 3.274292 4.309703 4.285941 3.912718 4.130193 5.337111 5.030738 6.074160 5.922121 5.383669 4.615728 2.459724 6.767754 6.824339 4.670794 5.557739 2.325312 7.936237 8.729201 7.163063 6.900069 8.861017 8.090033 3.124006 4.128688 3.442238 5.013524 5.017292 3.622090 4.946050 3.708797 5.838950 0.000000 2.925575 5.930598 6.511962 5.410742 4.773206 5.129046 5.899410 5.014197 5.349512 7.003986 6.277291 6.721104 6.650044 3.465790 7.584578 7.794681 2.184503 3.912326 1.094043 3.444031 2.176071 6.400563 5.577226 4.567732 5.185277 6.493269 5.070401 4.113879 4.567848 7.828015 7.529080 6.349808 7.150219 7.731697 6.140867 6.833204 6.590750 7.063965 8.536678 7.585874 8.154402 8.688436 2.489136 5.008779 5.329354 0.000000 2.929480 6.993502 7.145345 5.593951 4.742497 5.846190 5.224662 6.274409 5.738190 6.569230 7.436667 7.178526 6.132751 3.467974 7.458778 7.438151 3.918544 2.186710 3.444975 1.093808 2.176909 6.516518 4.665229 6.136622 4.435294 5.092761 6.835647 5.681041 4.873682 7.358621 6.636385 8.058005 8.166722 8.202773 6.705068 7.907251 5.403656 6.468167 8.525433 6.957170 8.233879 7.859678 5.013255 2.502809 6.990341 4.344521 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2983149 0.1998401 0.1384594</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= 260 260 260 260 260 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 16653 NPrTT= 82328 LenC2= 14920 LenP2D= 47155.</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= 270 RedAO= T EigKep= 7.02D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 258 258 259 259 260 MxSgAt= 47 MxSgA2= 47.</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">-1289.85761062276</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.95374694596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096136323196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.29533390158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.341586955621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.29033426392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004999637657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31792848238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027594218459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31958924379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001660761411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31967525735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086013556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31967998558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004728238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31968217398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002188398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31968265626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000482273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31968264448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31968311982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31968313363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31968313459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31968313470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31968313467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1290.31968313</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.285343228852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.829678086326e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.351199887837e+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=679441109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240584 IEndB=      240584 NGot=   939524096 MDV=   270034108</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034108 LenY=   269960767</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=  36585 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">3.51742956e-01 -1.65473175e-01 -1.23128483e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039669080 0.024188783 -0.002008508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024219817 0.009534330 -0.007510060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001570251 0.003076042 -0.000457097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004447407 -0.001894134 0.004969788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009848567 -0.002046109 0.003653771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003210194 -0.001666696 0.001548297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693913 -0.001295891 -0.000156694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003321390 -0.000067034 -0.002122588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006899428 -0.000223415 0.001016706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003382868 -0.003576849 0.006147518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000927893 -0.001962073 -0.006828182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001522674 -0.006266468 -0.000724998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005062893 0.006192747 0.005930888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010401883 -0.003820173 0.007281775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003826298 -0.008242912 0.000005435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007649684 0.001587142 -0.000000511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001251090 -0.001596279 -0.005146491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000925467 -0.000978226 0.002354658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132044 0.000061836 -0.007209778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002500252 0.000750566 0.007123660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018806634 -0.011515209 0.001532702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006354778 0.004937052 -0.001112958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005614691 -0.000687297 -0.007439747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003255333 0.002629590 0.007301111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452816 -0.000162409 -0.000791738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002199290 0.001167989 0.002594641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908980 -0.000333332 -0.001839468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367060 -0.000545246 0.000817737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000348313 -0.003958790 0.004241099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002056577 0.000029585 -0.000876385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001181678 -0.001028056 0.001264925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000973316 -0.000556766 -0.001740680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514875 -0.000110187 0.001381218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089148 -0.001812870 -0.000209019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001310949 0.001955196 0.000024803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187077 -0.001409339 -0.001228788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000721638 -0.001267573 0.000997390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002903144 -0.001918599 -0.001162351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661686 0.001398995 -0.000073479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001935893 0.001079590 -0.002001796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001431202 -0.001859631 -0.000250523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000151500 0.000094434 0.002810529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065684 0.000138688 -0.002995323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002431171 -0.001049197 0.003076842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007825866 0.000390791 -0.011885437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001827612 0.001304471 -0.002420314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117773 0.001332934 0.002117419</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039669080</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005939785</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">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">-1290.32989850347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.32997951433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081010859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.32997874671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000767620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33062665863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000647911919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33062845368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001795047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33062814535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000308327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33062859305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33062860002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33062860238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33062860248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33062860251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1290.33062860</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.284618503671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.775033395543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.324283340287e+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=679441109.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240584 IEndB=      240584 NGot=   939524096 MDV=   270034108</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034108 LenY=   269960767</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=  36585 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">
                  <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="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="270">-100.701918 -18.758470 -13.977397 -9.968088 -9.945182 -9.929804 -9.923827 -9.922888 -9.922573 -9.917914 -9.917489 -9.915133 -9.909074 -9.892830 -9.890330 -9.886879 -9.882955 -9.882116 -9.881913 -9.881305 -9.879837 -9.180938 -7.006640 -6.992995 -6.992682 -0.924425 -0.826525 -0.810330 -0.768926 -0.745412 -0.712357 -0.703927 -0.691790 -0.668660 -0.659447 -0.657838 -0.609815 -0.571767 -0.562999 -0.555026 -0.540475 -0.534912 -0.515191 -0.494509 -0.486523 -0.462002 -0.449618 -0.442276 -0.426621 -0.419938 -0.409571 -0.406554 -0.396416 -0.390480 -0.385496 -0.380632 -0.377558 -0.370853 -0.361916 -0.353097 -0.348507 -0.344738 -0.332446 -0.324467 -0.321293 -0.320407 -0.318287 -0.310281 -0.296631 -0.294166 -0.288862 -0.285512 -0.279874 -0.275954 -0.268471 -0.267778 -0.260320 -0.252636 -0.245489 -0.240349 -0.225654 -0.213081 -0.166110 -0.053162 -0.047502 -0.014817 0.034571 0.068184 0.073304 0.078481 0.085548 0.092021 0.095566 0.102855 0.105843 0.113666 0.118705 0.119363 0.129353 0.130762 0.133781 0.141136 0.141688 0.144551 0.152012 0.154567 0.161610 0.164165 0.171109 0.172925 0.178120 0.185209 0.188012 0.193795 0.196490 0.199319 0.204630 0.205466 0.210346 0.212044 0.214210 0.221461 0.224020 0.226733 0.232822 0.235256 0.240516 0.246537 0.255803 0.262240 0.277479 0.280437 0.283651 0.290768 0.295201 0.297183 0.306366 0.307273 0.319179 0.322852 0.329354 0.333831 0.337703 0.349207 0.355523 0.360839 0.363876 0.368955 0.373339 0.380741 0.381814 0.394455 0.400785 0.404198 0.409930 0.414628 0.418372 0.421277 0.430387 0.438524 0.449952 0.457301 0.469035 0.472614 0.479873 0.481939 0.492928 0.495145 0.510033 0.516451 0.527704 0.531334 0.547236 0.553939 0.563019 0.573292 0.587559 0.591726 0.596365 0.612238 0.625994 0.632505 0.640964 0.652935 0.693815 0.696319 0.709988 0.713207 0.722151 0.749591 0.755202 0.772009 0.781504 0.811527 0.820763 0.840813 0.843888 0.868726 0.881704 0.894560 0.901911 0.920646 0.933312 0.940013 0.954353 0.966109 0.969018 0.983078 0.994109 1.002025 1.019914 1.026249 1.039389 1.043913 1.075836 1.081787 1.095870 1.100331 1.110216 1.123389 1.127261 1.143690 1.151922 1.165684 1.179080 1.183828 1.187215 1.204342 1.228852 1.239400 1.242082 1.268184 1.288507 1.301288 1.314712 1.366367 1.375471 1.404392 1.436169 1.466117 1.474934 1.515199 1.535473 1.625416 1.789894 5.876257 5.907287 5.912060 8.807027 22.320891 22.471924 22.504712 22.539363 22.564923 22.593886 22.608186 22.621014 22.642931 22.649939 22.672186 22.683082 22.684144 22.702510 22.719423 22.721984 22.740888 22.785849 31.551413 41.530740 217.708564</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">137.016901 29.118364 22.048445 15.956533 15.959464 15.957988 15.954776 15.954430 15.954642 15.954074 15.954453 15.958837 15.956414 15.956990 15.957881 15.957833 15.958330 15.958501 15.958210 15.957292 15.957114 21.398083 20.479145 20.497495 20.497500 2.493857 1.707986 1.859557 2.041939 1.514355 1.633538 1.490596 1.604856 1.665759 1.659980 1.407578 1.604188 1.399156 1.503202 1.514906 1.512306 1.379248 1.387828 1.265602 1.187346 1.202707 1.436766 1.272897 1.277465 1.340169 1.180928 1.109167 1.159223 1.184118 1.138745 1.160892 1.056287 1.341349 1.451532 1.361221 1.175895 1.272664 1.294257 1.252870 1.359610 1.325128 1.393505 1.447164 1.254851 1.474714 1.142834 1.732103 1.246599 1.295876 2.029540 2.040112 1.162293 1.488839 1.361878 1.149476 2.057166 1.799330 1.765605 1.382394 1.561001 2.633929 1.363906 1.234031 1.410475 1.277741 1.553386 1.251519 1.223148 1.104140 1.124131 1.202847 1.197905 1.208294 1.246948 1.253508 1.063375 1.278287 1.303254 1.235915 1.336303 1.168029 1.363704 1.277926 1.291166 1.310228 1.486383 1.422779 1.474632 1.430684 1.321969 1.300111 1.315642 1.365887 1.433833 1.375326 1.213843 1.183747 1.365702 1.453022 1.610855 1.334459 1.432281 1.377790 1.541572 1.545685 1.475861 1.420614 1.421890 1.362360 1.512753 1.399948 1.439785 1.418378 1.517363 1.370959 1.549226 1.776898 1.622595 1.780866 1.852404 1.784002 1.880336 1.774020 1.445288 1.657123 1.841387 2.270961 1.881381 2.105606 2.175197 1.865106 2.026755 2.133082 2.297337 2.263971 2.266633 1.992036 2.263114 2.179915 2.277918 2.315877 2.397203 2.302868 1.941260 2.165792 2.451288 2.383869 2.226396 2.127001 1.940830 2.047249 2.064202 2.026125 2.029130 2.968919 2.364336 2.992524 2.096785 1.953369 2.407332 3.004963 2.401633 1.791268 2.316765 2.438808 2.150139 2.111918 2.630138 2.376293 2.427991 2.503982 2.753266 2.873837 2.762501 2.841605 2.686130 2.781479 2.823642 2.882465 2.991825 3.074702 3.007085 3.076387 3.101220 3.017308 2.972926 2.810151 3.056414 3.081671 2.985508 2.782297 2.829603 2.938058 2.874309 2.692507 2.915151 2.663645 2.882181 2.832264 2.954139 2.713997 2.827574 2.815297 2.661230 2.726460 2.804193 2.720325 2.945607 2.814453 2.743107 2.812000 2.969376 2.847482 2.945008 3.069198 2.964083 3.083922 3.564072 3.491427 4.845433 16.519437 16.515506 16.580379 34.859700 57.407232 57.418857 57.417559 57.409429 57.408684 57.411978 57.405193 57.411004 57.402400 57.393340 57.377154 57.370778 57.387378 57.397610 57.393397 57.393243 57.388269 57.388869 80.071405 105.847387 561.918345</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.284618503671D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4970.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T05:48:06.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.015698 -0.441627 -0.258251 0.041487 -0.301235 -0.298417 -0.456643 -0.460069 -0.117677 -0.418242 -0.428516 -0.394872 -0.425222 0.498638 -0.484161 -0.384751 -0.376272 -0.442313 -0.258012 -0.222540 -0.168422 0.241754 0.222263 0.228347 0.219166 0.186014 0.196779 0.218198 0.236050 0.197066 0.195362 0.195851 0.199542 0.198888 0.193719 0.264657 0.203653 0.228176 0.220039 0.204879 0.223389 0.196741 0.253206 0.247249 0.335272 0.253483 0.253073</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="78">-9.92980 -9.92383 -9.92289 -9.92257 -9.91791 -9.91749 -9.91513 -9.90907 -9.89283 -9.89033 -9.88688 -9.88296 -9.88212 -9.88191 -9.88131 -9.87984 -9.18094 -7.00664 -6.99299 -6.99268 -0.92443 -0.82653 -0.81033 -0.76893 -0.74541 -0.71236 -0.70393 -0.69179 -0.66866 -0.65945 -0.65784 -0.60981 -0.57177 -0.56300 -0.55503 -0.54047 -0.53491 -0.51519 -0.49451 -0.48652 -0.46200 -0.44962 -0.44228 -0.42662 -0.41994 -0.40957 -0.40655 -0.39642 -0.39048 -0.38550 -0.38063 -0.37756 -0.37085 -0.36192 -0.35310 -0.34851 -0.34474 -0.33245 -0.32447 -0.32129 -0.32041 -0.31829 -0.31028 -0.29663 -0.29417 -0.28886 -0.28551 -0.27987 -0.27595 -0.26847 -0.26778 -0.26032 -0.25264 -0.24549 -0.24035 -0.22565 -0.21308 -0.16611</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.05316 -0.04750 -0.01482 0.03457 0.06818 0.07330 0.07848 0.08555 0.09202 0.09557 0.10286 0.10584 0.11367 0.11870 0.11936 0.12935 0.13076 0.13378 0.14114 0.14169 0.14455 0.15201 0.15457 0.16161 0.16417 0.17111 0.17293 0.17812 0.18521 0.18801 0.19380 0.19649 0.19932 0.20463 0.20547 0.21035 0.21204 0.21421 0.22146 0.22402 0.22673 0.23282 0.23526 0.24052 0.24654 0.25580 0.26224 0.27748 0.28044 0.28365 0.29077 0.29520 0.29718 0.30637 0.30727 0.31918 0.32285 0.32935 0.33383 0.33770 0.34921 0.35552 0.36084 0.36388 0.36895 0.37334 0.38074 0.38181 0.39445 0.40078 0.40420 0.40993 0.41463 0.41837 0.42128 0.43039 0.43852 0.44995 0.45730 0.46904 0.47261 0.47987 0.48194 0.49293 0.49515 0.51003 0.51645 0.52770 0.53133 0.54724 0.55394 0.56302 0.57329 0.58756 0.59173 0.59636 0.61224 0.62599 0.63250 0.64096 0.65293 0.69381 0.69632 0.70999 0.71321 0.72215 0.74959 0.75520 0.77201 0.78150 0.81153 0.82076 0.84081 0.84389 0.86873 0.88170 0.89456 0.90191 0.92065 0.93331 0.94001 0.95435 0.96611 0.96902 0.98308 0.99411 1.00202 1.01991 1.02625 1.03939 1.04391 1.07584 1.08179 1.09587 1.10033 1.11022 1.12339 1.12726 1.14369 1.15192 1.16568 1.17908 1.18383 1.18721 1.20434 1.22885 1.23940 1.24208 1.26818 1.28851 1.30129 1.31471 1.36637 1.37547 1.40439 1.43617 1.46612 1.47493 1.51520 1.53547 1.62542 1.78989 5.87626 5.90729 5.91206 8.80703 22.32089 22.47192 22.50471 22.53936 22.56492 22.59389 22.60819 22.62101 22.64293 22.64994 22.67219 22.68308 22.68414 22.70251 22.71942 22.72198 22.74089 22.78585 31.55141 41.53074 217.70856</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                        <array dataType="xsd:string"
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                            dictRef="x:d"
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.65169999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H26ClNO/c19-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)18-16(21)7-4-12-20-18/h8-11,13,16-18,20-21H,1-7,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,16,7,8,13,17,18,19,20,15,4,14,21,9,5,6,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:47ClONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s6;s7;s8;s10s11;s9;s5;s3;s13s15;s14;s14;s17;s18;s1s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s15;s15;s16;s16;s17;s18;s2;s19;s20;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209484</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Nov-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H26ClNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.88537"
                        y3="2.98266"
                        z3="-0.07861"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.73733"
                        y3="2.51973"
                        z3="-1.35072"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.79541"
                        y3="-0.39807"
                        z3="-0.62432"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.27135"
                        y3="-1.68458"
                        z3="0.10619"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.45318"
                        y3="-0.13775"
                        z3="0.30618"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.57318"
                        y3="0.44903"
                        z3="-0.62049"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64103"
                        y3="-2.29823"
                        z3="1.19864"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.21741"
                        y3="-2.11303"
                        z3="-1.29977"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.90484"
                        y3="1.93461"
                        z3="-0.26751"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70607"
                        y3="-3.84038"
                        z3="1.08394"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.27121"
                        y3="-3.65605"
                        z3="-1.42193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.16888"
                        y3="-4.27802"
                        z3="-0.32628"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.74525"
                        y3="2.06095"
                        z3="1.01747"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.85508"
                        y3="0.64911"
                        z3="0.1843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61078"
                        y3="-0.29523"
                        z3="0.6171"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.0032"
                        y3="1.16227"
                        z3="0.97107"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.44585"
                        y3="0.96083"
                        z3="-1.07111"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.53772"
                        y3="1.07605"
                        z3="1.35363"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.66579"
                        y3="1.66692"
                        z3="-1.16056"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.76044"
                        y3="1.78194"
                        z3="1.29041"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.30756"
                        y3="2.06761"
                        z3="0.02626"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28994"
                        y3="-2.10946"
                        z3="0.22439"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.79394"
                        y3="-0.02314"
                        z3="1.35692"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.19336"
                        y3="0.43598"
                        z3="-1.6630"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.66601"
                        y3="-1.88386"
                        z3="1.10694"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.26973"
                        y3="-2.01115"
                        z3="2.20452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.45822"
                        y3="-1.70547"
                        z3="-2.07654"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.23153"
                        y3="-1.70511"
                        z3="-1.48686"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.96705"
                        y3="2.51857"
                        z3="-0.16645"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.29989"
                        y3="-4.26498"
                        z3="1.28341"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.38699"
                        y3="-4.2509"
                        z3="1.85527"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.63826"
                        y3="-3.94431"
                        z3="-2.4266"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.75661"
                        y3="-4.06306"
                        z3="-1.32595"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.16284"
                        y3="-5.38269"
                        z3="-0.40631"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.21731"
                        y3="-3.94946"
                        z3="-0.48387"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.37273"
                        y3="-0.15369"
                        z3="-1.44213"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.11334"
                        y3="1.78666"
                        z3="1.88587"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.02753"
                        y3="3.12164"
                        z3="1.14522"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.51163"
                        y3="-0.92222"
                        z3="0.48457"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.03361"
                        y3="-0.74009"
                        z3="1.45235"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.69653"
                        y3="1.55276"
                        z3="0.20242"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.53085"
                        y3="1.19325"
                        z3="1.94455"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.9579"
                        y3="0.65154"
                        z3="-2.00132"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.10743"
                        y3="0.8531"
                        z3="2.33724"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.16907"
                        y3="2.64004"
                        z3="-2.15328"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.10834"
                        y3="1.89805"
                        z3="-2.13403"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.27176"
                        y3="2.10273"
                        z3="2.20259"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C 18 H 26 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.65169999999983</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/C18H26ClNO/c19-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)18-16(21)7-4-12-20-18/h8-11,13,16-18,20-21H,1-7,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,16,7,8,13,17,18,19,20,15,4,14,21,9,5,6,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:47ClONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s6;s7;s8;s10s11;s9;s5;s3;s13s15;s14;s14;s17;s18;s1s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s15;s15;s16;s16;s17;s18;s2;s19;s20;/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-16059.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=000209484-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000209484</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000431 0.000096 0.077138 0.025035</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.173414e-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">1875.8009332406</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.885371"
                                 y3="2.982659"
                                 z3="-0.078607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.737333"
                                 y3="2.519727"
                                 z3="-1.350721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.795409"
                                 y3="-0.398066"
                                 z3="-0.624321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.271353"
                                 y3="-1.684579"
                                 z3="0.106186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.453176"
                                 y3="-0.137748"
                                 z3="0.306176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.573179"
                                 y3="0.449026"
                                 z3="-0.620491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.64103"
                                 y3="-2.298226"
                                 z3="1.198639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.21741"
                                 y3="-2.113026"
                                 z3="-1.299774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.904841"
                                 y3="1.934612"
                                 z3="-0.267506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.706071"
                                 y3="-3.840384"
                                 z3="1.083938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.271205"
                                 y3="-3.656047"
                                 z3="-1.421932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.168878"
                                 y3="-4.278016"
                                 z3="-0.326278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.74525"
                                 y3="2.060946"
                                 z3="1.017474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.855081"
                                 y3="0.649109"
                                 z3="0.1843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.610782"
                                 y3="-0.295227"
                                 z3="0.617101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.003197"
                                 y3="1.162274"
                                 z3="0.971074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.445853"
                                 y3="0.960826"
                                 z3="-1.071112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.537724"
                                 y3="1.076047"
                                 z3="1.353627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.665791"
                                 y3="1.66692"
                                 z3="-1.160555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.760441"
                                 y3="1.781938"
                                 z3="1.290413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.307561"
                                 y3="2.067613"
                                 z3="0.026255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.289944"
                                 y3="-2.109463"
                                 z3="0.224389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.793935"
                                 y3="-0.023138"
                                 z3="1.356917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.193362"
                                 y3="0.435979"
                                 z3="-1.662998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.666005"
                                 y3="-1.883862"
                                 z3="1.106944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.269729"
                                 y3="-2.011147"
                                 z3="2.204517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.458216"
                                 y3="-1.705469"
                                 z3="-2.076542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.231528"
                                 y3="-1.70511"
                                 z3="-1.486859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.967049"
                                 y3="2.518569"
                                 z3="-0.166454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.299889"
                                 y3="-4.264977"
                                 z3="1.28341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.386993"
                                 y3="-4.250897"
                                 z3="1.855266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.638263"
                                 y3="-3.944314"
                                 z3="-2.426597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.756613"
                                 y3="-4.063058"
                                 z3="-1.325952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.162837"
                                 y3="-5.38269"
                                 z3="-0.406312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.217309"
                                 y3="-3.949456"
                                 z3="-0.483874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.372732"
                                 y3="-0.153686"
                                 z3="-1.442125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.113339"
                                 y3="1.786657"
                                 z3="1.885869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.027526"
                                 y3="3.121639"
                                 z3="1.145225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.511627"
                                 y3="-0.922215"
                                 z3="0.484568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.033609"
                                 y3="-0.740094"
                                 z3="1.452347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.696529"
                                 y3="1.552755"
                                 z3="0.202422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.530854"
                                 y3="1.193245"
                                 z3="1.94455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.957902"
                                 y3="0.651536"
                                 z3="-2.001318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.107428"
                                 y3="0.8531"
                                 z3="2.337242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.16907"
                                 y3="2.640035"
                                 z3="-2.153277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.108343"
                                 y3="1.898046"
                                 z3="-2.134033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.27176"
                                 y3="2.102734"
                                 z3="2.202586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 26 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.65169999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H26ClNO/c19-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)18-16(21)7-4-12-20-18/h8-11,13,16-18,20-21H,1-7,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,16,7,8,13,17,18,19,20,15,4,14,21,9,5,6,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:47ClONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s6;s7;s8;s10s11;s9;s5;s3;s13s15;s14;s14;s17;s18;s1s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s15;s15;s16;s16;s17;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 7.741976 0.000000 8.409607 3.007415 0.000000 6.957662 5.087222 2.925682 0.000000 6.195570 3.876191 2.533702 1.570268 0.000000 6.958865 2.485215 1.487086 2.602899 1.567617 0.000000 6.894457 6.412897 4.329308 1.549987 2.580977 3.969805 0.000000 7.017629 5.495043 3.531912 1.548929 2.632581 3.198710 2.540831 0.000000 6.873214 1.486189 2.522264 3.988292 2.594440 1.562550 5.152471 4.685392 0.000000 8.085294 7.631226 5.198852 2.561026 3.957055 5.147727 1.547785 2.984064 6.480266 0.000000 8.195576 6.869975 4.544749 2.552685 3.986165 4.571180 2.974532 1.548783 6.109283 2.549995 0.000000 8.160335 7.906787 5.555035 2.997867 4.491423 5.472693 2.554127 2.557375 6.931663 1.547392 1.546971 0.000000 7.763847 2.412238 2.957152 4.580346 3.254812 2.579722 5.522870 5.618633 1.540591 6.836792 6.908959 7.570238 0.000000 4.664527 4.331390 3.882850 2.592500 1.531514 2.565963 3.124338 3.199764 3.077956 4.581168 4.631982 4.963438 3.955989 0.000000 9.133081 3.543897 1.488804 3.652823 3.176783 2.497473 4.735831 4.651221 2.943628 5.605470 5.524725 6.292672 2.541849 4.585087 0.000000 9.133579 2.972511 2.537459 4.772763 3.838593 2.991118 5.796179 5.804986 2.556107 6.871429 6.871187 7.617758 1.546672 4.948254 1.550353 0.000000 4.111345 4.472963 4.475993 3.366451 2.590386 3.095085 4.052275 3.318121 3.580669 5.314427 4.776860 5.298770 4.810177 1.422054 5.476978 5.822650 0.000000 4.110134 5.260591 4.986114 3.528445 2.556195 3.737381 3.494825 4.353614 3.900828 4.993563 5.630321 5.623533 4.407595 1.419719 5.378659 5.554781 2.429213 0.000000 2.797913 5.473316 5.863141 4.632925 3.890512 4.443400 5.038634 4.505768 4.664748 6.261681 5.842631 6.187005 5.846232 2.474519 6.812155 7.019538 1.412380 2.818293 0.000000 2.798441 6.143732 6.267862 4.755093 3.870562 4.920210 4.598702 5.324173 4.920902 5.989455 6.566947 6.470688 5.519509 2.477334 6.735016 6.799468 2.824742 1.413264 2.455490 0.000000 1.826962 6.216206 6.614308 5.185939 4.368651 5.182637 5.248373 5.365177 5.222367 6.541473 6.639050 6.705613 6.133440 2.837568 7.334547 7.426944 2.427993 2.424344 1.407459 1.406786 0.000000 8.009746 5.099540 2.432203 1.109967 2.143485 2.709227 2.171049 2.143642 4.120024 2.778307 2.745812 3.324404 4.487673 3.494633 2.971862 4.315500 4.311564 4.406627 5.641540 5.717082 6.214843 0.000000 6.584076 4.192167 2.841087 2.144250 1.110544 2.177224 2.694476 3.528237 2.775905 4.110463 4.696228 4.978932 2.875110 2.132182 2.925062 3.442882 3.446761 2.577761 4.600398 3.987018 4.792095 2.425159 0.000000 6.778412 2.612158 2.083515 2.911508 2.180524 1.109618 4.362320 2.935922 2.167833 5.425936 4.352901 5.439554 3.497686 2.766596 3.402563 3.919313 2.755222 4.119289 4.081755 5.115349 5.076821 3.170305 3.080620 0.000000 5.954232 6.694856 5.010896 2.189654 2.860257 4.349564 1.109360 2.818375 5.405626 2.179445 3.388410 2.834296 5.918504 2.815104 5.532467 6.437178 3.589519 2.972940 4.330032 3.830084 4.413247 3.093127 3.094525 4.607626 0.000000 7.173207 6.496996 4.472072 2.191440 2.763316 4.174857 1.109986 3.506162 5.138936 2.189109 3.982064 3.514554 5.203951 3.391294 4.530192 5.463504 4.576640 3.444211 5.531094 4.628901 5.532588 2.522529 2.408731 4.804866 1.780577 0.000000 7.384051 4.855252 3.046427 2.190812 2.852213 2.829324 3.505212 1.107223 4.314571 3.987739 2.182962 3.511247 5.384175 3.518550 4.379859 5.484415 3.427170 4.846304 4.687372 5.818775 5.730530 2.479771 3.838175 2.301577 3.831282 4.353253 0.000000 6.108103 5.798244 4.320713 2.190175 2.917161 3.641054 2.812894 1.108978 4.956935 3.382972 2.175452 2.823246 6.022427 2.911500 5.464649 6.454895 2.706658 3.987098 3.678882 4.712782 4.564303 3.074035 3.875383 3.239657 2.636008 3.826875 1.789682 0.000000 5.871449 2.129881 3.472651 4.269049 2.746537 2.203758 5.258413 4.913149 1.109356 6.693213 6.421478 7.126100 2.184743 2.634021 3.939636 3.514499 3.011157 3.265793 3.861485 4.069308 4.302649 4.655717 2.968316 2.574499 5.285444 5.260176 4.663673 4.941323 0.000000 9.015001 7.675414 4.981973 2.836393 4.244114 5.240986 2.181885 3.401666 6.589091 1.109966 2.831222 2.179115 6.787327 5.166260 5.211995 6.577773 5.991695 5.648742 7.067929 6.777230 7.395663 2.597686 4.271145 5.619484 3.092828 2.500530 4.226751 4.070939 6.968766 0.000000 8.264554 8.551594 6.203640 3.520707 4.764861 6.081223 2.191014 3.986564 7.321397 1.107756 3.512671 2.192588 7.590566 5.204336 6.492929 7.690147 5.977392 5.352634 6.763953 6.212931 6.852549 3.796247 4.783173 6.403376 2.498137 2.527199 5.034194 4.204165 7.446780 1.781232 0.000000 8.457774 7.371295 5.254919 3.514085 4.811365 5.239650 3.981451 2.190996 6.759499 3.512728 1.107782 2.191860 7.705383 5.288036 6.374505 7.691850 5.152663 6.348476 6.099154 7.149109 7.020321 3.756646 5.633985 4.808836 4.217538 5.031915 2.517386 2.499821 7.032363 3.840196 4.357630 0.000000 9.112079 6.874367 4.252193 2.818450 4.261921 4.639327 3.382543 2.179915 6.197643 2.827826 1.109631 2.180154 6.851989 5.204127 5.110605 6.566638 5.491376 6.233340 6.676290 7.306094 7.478710 2.550399 4.849756 4.532735 4.066566 4.210455 2.492118 3.088449 6.686294 2.656716 3.840635 1.780786 0.000000 9.162080 8.862924 6.368808 3.999447 5.534307 6.445197 3.515973 3.518922 7.935542 2.192758 2.192667 1.107586 8.526900 6.068454 7.051035 8.451133 6.384532 6.704715 7.247396 7.534130 7.764919 4.138591 5.971828 6.402175 3.845116 4.356762 4.351946 3.833653 8.186809 2.498802 2.538885 2.534888 2.504287 0.000000 7.438885 8.194524 6.144871 3.416325 4.720677 5.808021 2.835854 2.835095 7.187572 2.180315 2.180221 1.109953 7.937630 4.842409 6.966504 8.181770 5.005084 5.393879 5.674743 6.024281 6.136286 4.023436 5.279401 5.679353 2.664830 3.844159 3.838034 2.648553 7.216387 3.091785 2.500373 2.503515 3.092929 1.781035 0.000000 8.938238 2.749404 1.030450 3.789387 3.403031 2.068027 5.261461 4.092480 2.809879 6.050568 5.054228 6.235498 3.368673 4.600450 2.077766 2.820065 4.959692 5.782824 6.313291 6.987790 7.191427 3.307618 3.808132 2.268511 5.905940 5.478657 3.362279 4.858820 3.815179 5.811507 7.093300 5.605901 4.705397 6.999055 6.824564 0.000000 7.366921 3.376725 3.396953 4.313892 2.992475 2.891863 4.974445 5.548715 2.168499 6.344742 6.800781 7.242016 1.108447 3.605672 2.861180 2.190495 4.700381 3.757460 5.668785 4.910023 5.737879 4.314887 2.301299 3.907064 5.325681 4.494871 5.534896 5.895411 2.462053 6.346167 6.978920 7.681973 6.809968 8.208956 7.567905 4.052968 0.000000 8.008185 2.583845 3.946327 5.637005 4.237320 3.517917 6.544929 6.626413 2.159922 7.900207 7.962974 8.633077 1.105020 4.702278 3.506291 2.195763 5.439888 5.006934 6.312423 5.942764 6.518926 5.588520 3.863077 4.296864 6.861905 6.191888 6.346819 6.954489 2.515902 7.875354 8.622437 8.724885 7.929920 9.606770 8.953359 4.188234 1.779457 0.000000 10.191603 4.285250 2.109448 4.324846 4.137419 3.425775 5.380816 5.192851 3.939849 6.008272 5.829585 6.647331 3.507610 5.600069 1.105532 2.200064 6.438754 6.429849 7.805471 7.800308 8.383843 3.443326 3.923081 4.179427 6.282934 5.196668 4.858283 6.122359 4.982656 5.436078 6.910330 6.642991 5.219483 7.272486 7.441817 2.366403 3.879873 4.357956 0.000000 8.883296 4.309455 2.118082 3.214694 2.887068 2.800628 3.999389 4.475292 3.374324 4.871625 5.261754 5.774192 2.849226 4.319692 1.108454 2.188773 5.415400 4.919878 6.715961 6.321225 7.080070 2.534447 2.353566 3.804607 4.849111 3.618477 4.474109 5.268926 4.184504 4.463918 5.659488 6.228634 4.893439 6.528282 6.451441 2.972683 2.723841 3.873931 1.776035 0.000000 9.692080 2.680623 2.846658 5.483774 4.568874 3.413315 6.656729 6.312000 2.856601 7.684472 7.378924 8.287365 2.174870 5.624702 2.183081 1.106350 6.300883 6.357549 7.488291 7.539407 8.022566 5.001714 4.364234 4.123004 7.287684 6.432224 5.811454 6.972031 3.870128 7.371905 8.568752 8.098735 7.028245 9.099622 8.862645 2.714574 3.092180 2.477064 2.497853 3.095928 0.000000 9.795941 3.979332 3.484701 5.459377 4.591652 3.985115 6.284516 6.633482 3.512657 7.314606 7.609770 8.220602 2.191063 5.692351 2.196407 1.107717 6.698452 6.098407 7.852245 7.344211 8.116965 4.936632 3.973596 4.972596 6.969306 5.777656 6.415458 7.306167 4.348969 6.937605 8.041615 8.498306 7.250503 9.010416 8.825096 3.824270 2.489972 2.572473 2.570426 2.494355 1.786535 0.000000 4.955398 4.191441 4.133416 3.377880 2.817559 2.890340 4.363626 2.946743 3.584367 5.455233 4.400285 5.210638 4.981252 2.188037 5.350267 5.805900 1.095007 3.431043 2.157492 3.919496 3.411338 4.198773 3.847319 2.188347 4.073198 5.025188 2.750731 2.427616 3.249304 6.045128 6.252296 4.626540 5.061924 6.244832 5.005784 4.440211 5.082445 5.646749 6.210642 5.458626 6.135247 6.781575 0.000000 4.964293 5.582195 5.056521 3.649447 2.746360 4.012121 3.383016 4.776811 4.126517 4.874490 5.929845 5.781563 4.247800 2.177258 5.151606 5.299103 3.426808 1.096521 3.914765 2.165882 3.414131 4.357559 2.311712 4.633524 3.052311 2.987184 5.336572 4.602563 3.653182 5.411637 5.134320 6.777128 6.407983 6.812873 5.679355 5.947190 3.383579 4.864670 6.177210 4.524322 6.223575 5.662167 4.345813 0.000000 7.361167 0.990703 3.458333 5.235340 4.087699 2.739533 6.596850 5.386589 2.030658 7.793704 6.791941 7.895521 3.274292 4.309703 4.285941 3.912719 4.130193 5.337111 5.030739 6.074159 5.922121 5.383669 4.615728 2.459724 6.767753 6.824339 4.670794 5.557739 2.325312 7.936236 8.729201 7.163063 6.900069 8.861016 8.090032 3.124006 4.128687 3.442238 5.013524 5.017293 3.622091 4.946050 3.708797 5.838950 0.000000 2.925575 5.930598 6.511962 5.410742 4.773206 5.129046 5.899410 5.014198 5.349512 7.003987 6.277292 6.721104 6.650044 3.465790 7.584578 7.794681 2.184503 3.912327 1.094043 3.444031 2.176071 6.400563 5.577226 4.567732 5.185277 6.493268 5.070401 4.113879 4.567848 7.828015 7.529080 6.349808 7.150220 7.731696 6.140867 6.833204 6.590750 7.063965 8.536679 7.585874 8.154402 8.688436 2.489136 5.008780 5.329353 0.000000 2.929479 6.993502 7.145344 5.593951 4.742497 5.846191 5.224663 6.274409 5.738189 6.569230 7.436667 7.178526 6.132752 3.467974 7.458778 7.438151 3.918544 2.186709 3.444975 1.093808 2.176909 6.516518 4.665229 6.136622 4.435293 5.092761 6.835647 5.681041 4.873681 7.358621 6.636385 8.058004 8.166723 8.202773 6.705068 7.907251 5.403657 6.468167 8.525433 6.957170 8.233879 7.859678 5.013255 2.502808 6.990341 4.344521 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H26ClNO</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="-5.442433"
                                 y3="-0.726771"
                                 z3="0.052619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.72192"
                                 y3="-3.32425"
                                 z3="1.41766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.946694"
                                 y3="-0.690493"
                                 z3="0.638044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.152282"
                                 y3="1.481801"
                                 z3="-0.14989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.700628"
                                 y3="-0.01261"
                                 z3="-0.318673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.487597"
                                 y3="-0.977624"
                                 z3="0.633613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.567123"
                                 y3="2.384652"
                                 z3="-1.265644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.86915"
                                 y3="2.101351"
                                 z3="1.241215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.198504"
                                 y3="-2.479299"
                                 z3="0.312739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.124331"
                                 y3="3.826146"
                                 z3="-1.180479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.436973"
                                 y3="3.539303"
                                 z3="1.333969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.86864"
                                 y3="4.443822"
                                 z3="0.215057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.924232"
                                 y3="-2.960056"
                                 z3="-0.958329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.813792"
                                 y3="-0.20732"
                                 z3="-0.199699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.658675"
                                 y3="-1.138733"
                                 z3="-0.590248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.436501"
                                 y3="-2.639008"
                                 z3="-0.91182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.485981"
                                 y3="-0.228448"
                                 z3="1.053279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.604626"
                                 y3="-0.351483"
                                 z3="-1.369913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.886981"
                                 y3="-0.385228"
                                 z3="1.139509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.007965"
                                 y3="-0.507552"
                                 z3="-1.309946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.62977"
                                 y3="-0.522091"
                                 z3="-0.048125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.256339"
                                 y3="1.460862"
                                 z3="-0.262341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.972061"
                                 y3="-0.277462"
                                 z3="-1.362458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.139754"
                                 y3="-0.790378"
                                 z3="1.67053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.538445"
                                 y3="2.417191"
                                 z3="-1.179974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.797285"
                                 y3="1.950569"
                                 z3="-2.260966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.321375"
                                 y3="1.474989"
                                 z3="2.034376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.224348"
                                 y3="2.137587"
                                 z3="1.422275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.105862"
                                 y3="-2.641335"
                                 z3="0.210027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.217088"
                                 y3="3.808177"
                                 z3="-1.374342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.66841"
                                 y3="4.457457"
                                 z3="-1.968327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.21118"
                                 y3="3.97275"
                                 z3="2.328113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.542223"
                                 y3="3.498794"
                                 z3="1.24419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.316017"
                                 y3="5.455281"
                                 z3="0.274637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.22439"
                                 y3="4.565832"
                                 z3="0.364703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.373964"
                                 y3="-1.127104"
                                 z3="1.467886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.459156"
                                 y3="-2.475333"
                                 z3="-1.840034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.758894"
                                 y3="-4.047652"
                                 z3="-1.062577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.734535"
                                 y3="-0.921785"
                                 z3="-0.457356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.311886"
                                 y3="-0.518889"
                                 z3="-1.441249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.911827"
                                 y3="-3.256992"
                                 z3="-0.126853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.912312"
                                 y3="-2.900287"
                                 z3="-1.877415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.919502"
                                 y3="-0.119519"
                                 z3="1.984018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.116335"
                                 y3="-0.341395"
                                 z3="-2.351661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.149162"
                                 y3="-3.189146"
                                 z3="2.214647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.389729"
                                 y3="-0.398132"
                                 z3="2.111111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.600551"
                                 y3="-0.617269"
                                 z3="-2.222756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 26 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">281.65169999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H26ClNO/c19-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)18-16(21)7-4-12-20-18/h8-11,13,16-18,20-21H,1-7,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,16,7,8,13,17,18,19,20,15,4,14,21,9,5,6,1,3,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,14.3,15.3/rA:47ClONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s2s6;s7;s8;s10s11;s9;s5;s3;s13s15;s14;s14;s17;s18;s1s19s20;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s13;s13;s15;s15;s16;s16;s17;s18;s2;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2983149 0.1998401 0.1384594</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= 16653 NPrTT= 82328 LenC2= 14920 LenP2D= 47155.</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= 270 RedAO= T EigKep= 7.02D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 256 256 257 259 260 MxSgAt= 47 MxSgA2= 47.</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">-1289.89423220658</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.75860497475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.135627231833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.14809968943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389494714683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.29395249788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145852808455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.31814078700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024188289119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.32931465089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011173863890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33027157560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000956924706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33030874377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037168171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33031151408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002770314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33055733365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245819569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33055786292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000529265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33055782000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33055808689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33055810357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33055810422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33055810428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.33055810432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1290.33055810</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.284618870520e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.775033646783e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.324283284918e+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=679441561.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241036 IEndB=      241036 NGot=   939524096 MDV=   270033656</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270033656 LenY=   269960315</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=  36585 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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523352 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=679214177.</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= 36585 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.50D+02 9.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 5.55D+01 1.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 4.93D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 4.81D-04 2.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 6.17D-08 2.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 7.76D-12 2.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.29D-15 6.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 643 with 144 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 206.25 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">254.709 8.400 182.431 -2.098 1.548 181.620</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">424.135 17.059 254.662 -3.066 1.441 359.157</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">PT5905.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T06:12:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-100.70191 -18.75847 -13.97736 -9.96810 -9.94517 -9.92979 -9.92383 -9.92289 -9.92259 -9.91792 -9.91751 -9.91511 -9.90907 -9.89282 -9.89033 -9.88687 -9.88296 -9.88212 -9.88192 -9.88131 -9.87984 -9.18093 -7.00664 -6.99299 -6.99268 -0.92443 -0.82651 -0.81033 -0.76893 -0.74542 -0.71236 -0.70393 -0.69179 -0.66866 -0.65945 -0.65784 -0.60981 -0.57177 -0.56300 -0.55503 -0.54048 -0.53491 -0.51519 -0.49451 -0.48652 -0.46199 -0.44962 -0.44227 -0.42662 -0.41994 -0.40957 -0.40655 -0.39641 -0.39048 -0.38549 -0.38063 -0.37756 -0.37085 -0.36192 -0.35310 -0.34851 -0.34475 -0.33245 -0.32447 -0.32130 -0.32041 -0.31829 -0.31028 -0.29663 -0.29417 -0.28886 -0.28551 -0.27987 -0.27595 -0.26847 -0.26778 -0.26032 -0.25264 -0.24549 -0.24036 -0.22566 -0.21308 -0.16609</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.05316 -0.04751 -0.01482 0.03457 0.06818 0.07331 0.07848 0.08555 0.09202 0.09557 0.10286 0.10584 0.11367 0.11870 0.11936 0.12935 0.13076 0.13377 0.14113 0.14168 0.14455 0.15201 0.15456 0.16161 0.16417 0.17111 0.17292 0.17812 0.18521 0.18801 0.19379 0.19648 0.19931 0.20463 0.20547 0.21034 0.21204 0.21421 0.22146 0.22402 0.22673 0.23282 0.23525 0.24050 0.24653 0.25581 0.26224 0.27747 0.28043 0.28358 0.29076 0.29520 0.29715 0.30636 0.30727 0.31917 0.32284 0.32936 0.33383 0.33768 0.34920 0.35552 0.36084 0.36388 0.36897 0.37333 0.38074 0.38181 0.39445 0.40073 0.40420 0.40995 0.41469 0.41837 0.42130 0.43041 0.43853 0.44995 0.45730 0.46905 0.47262 0.47989 0.48194 0.49293 0.49514 0.51003 0.51645 0.52769 0.53135 0.54725 0.55393 0.56304 0.57331 0.58755 0.59171 0.59635 0.61224 0.62600 0.63251 0.64102 0.65298 0.69383 0.69634 0.70997 0.71321 0.72217 0.74960 0.75522 0.77203 0.78156 0.81154 0.82078 0.84081 0.84391 0.86873 0.88171 0.89456 0.90193 0.92066 0.93334 0.94001 0.95434 0.96610 0.96901 0.98307 0.99411 1.00201 1.01992 1.02624 1.03935 1.04390 1.07582 1.08178 1.09586 1.10034 1.11021 1.12339 1.12727 1.14369 1.15193 1.16568 1.17908 1.18382 1.18723 1.20433 1.22885 1.23939 1.24208 1.26818 1.28851 1.30130 1.31473 1.36636 1.37549 1.40439 1.43616 1.46612 1.47494 1.51519 1.53547 1.62542 1.78992 5.87627 5.90728 5.91206 8.80703 22.32088 22.47193 22.50472 22.53935 22.56491 22.59389 22.60819 22.62101 22.64294 22.64994 22.67219 22.68308 22.68415 22.70251 22.71942 22.72199 22.74089 22.78584 31.55145 41.53074 217.70857</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.062448 -0.450324 -0.266200 0.049143 -0.286339 -0.294576 -0.450003 -0.467425 -0.108718 -0.409511 -0.418734 -0.386062 -0.421992 0.496726 -0.481784 -0.375982 -0.384323 -0.441791 -0.242983 -0.218304 -0.118883 0.230718 0.213988 0.235429 0.212386 0.180867 0.209476 0.209110 0.227358 0.192252 0.194581 0.194746 0.195598 0.197031 0.189665 0.266577 0.196950 0.230750 0.221199 0.204161 0.225340 0.192970 0.243220 0.238137 0.331822 0.252739 0.253443</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.062448 -0.118501 0.000377 0.279861 -0.072351 -0.059146 -0.056750 -0.048839 0.118640 -0.022678 -0.028390 0.000634 0.005707 0.496726 -0.056424 0.042327 -0.141104 -0.203654 0.009756 0.035138 -0.118883</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">6.24088944e-01 8.54859452e-02 -2.34827103e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.54708877e+02 8.39958674e+00 1.82431267e+02 -2.09764023e+00 1.54787104e+00 1.81620089e+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">-16.0024 -6.1791 0.0013 0.0019 0.0020 7.5155 23.7682 30.0824 42.9553</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">16.5633 30.0684 42.8196 60.7901 66.8605 85.7119 123.8728 135.9054 148.0253 165.1873 198.1802 217.4575 230.0703 240.9344 266.7771 279.7850 308.3497 319.5814 326.7822 349.0418 381.8373 410.7803 415.4709 433.4495 442.7006 467.4137 473.3152 497.3347 518.3043 552.1021 617.4677 629.3681 654.3581 695.1736 704.6215 729.8168 762.9463 788.1733 801.8808 813.0335 826.9562 832.1531 844.1430 851.1234 868.3850 878.0761 891.4083 898.1901 916.3225 940.0015 946.1789 958.1082 961.6130 980.3410 999.0337 1019.2391 1038.8860 1051.2457 1054.8858 1063.6986 1069.2517 1074.2085 1079.0730 1100.4839 1109.9417 1115.6860 1118.3694 1142.2709 1163.5384 1171.2918 1186.9304 1191.5972 1198.1054 1218.8970 1233.8316 1240.7555 1257.0512 1260.2614 1270.8652 1272.6406 1288.5714 1298.6905 1309.1000 1315.9423 1321.1811 1333.5523 1334.6760 1336.3552 1337.5423 1340.8015 1349.1423 1354.4749 1362.7685 1368.8518 1380.9513 1389.6122 1399.8488 1451.0853 1456.1892 1460.7531 1462.2994 1463.3523 1466.1649 1467.1826 1469.6535 1475.9212 1477.3065 1581.7248 1595.7366 2953.4779 2958.7324 2963.5647 2964.8547 2965.2242 2968.4342 2972.6259 2976.9708 2977.9529 2983.1668 2985.4011 2992.5467 3012.4005 3023.8331 3024.6852 3030.2080 3039.3906 3041.4435 3047.1634 3059.6354 3124.8446 3136.4830 3165.1773 3168.9583 3426.4537 3558.9654</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.1541 5.3018 3.4269 3.6119 4.2194 3.7990 4.6213 5.3160 3.2754 3.7503 3.8009 2.3080 2.8820 3.0915 4.5285 1.0868 3.4135 3.3512 2.7571 2.3357 2.3908 2.8665 2.9294 3.0868 3.7663 2.3540 2.1882 2.3578 3.3610 2.8520 3.6612 4.7436 2.8120 2.8278 2.6757 3.1451 2.9543 1.5008 2.8137 2.3490 1.2700 1.7203 2.3585 2.0088 2.0685 2.5988 1.7709 1.4848 1.9911 2.0391 1.6042 2.2810 1.4326 2.4386 4.2802 2.7823 1.9670 1.7491 2.0187 1.1929 1.7724 2.3998 1.7765 1.5008 2.2531 2.7145 1.5419 2.3868 1.4296 1.4465 1.1647 2.0424 1.7041 1.2833 1.3225 1.3109 1.3129 1.2890 1.3155 1.1980 1.2555 1.2789 1.4946 1.3440 1.3833 1.3912 1.4618 1.3903 1.2695 1.4650 1.4581 1.4852 1.5889 1.5997 2.9695 1.5117 2.1203 1.0939 1.1176 1.0894 1.0901 1.0911 1.1402 1.1050 1.0958 2.0438 1.1714 7.1518 6.3357 1.0597 1.0770 1.0598 1.0622 1.0633 1.0667 1.0753 1.0670 1.0765 1.0798 1.0669 1.0742 1.0982 1.0951 1.1008 1.1030 1.0985 1.1033 1.0989 1.1025 1.0899 1.0886 1.0952 1.0959 1.0738 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0007 0.0028 0.0037 0.0079 0.0111 0.0164 0.0418 0.0579 0.0423 0.0603 0.0880 0.0643 0.0899 0.1057 0.1899 0.0501 0.1912 0.2017 0.1735 0.1677 0.2054 0.2850 0.2979 0.3417 0.4349 0.3030 0.2888 0.3436 0.5320 0.5122 0.8224 1.1070 0.7094 0.8052 0.7827 0.9870 1.0132 0.5493 1.0660 0.9148 0.5117 0.7019 0.9902 0.8574 0.9190 1.1806 0.8291 0.7058 0.9850 1.0616 0.8462 1.2337 0.7805 1.3808 2.5170 1.7030 1.2508 1.1389 1.3236 0.7953 1.1939 1.6316 1.2187 1.0709 1.6354 1.9908 1.1363 1.8349 1.1403 1.1692 0.9667 1.7086 1.4413 1.1233 1.1862 1.1891 1.2223 1.2062 1.2519 1.1432 1.2282 1.2709 1.5091 1.3712 1.4226 1.4577 1.5342 1.4628 1.3382 1.5517 1.5637 1.6053 1.7386 1.7660 3.3364 1.7199 2.4480 1.3571 1.3963 1.3695 1.3733 1.3767 1.4442 1.4015 1.3944 2.6231 1.5063 10.5422 9.5053 5.4465 5.5548 5.4839 5.5015 5.5084 5.5379 5.5985 5.5712 5.6245 5.6616 5.6024 5.6676 5.8716 5.8998 5.9336 5.9669 5.9788 6.0134 6.0118 6.0810 6.2702 6.3095 6.4647 6.4839 7.4276 7.9569</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.2047 0.0511 0.0652 0.3101 0.2785 0.4366 1.3512 2.2146 3.9020 0.9880 2.4401 1.6504 5.1100 3.5441 8.2976 118.4346 1.7960 2.1893 2.5831 2.7669 9.8400 0.1258 6.3400 0.2425 17.7304 10.2309 4.3034 9.2044 16.4133 19.0155 11.5439 8.0087 21.8179 68.6589 24.9523 13.6044 8.1611 0.0873 1.0162 20.6389 1.0850 21.4090 5.5193 23.2861 9.7922 9.8316 6.3034 18.2827 5.8822 37.0661 17.5887 1.6768 0.2211 8.8071 43.0581 1.2146 10.7459 0.1745 7.1851 0.6428 20.8592 19.4988 35.0394 2.8340 17.7062 2.6209 6.3859 0.5103 8.8824 9.7532 0.4155 14.6970 7.0460 58.8809 4.8385 1.4768 5.2399 2.4098 0.3744 7.9045 3.0031 2.3793 4.4491 4.7643 4.2403 1.6381 5.8877 2.3226 1.8435 0.8621 0.4207 0.7252 2.0014 7.1635 1.0626 3.3300 6.6254 7.9628 12.4554 0.4752 6.6244 5.4916 2.7143 12.8355 36.2489 67.2661 6.6902 0.6196 5.1989 31.6069 6.3090 40.8941 27.5642 45.3950 22.9120 7.1500 16.2316 30.0374 28.4417 119.0302 41.9502 73.2070 71.5083 43.9525 3.3313 49.7190 129.6592 32.7326 59.8519 10.6612 11.0650 7.3909 0.6422 0.6029 5.1732</array>
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                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
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                  <bond atomRefs2="a15 a40" order="S"/>
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                  <bond atomRefs2="a16 a41" order="S"/>
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                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">281.65169999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H26ClNO/c19-15-10-8-14(9-11-15)17(13-5-2-1-3-6-13)18-16(21)7-4-12-20-18/h8-11,13,16-18,20-21H,1-7,12H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
