<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214146</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Dec-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="-0.96636"
                        y3="4.78916"
                        z3="0.05853"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.68087"
                        y3="-0.59651"
                        z3="-0.33989"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.51562"
                        y3="-0.6532"
                        z3="2.55008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19931"
                        y3="-0.52499"
                        z3="0.04212"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.15831"
                        y3="-1.48057"
                        z3="-1.20389"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.86615"
                        y3="-1.27733"
                        z3="1.37308"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3598"
                        y3="-2.47731"
                        z3="-1.20359"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.32039"
                        y3="0.72331"
                        z3="-0.07999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09189"
                        y3="-0.70695"
                        z3="-2.54257"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.10306"
                        y3="0.67586"
                        z3="-0.2563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.74774"
                        y3="-1.86171"
                        z3="-1.50044"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.91673"
                        y3="1.99601"
                        z3="0.01593"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92978"
                        y3="-1.0380"
                        z3="2.70641"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.75252"
                        y3="-0.82059"
                        z3="3.80076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.87271"
                        y3="1.84688"
                        z3="-0.33911"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.13955"
                        y3="3.16186"
                        z3="-0.06974"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.25591"
                        y3="3.10962"
                        z3="-0.24869"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.14107"
                        y3="-0.66308"
                        z3="-0.51552"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.51962"
                        y3="-2.14514"
                        z3="-0.58076"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.04178"
                        y3="-2.33474"
                        z3="-0.76048"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.23956"
                        y3="-0.15287"
                        z3="0.12755"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.23279"
                        y3="-2.0830"
                        z3="-1.12319"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2259"
                        y3="-1.25647"
                        z3="1.52335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.14936"
                        y3="-2.35538"
                        z3="1.27698"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.15156"
                        y3="-3.25665"
                        z3="-1.96506"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.40445"
                        y3="-3.00704"
                        z3="-0.23106"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.13736"
                        y3="-0.1627"
                        z3="-2.64377"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.90684"
                        y3="0.03592"
                        z3="-2.62797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.17785"
                        y3="-1.40501"
                        z3="-3.39712"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.01302"
                        y3="-1.06673"
                        z3="-0.77831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.78912"
                        y3="-1.42068"
                        z3="-2.51235"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.53516"
                        y3="-2.6358"
                        z3="-1.44046"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.99776"
                        y3="2.0684"
                        z3="0.16886"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.48708"
                        y3="-0.83968"
                        z3="1.77371"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.06632"
                        y3="-2.12214"
                        z3="2.95847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.39456"
                        y3="-0.43899"
                        z3="3.51043"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.27047"
                        y3="-0.42706"
                        z3="3.66634"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.67417"
                        y3="-1.88504"
                        z3="4.14336"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.23526"
                        y3="-0.24241"
                        z3="4.61008"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.95891"
                        y3="1.79996"
                        z3="-0.47665"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.85107"
                        y3="4.02471"
                        z3="-0.31455"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.4306"
                        y3="-0.1400"
                        z3="-1.45142"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.64369"
                        y3="-0.16199"
                        z3="0.33904"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.97347"
                        y3="-2.61658"
                        z3="-1.41914"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.17853"
                        y3="-2.64301"
                        z3="0.34623"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.60604"
                        y3="-1.88741"
                        z3="0.07927"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.29889"
                        y3="-3.4076"
                        z3="-0.80339"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.39929"
                        y3="-1.86614"
                        z3="-1.69657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C17H28ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.64099999999985</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/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,9,13,14,19,7,17,15,18,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,11.3,14.3,15.3,17.3/rA:48ClONCCCCC3CC3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s20;s20;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-10277.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=000214146.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">000214146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">16 10 18 6 13 14 5 6 8 21 7 9 22 23 24 11 25 26 10 12 27 28 29 15 30 31 32 16 33 34 35 36 37 38 39 17 40 17 41 19 42 43 20 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8298 1.3999 1.4722 1.4821 1.4739 1.4746 1.5708 1.5648 1.5316 1.1081 1.5611 1.5476 1.1073 1.1025 1.1188 1.5471 1.1093 1.1083 1.4351 1.4087 1.1034 1.106 1.1068 1.4037 1.1063 1.1046 1.1058 1.4038 1.0942 1.1045 1.1214 1.1051 1.1043 1.121 1.1056 1.4082 1.0959 1.4079 1.0936 1.531 1.1106 1.1108 1.5444 1.1061 1.1061 1.1062 1.1041 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 6 6 13 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 23 5 5 5 11 11 25 4 4 10 5 5 5 27 27 28 2 2 8 7 7 7 30 30 31 8 8 16 3 3 3 34 34 35 3 3 3 37 37 38 10 10 17 1 1 12 15 15 16 2 2 2 19 19 42 18 18 18 20 20 44 19 19 19 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">18 13 14 14 6 8 21 8 21 21 7 9 22 9 22 22 4 23 24 23 24 24 11 25 26 25 26 26 10 12 12 27 28 29 28 29 29 8 15 15 30 31 32 31 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 12 17 17 16 41 41 19 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">117.2317 113.2496 113.5131 112.1429 112.1275 114.6838 106.8554 109.7251 107.2037 105.7335 111.6032 112.531 107.1571 110.6326 107.2123 107.4064 112.3153 108.5316 111.2884 108.5258 109.6544 106.3008 115.8724 107.6951 109.6537 108.4364 108.8084 105.909 123.5083 119.2078 117.2651 111.2865 111.7729 110.4425 107.3996 107.9062 107.8649 116.5371 121.8961 121.5668 112.075 111.6073 110.4791 107.583 107.2709 107.6078 120.783 119.1772 120.037 110.3457 113.1455 109.8274 107.5762 107.7492 108.0162 109.6149 113.7766 109.6048 108.1108 107.8926 107.6613 120.271 121.0056 118.7233 118.9574 119.3266 121.7159 118.3963 120.5363 121.0673 107.1026 109.7435 109.6699 110.8281 110.951 108.5342 111.5609 108.8333 108.8901 110.2501 110.2535 106.9244 111.3929 110.6918 111.4076 107.678 107.8325 107.6668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">18 18 10 10 10 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 6 6 21 21 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 5 5 5 25 25 25 26 26 26 4 4 12 12 4 4 10 10 2 2 8 8 8 8 33 33 10 10 40 40 1 1 12 12 2 2 2 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">10 10 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">8 15 19 42 43 4 23 24 4 23 24 34 35 36 34 35 36 37 38 39 37 38 39 7 9 22 7 9 22 7 9 22 3 23 24 3 23 24 3 23 24 10 12 10 12 10 12 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 15 2 15 16 33 16 33 17 40 17 40 1 17 1 17 16 41 16 41 15 41 15 41 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-179.7653 0.1847 -179.8776 -59.5007 59.6394 80.6272 -159.3847 -42.7486 -150.0047 -30.0166 86.6195 -53.6057 66.9765 -172.2472 176.3318 -63.0859 57.6904 55.7223 -65.4505 173.9623 -174.3511 64.4762 -56.1111 70.8907 -164.0383 -46.1967 -163.1037 -38.0327 79.8089 -46.2909 78.7802 -163.3783 -151.6985 88.3101 -27.4125 79.641 -40.3504 -156.0731 -34.7255 -154.7169 89.5604 -60.419 121.202 66.8227 -111.5563 -177.8718 3.7492 70.8853 -167.5361 -52.7353 -55.2349 66.3437 -178.8555 -172.0608 -50.4822 64.3187 66.4537 -53.6259 -173.72 -167.9465 71.974 -48.1202 -51.2406 -171.3201 68.5857 -58.3002 62.447 -177.8678 -179.4824 -58.7352 60.9501 65.7601 -173.4927 -53.8074 1.1355 -178.8147 179.5438 -0.4065 178.9701 -0.4264 0.4906 -178.9059 -179.9 0.2277 0.0476 -179.8248 179.9002 -0.2265 -0.7085 179.1647 0.2313 -179.8834 -179.8935 -0.0081 179.7267 -0.158 -0.1461 179.9692 -179.8026 58.3281 -57.8905 60.5142 -61.3551 -177.5737 -60.1383 177.9923 61.7738 60.0955 179.8704 -60.3591 -178.8571 -59.0822 60.6883 -61.0261 58.7488 178.5193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">262</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 16290 NPrTT= 79904 LenC2= 14542 LenP2D= 45015.</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= 264 RedAO= T EigKep= 5.11D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 36 out of a maximum of 262</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="138">0.00201 0.00204 0.00225 0.00292 0.00349 0.00406 0.00430 0.00464 0.00529 0.00589 0.00746 0.00905 0.01375 0.01629 0.01812 0.01984 0.02002 0.02004 0.02013 0.02018 0.02064 0.02266 0.02757 0.03306 0.03471 0.03577 0.03848 0.04378 0.04693 0.04760 0.04803 0.05070 0.05281 0.05310 0.05349 0.05357 0.05396 0.05433 0.05444 0.05451 0.05529 0.05722 0.05954 0.06949 0.06996 0.07415 0.07452 0.08138 0.08893 0.09595 0.10994 0.12041 0.12150 0.12987 0.13788 0.15186 0.15541 0.15768 0.15928 0.15934 0.15984 0.15985 0.15996 0.15999 0.16001 0.16004 0.16006 0.16010 0.16032 0.16059 0.16075 0.16088 0.16168 0.16682 0.17338 0.17664 0.18219 0.19468 0.19939 0.21871 0.21968 0.22116 0.22482 0.23426 0.23497 0.23919 0.24491 0.24915 0.25134 0.27130 0.27336 0.27847 0.28108 0.28296 0.28945 0.29338 0.29497 0.31168 0.31394 0.31450 0.31864 0.32475 0.32505 0.32540 0.32654 0.32735 0.32939 0.32981 0.33004 0.33006 0.33016 0.33018 0.33024 0.33051 0.33074 0.33105 0.33137 0.33199 0.33230 0.33241 0.33354 0.33461 0.33811 0.34090 0.34313 0.34392 0.34414 0.34596 0.35053 0.35615 0.36382 0.40972 0.41811 0.43657 0.44014 0.44862 0.46247 0.52605</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37961398D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073966 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">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 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 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</array>
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                     </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">0.000025 0.000004 0.003883 0.000740</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">-4.238256e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">16 10 18 6 13 14 5 6 8 21 7 9 22 23 24 11 25 26 10 12 27 28 29 15 30 31 32 16 33 34 35 36 37 38 39 17 40 17 41 19 42 43 20 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8306 1.4083 1.4738 1.481 1.4742 1.4753 1.5729 1.5568 1.5301 1.1096 1.5587 1.5488 1.1085 1.1037 1.121 1.5463 1.1094 1.1073 1.4294 1.4134 1.1039 1.1068 1.1064 1.4152 1.1061 1.105 1.1057 1.4082 1.095 1.1034 1.1218 1.1047 1.105 1.1215 1.1052 1.4138 1.0931 1.4017 1.0936 1.531 1.1107 1.1103 1.5446 1.1061 1.1064 1.1062 1.1042 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 6 6 13 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 23 5 5 5 11 11 25 4 4 10 5 5 5 27 27 28 2 2 8 7 7 7 30 30 31 8 8 16 3 3 3 34 34 35 3 3 3 37 37 38 10 10 17 1 1 12 15 15 16 2 2 2 19 19 42 18 18 18 20 20 44 19 19 19 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">18 13 14 14 6 8 21 8 21 21 7 9 22 9 22 22 4 23 24 23 24 24 11 25 26 25 26 26 10 12 12 27 28 29 28 29 29 8 15 15 30 31 32 31 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 12 17 17 16 41 41 19 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">118.2828 113.4164 111.8171 112.0851 111.4501 112.1494 106.4313 111.9097 108.1562 106.3762 113.1377 111.1068 106.7641 110.8352 106.9142 107.7647 113.8704 107.5909 110.7314 108.2388 108.4521 107.7595 115.7661 107.3503 109.6054 108.7195 109.0381 105.899 123.3565 119.2075 117.4332 111.5169 111.6519 110.4575 107.3687 107.9483 107.7218 116.3764 122.6017 121.0204 111.7429 111.695 110.5441 107.8032 107.3455 107.5026 121.0434 119.2303 119.7263 110.3518 113.1651 109.4888 108.1617 107.4367 108.0497 109.544 113.6594 109.7012 107.895 108.0994 107.7788 120.6006 120.9415 118.4578 118.972 119.433 121.595 118.3039 120.6502 121.0458 107.1614 109.7666 109.6452 110.7665 110.8914 108.5978 111.6388 108.89 108.852 110.2015 110.1878 106.9409 111.4132 110.7169 111.3984 107.6648 107.8284 107.6458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">18 18 10 10 10 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 6 6 21 21 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 5 5 5 25 25 25 26 26 26 4 4 12 12 4 4 10 10 2 2 8 8 8 8 33 33 10 10 40 40 1 1 12 12 2 2 2 42 42 42 43 43 43 18 18 18 44 44 44 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">10 10 18 18 18 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">8 15 19 42 43 4 23 24 4 23 24 34 35 36 34 35 36 37 38 39 37 38 39 7 9 22 7 9 22 7 9 22 3 23 24 3 23 24 3 23 24 10 12 10 12 10 12 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 15 2 15 16 33 16 33 17 40 17 40 1 17 1 17 16 41 16 41 15 41 15 41 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-177.7997 2.6455 178.5072 -61.142 58.075 66.0573 -173.9863 -56.4611 -166.012 -46.0556 71.4696 -62.2811 59.073 179.6649 169.9271 -68.7188 51.8732 56.2849 -64.4794 174.792 -175.077 64.1587 -56.5699 52.8723 178.2916 -64.4603 179.2279 -55.3528 61.8953 -64.8331 60.5862 177.8344 171.9759 52.3856 -64.263 45.4889 -74.1014 169.2499 -71.3646 169.0451 52.3965 -67.2942 112.084 58.812 -121.8098 176.7334 -3.8884 59.032 -179.3562 -64.7772 -66.5332 55.0785 169.6576 176.2765 -62.1118 52.4673 61.6925 -58.4232 -178.267 -171.6112 68.273 -51.5707 -54.9438 -175.0595 65.0968 -62.5913 58.2678 177.9216 176.5318 -62.6091 57.0447 61.5133 -177.6277 -57.9739 0.5093 -179.9283 -178.8792 0.6832 -179.9343 -0.0276 -0.5194 179.3872 179.1865 -0.8727 -0.3481 179.5927 -179.8855 0.0155 0.2083 -179.8907 -0.1694 179.9329 179.8884 -0.0093 -179.7625 0.1348 0.3369 -179.7658 179.9457 58.0484 -58.2001 60.2336 -61.6637 -177.9122 -60.4182 177.6845 61.4361 60.2316 180.02 -60.2253 -178.6303 -58.842 60.9127 -60.8488 58.9395</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.966363"
                                 y3="4.789157"
                                 z3="0.058533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.680868"
                                 y3="-0.59651"
                                 z3="-0.339888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.515621"
                                 y3="-0.653198"
                                 z3="2.550077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.199312"
                                 y3="-0.524994"
                                 z3="0.042117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.158312"
                                 y3="-1.480567"
                                 z3="-1.20389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.866145"
                                 y3="-1.277334"
                                 z3="1.373075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.359804"
                                 y3="-2.477313"
                                 z3="-1.20359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.320386"
                                 y3="0.723313"
                                 z3="-0.079993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.091889"
                                 y3="-0.706946"
                                 z3="-2.542566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.103057"
                                 y3="0.675863"
                                 z3="-0.256301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.747743"
                                 y3="-1.861708"
                                 z3="-1.500438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.916727"
                                 y3="1.996007"
                                 z3="0.015934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.92978"
                                 y3="-1.037997"
                                 z3="2.706411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.752515"
                                 y3="-0.820591"
                                 z3="3.800763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.872706"
                                 y3="1.846882"
                                 z3="-0.339105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.139549"
                                 y3="3.161857"
                                 z3="-0.069744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.255908"
                                 y3="3.109622"
                                 z3="-0.248689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.141067"
                                 y3="-0.663077"
                                 z3="-0.515517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.519617"
                                 y3="-2.145135"
                                 z3="-0.580761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.041775"
                                 y3="-2.334741"
                                 z3="-0.760475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.239556"
                                 y3="-0.152866"
                                 z3="0.127548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.232788"
                                 y3="-2.083005"
                                 z3="-1.123193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.225898"
                                 y3="-1.256472"
                                 z3="1.523352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.149357"
                                 y3="-2.355378"
                                 z3="1.276982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.151563"
                                 y3="-3.256648"
                                 z3="-1.965059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.404454"
                                 y3="-3.007042"
                                 z3="-0.231055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.137355"
                                 y3="-0.162698"
                                 z3="-2.643774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.906841"
                                 y3="0.035922"
                                 z3="-2.627973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.177853"
                                 y3="-1.405007"
                                 z3="-3.397117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.013015"
                                 y3="-1.066732"
                                 z3="-0.778309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.789115"
                                 y3="-1.420683"
                                 z3="-2.512348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.535161"
                                 y3="-2.635801"
                                 z3="-1.440463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.997763"
                                 y3="2.068405"
                                 z3="0.168855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.487077"
                                 y3="-0.839676"
                                 z3="1.773712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.066319"
                                 y3="-2.122139"
                                 z3="2.958468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.394562"
                                 y3="-0.43899"
                                 z3="3.510426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.270466"
                                 y3="-0.427063"
                                 z3="3.666343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.674167"
                                 y3="-1.885035"
                                 z3="4.143359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.235258"
                                 y3="-0.242408"
                                 z3="4.610078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.95891"
                                 y3="1.799955"
                                 z3="-0.476649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.85107"
                                 y3="4.024707"
                                 z3="-0.314548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.430596"
                                 y3="-0.139996"
                                 z3="-1.451422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.643688"
                                 y3="-0.161985"
                                 z3="0.339038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.973474"
                                 y3="-2.616584"
                                 z3="-1.419144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.178532"
                                 y3="-2.643012"
                                 z3="0.346226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.606038"
                                 y3="-1.887413"
                                 z3="0.079272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.298887"
                                 y3="-3.4076"
                                 z3="-0.803386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.399293"
                                 y3="-1.866142"
                                 z3="-1.696572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C17H28ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.64099999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,9,13,14,19,7,17,15,18,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,11.3,14.3,15.3,17.3/rA:48ClONCCCCC3CC3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.014315 0.000000 6.010716 4.309600 0.000000 5.319280 2.906283 2.531077 0.000000 6.398437 3.096611 3.860632 1.570775 0.000000 6.208090 3.144048 1.482126 1.564757 2.601425 0.000000 7.505746 4.539871 4.257940 2.590382 1.561117 3.210945 0.000000 4.119170 2.411327 3.200100 1.531565 2.611963 2.532163 3.957992 0.000000 6.081827 3.542904 5.110523 2.593305 1.547564 3.963401 2.556299 2.950445 0.000000 4.615280 1.399923 4.061974 2.613812 3.265257 3.216769 4.778209 1.435105 3.457883 0.000000 7.375667 5.693630 4.780119 3.265085 2.634077 4.111226 1.547082 4.521811 3.077835 5.614036 0.000000 2.793916 3.687174 3.714679 2.536924 3.692276 3.543889 4.855955 1.408749 3.725931 2.428254 5.019562 0.000000 6.694923 5.543728 1.473892 3.218098 4.315602 2.468533 4.205307 4.204188 5.571283 5.289495 4.364074 4.527276 0.000000 6.746798 4.807968 1.474641 3.796633 5.064266 2.472892 5.511048 4.198886 6.353417 4.705560 6.177220 4.720712 2.446498 0.000000 4.107969 2.450911 5.106714 3.899798 4.583322 4.493728 6.112294 2.477741 4.490668 1.403746 6.833138 2.815888 6.376642 5.580834 0.000000 1.829804 4.184760 4.828217 3.837770 4.886335 4.723990 6.165661 2.445262 4.689290 2.785505 6.348398 1.403764 5.755971 5.587168 2.418860 0.000000 2.802447 3.731531 5.447318 4.395806 5.273585 5.136011 6.723024 2.864896 5.033906 2.438566 7.163625 2.455709 6.592067 5.989858 1.408235 1.407853 0.000000 6.850355 1.472229 5.575187 4.378232 4.430215 4.472342 5.833051 3.754120 4.693482 2.452231 7.061338 4.880457 6.883064 5.815072 2.817757 5.058782 4.225906 0.000000 8.283545 2.416042 6.114053 5.028034 4.765812 4.879084 5.921642 4.819169 5.213737 3.728682 7.330802 6.098053 7.322976 6.261252 4.325149 6.466436 5.731241 1.531030 0.000000 9.355128 3.807103 7.535701 6.547557 6.274337 6.369746 7.416202 6.210275 6.591464 4.983114 8.833285 7.406884 8.789001 7.528037 5.263699 7.585237 6.651000 2.543060 1.544413 0.000000 5.103859 3.973039 2.577414 1.108100 2.169010 2.168415 2.681313 2.119900 2.958657 3.465140 2.800912 2.525864 2.812543 4.018663 4.596461 3.928911 4.796212 5.442881 6.135056 7.652904 0.000000 7.011506 2.546628 4.145229 2.172444 1.107266 2.698444 2.164749 2.995223 2.155508 3.185488 3.542061 4.289956 4.799133 5.109711 4.526799 5.350423 5.472143 3.710575 3.791917 5.293010 3.052361 0.000000 6.333783 2.454415 2.109737 2.181821 3.066611 1.102532 3.951268 2.605511 4.309319 2.769565 5.029855 3.762515 3.377227 2.516721 3.976371 4.710959 4.823259 3.606566 4.008191 5.437941 3.040506 2.810294 0.000000 7.249999 3.703790 2.156928 2.208550 2.630608 1.118759 2.762840 3.465099 4.160478 4.075874 3.835281 4.536398 2.636032 2.980357 5.422508 5.768298 6.162726 4.948199 5.029387 6.517804 2.713078 2.583626 1.777532 0.000000 8.380609 4.940146 5.250603 3.521004 2.172646 4.088169 1.109307 4.769358 2.820887 5.383033 2.170143 5.748003 5.229786 6.413767 6.699588 6.988392 7.422006 6.069573 5.942560 7.351534 3.744357 2.401640 4.671406 3.511059 0.000000 7.933012 4.744720 3.750373 2.772644 2.197590 2.816295 1.108346 4.275711 3.515160 5.085967 2.174293 5.225403 3.575166 4.874939 6.470421 6.573517 7.128263 6.027263 5.996649 7.495239 2.881338 2.523071 3.614027 2.067392 1.770036 0.000000 5.701805 2.966820 5.395952 2.910846 2.202816 4.231858 3.517222 2.718729 1.103442 2.818126 4.150753 3.513044 6.098218 6.507173 3.659270 4.204557 4.287854 3.940547 4.643223 5.923510 3.478444 2.451296 4.323567 4.604815 3.753693 4.364773 0.000000 5.540312 4.301972 5.238334 2.818618 2.210893 4.337750 2.924105 3.079212 1.106026 3.885079 2.874240 3.436932 5.536728 6.587468 4.775298 4.409005 5.011148 5.516561 6.196332 7.575675 2.781948 3.091386 4.842763 4.641204 3.367545 3.905440 1.780668 0.000000 7.096049 4.262934 6.004034 3.550101 2.194615 4.782070 2.712639 4.033399 1.106768 4.404236 3.226500 4.825350 6.360582 7.234081 5.406675 5.745062 6.018112 5.244726 5.526832 6.819095 3.888230 2.554126 5.118945 4.769824 2.535247 3.754333 1.787035 1.788654 0.000000 6.653858 5.730063 4.181643 2.980521 2.915769 3.817800 2.214432 4.162621 3.431476 5.429855 1.106267 4.426984 3.649315 5.626664 6.582079 5.778128 6.744181 7.170278 7.611999 9.143161 2.191092 3.929615 4.827217 3.753048 3.109519 2.579100 4.395222 3.012154 3.874368 0.000000 7.289682 5.943026 5.602317 3.746282 2.938839 4.864238 2.207316 4.748173 2.790226 5.780882 1.104616 5.129970 5.302863 7.031104 6.888845 6.347072 7.148431 7.251808 7.594302 9.049264 3.313238 3.875033 5.695100 4.711794 2.520292 3.104532 3.864602 2.382860 2.757127 1.783901 0.000000 8.373369 6.633927 5.382634 4.216804 3.576820 4.819036 2.193947 5.558674 4.097711 6.645213 1.105823 6.055394 4.725123 6.713706 7.897354 7.403588 8.244191 7.979451 8.115374 9.605765 3.727389 4.349328 5.775329 4.350496 2.518371 2.477983 5.186993 3.931456 4.076134 1.781309 1.783826 0.000000 2.911778 4.570877 3.648260 2.716488 3.896705 3.731578 4.762167 2.164438 3.984342 3.425641 4.614624 1.094196 4.117958 4.804966 3.909939 2.169222 3.441635 5.859772 6.982645 8.355025 2.234774 4.692412 4.223048 4.638706 5.738766 5.107395 4.043491 3.458540 5.045097 3.845445 4.750950 5.581921 0.000000 6.401531 5.588747 2.127006 2.886402 3.834058 2.687255 3.580074 3.988369 4.938097 5.242818 3.439848 4.211601 1.104463 3.403987 6.356797 5.533221 6.494842 7.014560 7.506099 9.022119 2.176665 4.530819 3.744674 2.830023 4.647984 3.144621 5.585080 4.758009 5.691185 2.615526 4.335794 3.828246 3.640131 0.000000 7.783666 5.978502 2.174680 3.813357 4.623562 2.840411 4.236513 4.986882 6.013528 5.962152 4.518186 5.498943 1.121401 2.785171 7.142904 6.756972 7.505919 7.261479 7.476712 8.922832 3.546221 4.968942 3.694270 2.560574 5.134687 3.375526 6.618410 6.099995 6.668886 3.996701 5.562760 4.666041 5.146301 1.795939 0.000000 6.719021 6.372576 2.120984 4.105568 5.320759 3.415257 5.239030 4.867506 6.481729 5.971575 5.220883 4.927510 1.105112 2.685205 6.912902 6.031486 6.953450 7.679380 8.213076 9.643975 3.586052 5.845513 4.210044 3.701589 6.282132 4.644770 6.968494 6.333940 7.318548 4.378332 6.114998 5.535183 4.405017 1.784736 1.801497 0.000000 6.461810 4.250627 2.118323 3.912142 5.183671 2.697021 5.902380 3.963269 6.362774 4.158941 6.700734 4.539403 3.396511 1.104275 4.876639 5.196807 5.367188 5.077795 5.616640 6.782429 4.347236 5.092648 2.298329 3.382801 6.751701 5.385276 6.328806 6.676334 7.276432 6.205829 7.459471 7.352009 4.858461 4.227462 3.809003 3.668362 0.000000 7.830455 5.225513 2.182662 4.352663 5.384335 2.842645 5.637555 4.976479 6.801763 5.392006 6.426497 5.670711 2.805367 1.120960 6.364452 6.595997 6.925451 6.144454 6.322404 7.544655 4.645168 5.288722 2.840712 2.943322 6.432479 4.836144 7.022805 7.145663 7.572510 6.003361 7.363217 6.830080 5.760059 3.823672 2.680033 3.145187 1.801543 0.000000 6.790104 5.755983 2.119188 4.576835 5.944845 3.418407 6.329150 4.875077 7.169147 5.476548 6.802435 5.120364 2.669890 1.105589 6.206367 5.889850 6.406999 6.752844 7.292052 8.521845 4.594530 6.104354 3.562468 3.947347 7.290932 5.696208 7.336901 7.274467 8.091360 6.118019 7.657641 7.295666 5.064162 3.670475 3.100643 2.431146 1.786600 1.797463 0.000000 4.962813 2.719401 5.932997 4.792214 5.314341 5.246164 6.863832 3.474230 5.192450 2.180900 7.709417 3.911731 7.270661 6.240047 1.095883 3.408929 2.160419 2.470064 3.986097 4.638383 5.585930 5.067774 4.561919 6.100809 7.341766 7.206470 4.258555 5.604957 5.992806 7.544311 7.749350 8.761619 5.005732 7.320009 7.967825 7.827915 5.417723 6.937065 6.901962 0.000000 2.943043 4.624420 6.436108 5.489246 6.336825 6.192170 7.797315 3.958464 6.001134 3.431861 8.209928 3.447541 7.590368 6.869596 2.178071 2.183347 1.093588 4.866189 6.397020 7.128957 5.863513 6.503885 5.823222 7.227795 8.471327 8.219608 5.187821 5.948465 6.939625 7.779802 8.142130 9.295913 4.344458 7.517903 8.525084 7.878558 6.177707 7.821433 7.210106 2.490604 0.000000 6.775674 2.122607 6.382823 4.880054 4.787116 5.266242 6.249256 4.086072 4.686672 2.740689 7.382090 5.061112 7.651690 6.748857 2.758977 5.055413 4.090948 1.110567 2.187820 2.808952 5.885910 4.159736 4.512858 5.773047 6.413879 6.614912 3.761980 5.468405 5.159824 7.531219 7.408775 8.347601 6.080248 7.664544 8.098514 8.443466 6.021657 7.155125 7.649998 2.221729 4.596970 0.000000 6.770898 2.121889 5.634577 4.865654 5.213299 4.759394 6.616824 4.083286 5.570127 2.740661 7.804228 5.055562 7.041472 5.634173 2.762572 5.052515 4.092717 1.110849 2.189591 2.807925 5.887051 4.566783 3.779126 5.353876 6.962093 6.708157 4.815958 6.296880 6.225047 7.790516 8.059856 8.728113 6.068737 7.305160 7.465106 7.724726 4.745509 6.007132 6.484779 2.232370 4.600983 1.803230 0.000000 8.517678 2.629890 6.305678 4.891030 4.290516 4.932824 5.339449 4.878294 4.629900 3.961170 6.763964 6.202347 7.372961 6.660031 4.722362 6.700908 6.091751 2.158893 1.106084 2.188869 5.969744 3.263803 4.249395 4.933058 5.193622 5.521424 4.147111 5.684587 4.755398 7.184966 6.953983 7.508690 7.013135 7.422294 7.475765 8.342329 6.161366 6.691927 7.726685 4.516008 6.825443 2.518629 3.092806 0.000000 8.514697 2.627151 5.554403 4.872782 4.749985 4.390775 5.753482 4.874037 5.507265 3.960501 7.210679 6.196833 6.742256 5.541496 4.725887 6.699194 6.094523 2.159664 1.106131 2.188948 5.966936 3.756315 3.467876 4.436177 5.841960 5.624545 5.107560 6.471751 5.875659 7.447656 7.629786 7.917914 7.001638 7.051247 6.789203 7.620724 4.938669 5.462237 6.589755 4.523860 6.830612 3.091951 2.524266 1.777436 0.000000 9.368750 4.153202 7.638468 6.940487 6.896989 6.628369 8.090016 6.477944 7.289017 5.192286 9.486272 7.591536 8.971263 7.444380 5.296958 7.650432 6.633366 2.815822 2.203456 1.106196 8.035193 5.964568 5.606189 6.876690 8.138456 8.094310 6.586060 8.214119 7.638008 9.692014 9.757214 10.281712 8.571716 9.308793 9.140823 9.740716 6.593029 7.480494 8.368846 4.573075 7.014844 3.182615 2.625909 3.115659 2.556361 0.000000 10.352927 4.605119 8.078983 7.158972 6.750502 6.876237 7.725357 7.011702 7.152643 5.880388 9.204193 8.276721 9.254440 8.031829 6.289980 8.559941 7.689444 3.503065 2.192985 1.104072 8.263659 5.697039 5.981328 6.856745 7.541981 7.734951 6.593113 8.192037 7.258511 9.601657 9.458339 9.884839 9.174584 9.509408 9.261783 10.148777 7.358471 7.903535 9.056439 5.718468 8.207654 3.819384 3.818224 2.532274 2.530239 1.784487 0.000000 9.375232 4.156831 8.204956 6.954373 6.587381 7.001796 7.798727 6.483312 6.647923 5.195557 9.149140 7.598749 9.457565 8.316166 5.297743 7.655463 6.634925 2.818127 2.203645 1.106201 8.038330 5.665345 6.124020 7.208758 7.682514 8.021712 5.869701 7.606901 6.809064 9.490722 9.235300 9.967514 8.583526 9.595003 9.664446 10.318986 7.558880 8.425679 9.296645 4.569896 7.014412 2.629724 3.182767 2.554355 3.115819 1.787965 1.784364 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                             rows="264">0.74383 1.22403 0.97452 1.01040 1.08578 0.92882 1.79880 1.78636 1.80250 0.22771 0.22866 0.22799 0.87197 0.71376 0.91302 0.89610 0.65994 0.98747 1.13231 0.85935 0.93976 0.92168 1.02703 1.10583 1.30397 0.20461 0.32175 0.46452 1.15937 0.83097 0.83018 0.72200 0.89264 1.22017 0.90415 0.02088 0.41903 0.07529 1.17432 0.81386 0.72144 0.65715 0.89618 0.86033 0.86336 0.12397 0.01783 0.05072 1.17436 0.81411 0.72135 0.59825 0.89553 0.86179 0.84359 0.07902 0.05139 0.02505 1.17435 0.81409 0.72826 0.67949 0.92136 0.88320 0.81711 0.19842 0.18413 0.05999 1.17432 0.81420 0.72306 0.63854 0.84862 0.88064 0.91589 0.04904 0.17056 0.18299 1.17438 0.81379 0.75338 0.42023 0.88699 0.91805 0.77871 -0.25967 -0.12021 0.19705 1.17424 0.81427 0.72179 0.73027 0.92235 0.90728 0.87670 0.25559 0.20342 0.16772 1.17440 0.81375 0.76817 0.35423 0.92122 0.79942 0.82743 -0.08784 0.01382 0.20634 1.17425 0.81439 0.72391 0.68668 0.87681 0.90860 0.91695 0.15550 0.20956 0.24281 1.17436 0.81393 0.75238 0.54110 0.94355 0.90479 0.77825 0.23401 0.02734 0.23022 1.17430 0.81433 0.73376 0.69004 0.80923 0.92078 0.94437 0.09894 0.21393 0.22438 1.17431 0.81433 0.73501 0.68375 0.90580 0.92960 0.83630 0.19748 0.21438 0.12865 1.17428 0.81405 0.74452 0.53980 0.93571 0.90814 0.80819 0.16560 -0.01389 0.28572 1.17447 0.81396 0.74400 0.66684 0.90814 0.78520 0.84791 -0.03113 -0.04147 0.25274 1.17436 0.81405 0.74869 0.55223 0.90270 0.93782 0.77975 -0.02014 0.13556 0.22809 1.17442 0.81413 0.74654 0.62043 0.69049 0.93399 0.95639 0.02382 0.11895 0.18058 1.17427 0.81424 0.72444 0.61890 0.87274 0.85853 0.93476 0.08521 0.10606 0.20989 1.17425 0.81440 0.72397 0.68570 0.86176 0.92322 0.91936 0.13035 0.23233 0.21209 0.51797 0.28792 0.51695 0.25005 0.51595 0.23580 0.51412 0.29349 0.51430 0.28464 0.51638 0.28810 0.51240 0.25050 0.51194 0.26661 0.51178 0.28227 0.51283 0.28049 0.51256 0.25567 0.51096 0.27620 0.51258 0.22924 0.51557 0.26287 0.50843 0.30607 0.51338 0.26132 0.51393 0.25614 0.50936 0.30738 0.51321 0.26741 0.51571 0.23337 0.51241 0.23814 0.51415 0.28294 0.51406 0.28345 0.51189 0.27075 0.51200 0.27231 0.51027 0.27932 0.51047 0.26150 0.51023 0.27889</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7065 -3.4664 -0.0021</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3979</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8463 -141.0487 -130.2376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6787 -2.8836 -1.3163</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.1979 -12.0045 -1.1934 3.6787 -2.8836 -1.3163</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.1374 -103.9442 -3.2923 38.6374 -18.0390 -7.9243 8.6748 -27.2334 -10.8908 0.7918</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4052.0376 -4275.3260 -1976.4998 59.6779 203.3690 151.3745 -42.4528 216.4791 -33.4363 -1322.4546 -1013.2646 -1038.3856 -13.6927 72.7622 26.5457</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="-1.184036"
                                 y3="4.809157"
                                 z3="-0.170416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.554244"
                                 y3="-0.570144"
                                 z3="-0.224407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.925639"
                                 y3="-0.685185"
                                 z3="2.349528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.340845"
                                 y3="-0.514656"
                                 z3="-0.156751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.243418"
                                 y3="-1.317675"
                                 z3="-1.505681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.033994"
                                 y3="-1.422826"
                                 z3="1.069849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.109423"
                                 y3="-2.613672"
                                 z3="-1.510891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.468136"
                                 y3="0.742086"
                                 z3="-0.169207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.591657"
                                 y3="-0.417547"
                                 z3="-2.717014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.960515"
                                 y3="0.706599"
                                 z3="-0.197087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.624973"
                                 y3="-2.41032"
                                 z3="-1.281072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.088039"
                                 y3="2.012335"
                                 z3="-0.16601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.195417"
                                 y3="-0.074499"
                                 z3="2.783064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.317523"
                                 y3="-1.512075"
                                 z3="3.409238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.719681"
                                 y3="1.900906"
                                 z3="-0.206043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.322305"
                                 y3="3.194138"
                                 z3="-0.17853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.078886"
                                 y3="3.161143"
                                 z3="-0.194922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.025347"
                                 y3="-0.656748"
                                 z3="-0.203899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.390371"
                                 y3="-2.143608"
                                 z3="-0.202686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.920394"
                                 y3="-2.354467"
                                 z3="-0.183038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.390852"
                                 y3="-0.165571"
                                 z3="-0.074432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.186841"
                                 y3="-1.635372"
                                 z3="-1.613058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.068553"
                                 y3="-1.927579"
                                 z3="0.893019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.826463"
                                 y3="-2.21314"
                                 z3="1.133257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.961318"
                                 y3="-3.106595"
                                 z3="-2.49369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.72133"
                                 y3="-3.322898"
                                 z3="-0.754282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.887242"
                                 y3="0.427354"
                                 z3="-2.80937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.609362"
                                 y3="0.008777"
                                 z3="-2.629804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.550048"
                                 y3="-1.000396"
                                 z3="-3.65652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.833835"
                                 y3="-1.97671"
                                 z3="-0.285169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.067037"
                                 y3="-1.740545"
                                 z3="-2.04062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.159225"
                                 y3="-3.376647"
                                 z3="-1.338495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.181283"
                                 y3="2.073789"
                                 z3="-0.15514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.532782"
                                 y3="0.673858"
                                 z3="2.045715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.019398"
                                 y3="-0.822587"
                                 z3="2.924079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.042779"
                                 y3="0.451474"
                                 z3="3.742405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.67031"
                                 y3="-1.875772"
                                 z3="3.073202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.934686"
                                 y3="-2.404251"
                                 z3="3.69382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.167602"
                                 y3="-0.901587"
                                 z3="4.31828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.812348"
                                 y3="1.872243"
                                 z3="-0.220707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.66475"
                                 y3="4.084553"
                                 z3="-0.200728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.444006"
                                 y3="-0.149201"
                                 z3="-1.098726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.416333"
                                 y3="-0.152334"
                                 z3="0.704647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.950462"
                                 y3="-2.621078"
                                 z3="-1.098229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.927302"
                                 y3="-2.624679"
                                 z3="0.679451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.378451"
                                 y3="-1.905233"
                                 z3="0.718119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.166369"
                                 y3="-3.430893"
                                 z3="-0.182762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.401774"
                                 y3="-1.900714"
                                 z3="-1.069686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C17H28ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.64099999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,9,13,14,19,7,17,15,18,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,11.3,14.3,15.3,17.3/rA:48ClONCCCCC3CC3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.036387 0.000000 6.050180 3.576059 0.000000 5.326138 2.896411 2.546156 0.000000 6.270927 3.166604 3.919651 1.572877 0.000000 6.355972 3.016811 1.481024 1.556753 2.586169 0.000000 7.599447 4.387882 4.474733 2.613480 1.558717 3.038895 0.000000 4.129598 2.411434 2.930944 1.530090 2.574848 2.557792 3.969263 0.000000 5.828357 4.016600 5.117133 2.574351 1.548815 3.957513 2.558471 3.016351 0.000000 4.629340 1.408309 3.461197 2.605637 3.266102 3.180825 4.709012 1.429363 3.758633 0.000000 7.701465 5.597060 4.841874 3.174096 2.629853 3.635264 1.546306 4.597774 3.188643 5.649505 0.000000 2.798472 3.695168 3.692007 2.539622 3.592747 3.651109 4.924619 1.413444 3.558874 2.429502 5.219126 0.000000 5.796208 4.832237 1.474187 3.092983 4.565646 2.470222 4.989273 3.516563 5.543741 4.410365 4.900703 3.778650 0.000000 7.315924 4.194535 1.475310 3.841655 5.005147 2.448272 5.350896 4.231925 6.352352 4.422835 5.809051 5.079129 2.446468 0.000000 4.109838 2.476649 4.496279 3.899254 4.563801 4.500869 6.061854 2.476038 4.758693 1.415197 6.950373 2.810215 5.307069 5.372977 0.000000 1.830555 4.206347 4.669500 3.846173 4.792310 4.835422 6.220903 2.456402 4.593411 2.798896 6.597966 1.408248 4.792032 5.917815 2.417212 0.000000 2.799530 3.761561 5.028577 4.400915 5.212581 5.203526 6.726483 2.871546 5.128331 2.457397 7.372056 2.452786 5.482595 6.064560 1.413839 1.401675 0.000000 6.898996 1.473792 4.704369 4.368757 4.511520 4.322911 5.648330 3.763291 5.262100 2.474327 6.961470 4.903609 6.042958 4.996110 2.871647 5.102620 4.285450 0.000000 8.322691 2.418186 5.221948 5.003998 4.883847 4.659816 5.672750 4.818343 5.841381 3.745386 7.102753 6.109776 6.663104 5.214720 4.375992 6.502006 5.786485 1.531012 0.000000 9.411787 3.810050 6.586083 6.526002 6.388811 6.155682 7.158820 6.214908 7.251172 5.005094 8.615805 7.427685 8.039327 6.407014 5.324780 7.633670 6.721553 2.544384 1.544609 0.000000 5.119915 3.968622 2.879658 1.109573 2.166199 2.175117 2.852335 2.128300 2.772263 3.465167 2.831595 2.539485 2.865620 4.271736 4.602622 3.946817 4.808391 5.439965 6.111597 7.632652 0.000000 6.678890 2.468692 4.141349 2.169922 1.108520 2.821496 2.159590 2.795736 2.162250 2.967529 3.539988 4.026398 5.079035 5.025509 4.256733 5.039880 5.159432 3.641646 3.878646 5.352187 3.063552 0.000000 6.910774 2.392644 2.097512 2.171888 2.739718 1.103685 3.227175 2.900879 4.199093 3.030876 4.196169 4.205213 3.395545 2.562417 4.366121 5.238758 5.328727 3.520008 3.634748 5.121496 3.071434 2.525827 0.000000 7.171117 3.996482 2.150685 2.187417 2.847067 1.120992 2.689240 3.503544 4.254864 4.249934 3.017035 4.481964 2.726129 2.819305 5.594125 5.763846 6.252042 5.267865 5.385623 6.875513 2.443274 3.250296 1.797083 0.000000 8.286187 4.893098 5.512950 3.544633 2.166052 4.048928 1.109415 4.737633 2.723509 5.324655 2.173244 5.690709 6.090365 6.331596 6.622549 6.909817 7.335647 6.009303 5.900561 7.298135 3.832353 2.467545 4.054928 3.737805 0.000000 8.170673 4.311358 4.150216 2.896211 2.194065 2.722161 1.107282 4.293821 3.508588 4.872331 2.175813 5.404797 4.825938 4.752331 6.279271 6.690330 7.084976 5.471948 5.274890 6.736221 3.298358 2.437190 2.718858 2.192127 1.769158 0.000000 5.123706 3.692951 5.277636 2.851232 2.207168 4.300354 3.525282 2.691685 1.103897 3.211885 4.228861 3.088663 5.765284 6.538887 3.967961 3.859478 4.263168 4.824117 5.630508 6.954479 3.176836 2.485269 4.463591 4.837215 3.707033 4.357003 0.000000 5.578870 4.843212 5.301910 2.828270 2.211093 4.268338 2.894675 3.343222 1.106834 4.375967 2.950013 3.521215 5.429312 6.635929 5.309933 4.624489 5.428558 6.170728 6.820591 8.262494 2.570617 3.099292 4.755573 4.439648 3.184970 3.925079 1.781334 0.000000 6.785115 4.647703 6.046639 3.539504 2.195631 4.773188 2.742131 4.045755 1.106397 4.602655 3.454845 4.633968 6.537739 7.190679 5.569064 5.585506 6.017671 5.742205 6.135441 7.467610 3.772961 2.537176 4.873685 4.948647 2.440777 3.721066 1.787581 1.787378 0.000000 7.285780 5.568978 4.131255 2.892939 2.938407 3.159426 2.209460 4.328190 3.656804 5.494879 1.106102 4.844180 3.964452 5.121424 6.773751 6.251390 7.109185 6.985505 7.226604 8.762971 2.325260 3.896199 3.945617 2.469286 3.108138 2.548522 4.564376 3.307387 4.187466 0.000000 7.396482 6.022232 5.500506 3.533255 2.904790 4.356066 2.207990 4.755811 2.887099 5.887564 1.104958 5.145164 5.435678 6.619064 7.078979 6.468500 7.342593 7.406083 7.691125 9.197904 3.025894 3.905099 4.962771 3.913695 2.550572 3.108190 3.924521 2.352038 3.081264 1.786551 0.000000 8.787692 6.462305 5.594779 4.186977 3.573408 4.402795 2.193978 5.652905 4.153190 6.647364 1.105672 6.312530 5.634534 6.385630 7.981011 7.696927 8.455073 7.765515 7.733488 9.209745 3.877629 4.345947 4.879862 3.592365 2.497638 2.507494 5.228744 3.940895 4.222275 1.781908 1.782780 0.000000 2.911524 4.577045 3.932167 2.721467 3.769028 3.878554 4.880114 2.169909 3.621824 3.426639 4.843469 1.095024 3.639833 5.388581 3.905125 2.170606 3.436950 5.879388 6.987992 8.369232 2.250592 4.456591 4.644697 4.490392 5.688021 5.449289 3.380862 3.251382 4.701992 4.376571 4.654057 5.917756 0.000000 4.881705 4.837849 2.126548 2.772027 4.270957 2.755860 4.861742 3.028745 4.975989 4.151428 4.666106 2.961508 1.103421 3.397775 4.965833 4.023093 4.924549 6.141992 6.933770 8.347929 2.284690 4.921647 3.764121 3.109055 5.935031 4.946968 5.132292 4.723206 6.023651 3.761818 4.988127 5.523114 2.631942 0.000000 6.682888 5.558318 2.175503 3.521914 4.798124 2.782137 4.868778 4.304133 5.833047 5.283919 4.535517 4.616880 1.121814 2.830354 6.298726 5.747571 6.511084 6.808134 7.253062 8.662628 3.133339 5.410141 3.748826 2.561987 5.973981 4.633236 6.243468 5.630712 6.744990 3.506363 5.156397 5.098232 4.309643 1.802129 0.000000 5.919206 5.451411 2.116625 4.077933 5.595648 3.416607 6.082490 4.226661 6.533208 4.960288 5.994041 4.315498 1.104664 2.634964 5.643332 5.084876 5.708734 6.518233 7.198425 8.471610 3.882029 6.039903 4.204338 3.735588 7.180207 5.879576 6.652940 6.412648 7.556110 5.032427 6.507377 6.704432 4.223973 1.779977 1.801853 0.000000 7.658194 3.655165 2.118551 4.041037 4.993997 2.668940 5.411592 4.320007 6.385102 4.177039 6.139617 5.357393 3.397228 1.104993 5.110570 6.104345 6.018147 4.215638 4.266370 5.375450 4.712017 4.770067 2.302564 3.179793 6.279386 4.739594 6.506536 6.843396 7.140408 5.619268 6.972225 6.711193 5.844040 4.220918 3.839972 3.636587 0.000000 8.187048 4.991115 2.182291 4.308414 5.320787 2.803262 5.339745 5.004007 6.743693 5.329947 5.655725 5.867541 2.801190 1.121542 6.386624 6.834622 7.081695 5.824761 5.827248 7.022426 4.618640 5.414186 2.970166 2.718138 6.311302 4.609591 7.093076 6.972480 7.508460 4.941681 6.567795 6.055361 6.035009 3.839911 2.727671 3.063560 1.800131 0.000000 7.334448 4.869355 2.120716 4.642426 5.937089 3.402151 6.378177 4.788478 7.194275 4.924170 6.751476 5.426509 2.674509 1.105228 5.646707 6.084422 6.199073 5.541206 5.885654 6.946972 4.978000 5.976587 3.576993 3.823135 7.381220 5.831613 7.286108 7.420703 8.094341 5.982382 7.506334 7.352420 5.737531 3.638771 3.175339 2.383001 1.789232 1.798991 0.000000 4.959746 2.747379 5.207600 4.790656 5.317516 5.226602 6.783202 3.470084 5.556074 2.188280 7.804090 3.903285 6.155498 5.867384 1.093142 3.402240 2.160283 2.538000 4.057277 4.723383 5.589935 4.820492 4.896797 6.327886 7.262450 6.915810 4.740870 6.218617 6.251989 7.680517 7.980618 8.797905 4.998127 5.928171 7.152696 6.426282 5.430081 6.903056 6.097265 0.000000 2.939652 4.656068 5.997026 5.494384 6.272512 6.263290 7.799174 3.965133 6.099573 3.450584 8.445809 3.445742 6.411054 6.948633 2.184344 2.177549 1.093597 4.932663 6.462798 7.215296 5.876003 6.175808 6.351878 7.323183 8.373688 8.163472 5.166506 6.385953 6.937876 8.184160 8.376775 9.533242 4.340187 5.856502 7.468982 6.518691 6.872627 8.001822 6.974277 2.492327 0.000000 6.845864 2.124341 5.592096 4.890365 4.847978 5.135886 6.089669 4.118647 5.296109 2.777243 7.424040 5.107018 6.846676 6.027293 2.823671 5.119549 4.167618 1.110674 2.187104 2.807383 5.924105 3.956803 4.412227 6.084360 6.317407 6.072206 4.692380 6.245993 5.675158 7.547757 7.735329 8.263354 6.121758 6.803450 7.642775 7.341810 5.299002 6.872168 6.553912 2.292629 4.679404 0.000000 6.822428 2.122517 4.673573 4.848095 5.287424 4.642514 6.442109 4.080773 6.071085 2.753531 7.656472 5.072790 5.984782 4.806806 2.814920 5.094732 4.153555 1.110297 2.188401 2.810617 5.859227 4.533654 3.915534 5.649561 6.919259 6.211001 5.586153 6.888652 6.663627 7.541420 8.127714 8.482906 6.085077 6.154107 6.840596 6.276501 4.015088 5.739133 5.144348 2.306510 4.673217 1.803588 0.000000 8.553555 2.630460 5.537045 4.872239 4.410613 4.691722 5.076689 4.884748 5.301590 3.980626 6.581352 6.216674 6.930337 5.676871 4.770656 6.735992 6.144334 2.159636 1.106117 2.188444 5.967186 3.328563 3.682453 5.288190 5.129193 4.736717 5.191234 6.338257 5.424578 6.863159 7.135036 7.153758 7.018974 7.127899 7.419755 7.602945 4.812007 6.172934 6.482094 4.580290 6.886512 2.520667 3.092264 0.000000 8.537406 2.631229 4.625576 4.834099 4.886509 4.157972 5.492387 4.856370 6.068641 3.966609 6.842654 6.191904 6.096792 4.383893 4.766903 6.719725 6.136523 2.159322 1.106358 2.188450 5.907480 3.991518 3.083296 4.793077 5.848049 4.914558 6.003126 6.967131 6.440932 6.860272 7.556538 7.406513 6.990693 6.523768 6.606750 6.598948 3.374155 4.904076 5.078244 4.587571 6.883498 3.091421 2.520372 1.777834 0.000000 9.430735 4.158771 6.625071 6.917227 7.009969 6.440177 7.844655 6.479060 7.911748 5.213198 9.236532 7.612129 8.060959 6.311957 5.359791 7.701050 6.707315 2.818853 2.203898 1.106214 8.001039 6.039841 5.449857 7.223429 8.101308 7.388141 7.559302 8.870016 8.243803 9.267033 9.841494 9.867217 8.587478 8.426258 8.749986 8.353145 5.264396 6.997107 6.687837 4.662145 7.107277 3.182240 2.631110 3.115555 2.554843 0.000000 10.403183 4.607935 7.145906 7.130845 6.877585 6.636706 7.441029 7.011532 7.821356 5.899852 8.918270 8.291359 8.617273 6.830621 6.348880 8.603290 7.756456 3.504326 2.193551 1.104173 8.233204 5.824646 5.551727 7.219039 7.499965 6.912213 7.644039 8.847674 7.942579 9.117500 9.568945 9.397093 9.180973 9.005111 9.135782 9.080282 5.764915 7.301010 7.423477 5.802250 8.291175 3.817725 3.820873 2.530637 2.531168 1.784434 0.000000 9.444784 4.157932 7.294155 6.943883 6.684954 6.798904 7.557847 6.500084 7.336317 5.223437 9.043591 7.631923 8.711834 7.274761 5.362462 7.714710 6.713789 2.818589 2.203730 1.106238 8.045264 5.621234 5.811834 7.562934 7.595858 7.270536 6.928067 8.382030 7.471955 9.269181 9.519809 9.677982 8.610216 8.904567 9.382359 9.171171 6.288950 7.943253 7.813218 4.654148 7.109419 2.627069 3.185445 2.555127 3.115544 1.787963 1.784236 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2739427 0.2187776 0.1724085</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= 252 252 252 252 253 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 16290 NPrTT= 79904 LenC2= 14629 LenP2D= 45486.</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= 264 RedAO= T EigKep= 5.13D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 252 252 253 253 254 MxSgAt= 48 MxSgA2= 48.</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">-1253.01108406415</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.13762033195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126536267801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.43072616619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293105834246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.42619433247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004531833727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44026487653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014070544060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44208635108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001821474552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44213172316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045372080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44214132482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009601666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44206502169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076303129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44206570200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000680306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44206560835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44206607896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000470605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44206610294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44206610356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44206610373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44206610377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1253.44206610</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">1.247976937408e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.471489788004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.202899211031e+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=621353272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230902 IEndB=      230902 NGot=   939524096 MDV=   327475505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475505 LenY=   327405368</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=  34980 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">1.06482696e+00 -1.36380023e+00 -8.44331344e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">17 8 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210739 0.000270298 -0.000024498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001450373 -0.005789289 -0.000283408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231191 0.000156840 -0.000000885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059829 0.000154262 -0.000211153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052946 0.000598681 0.000168937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270766 -0.000057725 -0.000317440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046023 -0.000072155 -0.000024872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003083699 -0.003031345 -0.000519194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010855 0.000023784 0.000008921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009582180 -0.003519096 0.001165168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048153 0.000066201 0.000037458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002658517 0.000067580 0.000364381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023606 -0.000031221 -0.000058895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002424 -0.000038368 0.000059025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005604250 0.005649646 -0.000634321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006325886 0.003770552 -0.000749674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005582164 0.005137326 0.000764551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000979495 -0.003355230 -0.000134084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303083 0.000152260 -0.000043575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006933 -0.000175164 -0.000021219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000191053 -0.000240805 -0.000122920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000646297 -0.000439277 0.000150866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549411 -0.000157080 -0.000095896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238255 0.000030772 0.000148830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062699 -0.000012520 0.000003457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066004 -0.000011027 0.000005607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067628 0.000054025 -0.000000297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000056815 -0.000052663 0.000030709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011090 0.000010559 0.000013970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027079 -0.000047788 0.000029024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007518 0.000075936 -0.000002662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058608 -0.000002647 -0.000060402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139947 0.000058920 -0.000025364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020648 0.000020688 -0.000012830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013916 0.000001288 -0.000010939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036987 -0.000006930 -0.000018276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000301 -0.000010289 0.000016976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007926 0.000011433 0.000000320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009421 -0.000003608 -0.000014381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002434939 0.001010591 0.000328002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000526761 0.000375234 0.000076627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058402 -0.000303895 0.000044112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016657 -0.000360480 -0.000079704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005615 0.000008002 0.000046800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019309 0.000037044 -0.000034240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053769 -0.000022039 0.000053629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000089818 -0.000027384 -0.000012090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020224 0.000026105 -0.000004154</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.009582180</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001597357</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">-1253.44354002914</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44357460324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034574098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386284033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288237094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386139357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001446758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386420949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002815917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386429916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386440943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386441365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386441386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386441390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44386441396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1253.44386441</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">1.247915949776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.501160082536e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.217803826717e+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=621353272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230902 IEndB=      230902 NGot=   939524096 MDV=   327475505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475505 LenY=   327405368</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=  34980 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="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-100.690239 -18.789915 -13.979670 -9.962040 -9.956508 -9.951903 -9.914187 -9.911982 -9.908730 -9.906976 -9.905804 -9.905737 -9.903562 -9.901325 -9.900994 -9.896641 -9.893390 -9.885502 -9.877700 -9.871069 -9.169264 -6.994931 -6.981263 -6.981110 -0.965615 -0.827346 -0.797938 -0.756314 -0.731755 -0.721250 -0.692366 -0.661784 -0.652374 -0.639610 -0.628440 -0.618930 -0.583861 -0.566757 -0.558448 -0.533066 -0.526039 -0.506761 -0.485226 -0.472226 -0.440257 -0.434649 -0.427855 -0.416111 -0.405530 -0.401082 -0.398878 -0.395893 -0.386320 -0.381443 -0.376676 -0.361704 -0.357399 -0.351081 -0.341115 -0.337399 -0.335313 -0.334335 -0.326979 -0.322575 -0.321202 -0.318417 -0.314210 -0.310463 -0.309135 -0.301709 -0.293955 -0.288509 -0.281682 -0.271218 -0.265140 -0.257161 -0.255671 -0.251227 -0.221608 -0.186083 -0.150205 -0.038229 -0.026134 -0.004729 0.044023 0.069181 0.074876 0.083969 0.091307 0.094961 0.096852 0.105047 0.108558 0.111969 0.114862 0.125486 0.126946 0.138020 0.140891 0.143732 0.146315 0.149709 0.153740 0.156584 0.162520 0.165521 0.168606 0.169974 0.175101 0.175335 0.178754 0.180677 0.183886 0.187036 0.194601 0.199382 0.203838 0.208930 0.214871 0.215269 0.218781 0.226649 0.229014 0.235197 0.240206 0.244055 0.245637 0.251464 0.267733 0.269625 0.276069 0.278566 0.282199 0.284690 0.295048 0.299844 0.304920 0.306866 0.319758 0.320908 0.326595 0.329803 0.336974 0.345541 0.346479 0.353923 0.362124 0.369680 0.375967 0.382782 0.386515 0.392095 0.394424 0.404837 0.411842 0.416650 0.419451 0.429300 0.436984 0.440768 0.447689 0.456897 0.464879 0.480112 0.483424 0.484622 0.498151 0.508228 0.515385 0.522895 0.536262 0.548677 0.578256 0.584656 0.587938 0.607008 0.611314 0.626742 0.642942 0.649950 0.678440 0.694188 0.704343 0.707973 0.726580 0.761188 0.787261 0.809885 0.844688 0.846052 0.862244 0.886339 0.897067 0.906726 0.908559 0.918413 0.928128 0.938920 0.952555 0.965153 0.975210 0.998223 1.005287 1.024090 1.029751 1.033047 1.044135 1.056902 1.068153 1.074048 1.076602 1.079699 1.091505 1.095950 1.102378 1.121947 1.132652 1.139404 1.148904 1.152846 1.170539 1.177414 1.190188 1.196570 1.206376 1.216940 1.241724 1.253346 1.281004 1.294104 1.305717 1.352332 1.364363 1.372856 1.401693 1.411989 1.476310 1.542484 1.600846 1.823180 5.888620 5.921163 5.923869 8.834279 22.326817 22.492551 22.511054 22.550513 22.562195 22.588236 22.590642 22.609806 22.618281 22.647036 22.658633 22.672542 22.692850 22.695499 22.717024 22.740332 22.800800 31.556456 41.579234 217.737491</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">137.016903 29.115810 22.049698 15.955012 15.958869 15.955996 15.954166 15.954578 15.953913 15.953438 15.957647 15.957567 15.957672 15.957491 15.956881 15.957801 15.959194 15.958419 15.957643 15.956584 21.398105 20.479213 20.497549 20.497369 2.518433 1.734405 1.863692 2.114025 1.517552 1.578324 1.505511 1.828451 1.611300 1.375625 1.421250 1.727426 1.484752 1.353757 1.379022 1.431134 1.567619 1.509106 1.454263 1.315509 0.968336 1.335401 1.402758 1.147670 1.360321 1.176686 1.090938 1.086886 1.077718 1.185723 1.111704 1.122062 1.269627 1.319627 1.130216 1.391346 1.043780 1.210944 1.073696 1.363063 1.391233 1.361501 1.162767 1.332871 1.344268 1.270517 1.391988 1.314301 1.559101 1.324026 1.565505 1.556921 2.186755 1.964305 1.253657 1.834278 1.666801 1.444116 1.689743 2.623865 1.889595 1.070555 1.094833 1.159881 1.241172 1.281992 1.285929 1.456844 1.200696 1.226434 1.106763 1.174918 1.262118 1.160522 1.283335 1.424135 1.067391 1.224987 1.189619 1.063139 1.125259 1.216575 1.116976 1.172718 1.317361 1.345940 1.238344 1.279846 1.213977 1.246145 1.186799 1.046901 1.170364 1.405533 1.431093 1.366349 1.373041 1.335995 1.443941 1.270068 1.575076 1.599774 1.645197 1.414230 1.329584 1.588116 1.426625 1.377131 1.302605 1.538749 1.309465 1.459327 1.428847 1.355319 1.372143 1.655981 1.484600 1.492736 1.390878 1.199885 1.703465 1.815447 1.590285 1.926846 2.390804 2.363785 2.078400 1.536119 1.833498 2.105415 2.201300 2.468748 1.988167 1.834820 2.129680 1.714124 2.332292 2.289242 2.194449 2.070034 2.163774 2.036218 2.111313 2.103081 1.786491 2.191498 2.165542 2.466325 2.160874 1.883253 2.063402 2.228343 2.825126 2.127273 2.190282 2.525866 2.705743 2.542187 2.302242 2.434162 2.514253 2.354740 2.589143 2.858676 2.803410 2.784978 2.759197 2.813485 2.752084 2.896726 2.949877 2.841510 2.982465 3.056707 2.989839 2.893054 2.993774 2.822676 2.876257 2.761261 2.812950 2.534405 2.889846 2.707255 2.814071 2.618707 2.735780 2.774703 2.912646 2.695571 2.838223 2.644854 2.677152 2.766862 2.686161 2.747245 2.663984 2.891381 2.709012 2.756415 2.728350 2.911683 2.971111 2.669406 2.781740 3.006935 2.799364 2.864930 2.827640 2.890331 3.026151 2.896659 3.059099 3.867934 3.398759 5.466528 16.519736 16.515827 16.581330 34.866306 57.406646 57.407854 57.408905 57.394125 57.407355 57.400200 57.403639 57.398220 57.397271 57.380704 57.399892 57.392221 57.392244 57.392785 57.397209 57.390026 57.388869 80.071499 105.841319 561.937197</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.247915949776D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18252.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-11T17:53:48.000+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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.081651 -0.280815 -0.074663 -0.179166 -0.064427 -0.460400 -0.397842 0.437308 -0.773629 0.209060 -0.709444 -0.399935 -0.624060 -0.619610 -0.362116 -0.120667 -0.253112 -0.259736 -0.399038 -0.677421 0.194111 0.232999 0.248247 0.192387 0.201057 0.195521 0.237099 0.221450 0.205950 0.206680 0.231765 0.212839 0.258175 0.221562 0.185504 0.225299 0.229930 0.183262 0.219387 0.250915 0.249451 0.202905 0.202493 0.217366 0.215691 0.210414 0.228028 0.210877</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="264">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">0.74383 1.22403 0.97453 1.01038 1.08557 0.92977 1.79844 1.78661 1.80261 0.22774 0.22865 0.22800 0.86739 0.71691 0.91424 0.88975 0.66598 0.98995 1.13231 0.85936 0.93995 0.92197 1.02212 1.10129 1.30993 0.20798 0.32836 0.46960 1.15938 0.83092 0.83040 0.73968 1.02775 1.08314 0.90106 0.16830 0.26055 0.07488 1.17431 0.81389 0.71864 0.66634 0.89555 0.86043 0.86718 0.14065 0.04025 0.05756 1.17436 0.81408 0.72035 0.60316 0.91209 0.84990 0.83721 0.10926 0.00537 0.03446 1.17434 0.81410 0.72702 0.67274 0.95174 0.86762 0.80620 0.24291 0.14173 0.04042 1.17431 0.81422 0.72251 0.64591 0.85172 0.87844 0.91807 0.05902 0.15956 0.17614 1.17438 0.81382 0.75249 0.42611 0.89269 0.91660 0.77382 -0.27310 -0.13007 0.20983 1.17425 0.81427 0.72278 0.71433 0.91477 0.90736 0.88289 0.23943 0.19908 0.18340 1.17442 0.81375 0.76928 0.36414 0.91834 0.79701 0.82227 -0.08724 0.00294 0.19284 1.17425 0.81439 0.72370 0.68745 0.87058 0.91683 0.91650 0.14044 0.22888 0.24460 1.17436 0.81395 0.75032 0.54217 0.94051 0.90311 0.78285 0.24593 0.01874 0.24277 1.17429 0.81431 0.73244 0.69741 0.82876 0.91360 0.93435 0.12996 0.19255 0.21970 1.17431 0.81430 0.73477 0.68277 0.91152 0.89116 0.86792 0.19381 0.18538 0.16061 1.17429 0.81406 0.74475 0.54637 0.93714 0.90238 0.80347 0.16479 -0.01595 0.28995 1.17447 0.81395 0.74356 0.67108 0.90759 0.78596 0.84796 -0.03798 -0.03868 0.25664 1.17436 0.81405 0.74897 0.54986 0.90532 0.93670 0.77862 -0.02215 0.13199 0.23303 1.17443 0.81414 0.74694 0.61727 0.68687 0.93145 0.96153 0.02360 0.11357 0.18221 1.17427 0.81423 0.72469 0.61782 0.87207 0.85847 0.93470 0.08597 0.10413 0.21090 1.17425 0.81440 0.72396 0.68590 0.86084 0.92286 0.92042 0.12904 0.23147 0.21387 0.51903 0.26044 0.51551 0.24537 0.51388 0.24690 0.51383 0.29108 0.51418 0.29194 0.51724 0.27053 0.51125 0.25270 0.51151 0.28233 0.51146 0.28087 0.51282 0.26978 0.51202 0.26443 0.51101 0.27548 0.51343 0.22881 0.51644 0.24027 0.50813 0.30867 0.51318 0.26763 0.51394 0.26422 0.50883 0.30705 0.51342 0.26627 0.51664 0.23691 0.51224 0.23811 0.51418 0.28578 0.51385 0.28222 0.51198 0.27149 0.51207 0.27529 0.51018 0.27864 0.51044 0.26211 0.51019 0.27877</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.084373 -0.292882 -0.076055 -0.234799 -0.060251 -0.438817 -0.399906 0.443439 -0.752552 0.232248 -0.717616 -0.414696 -0.637385 -0.616561 -0.361274 -0.124550 -0.250763 -0.252008 -0.397256 -0.676999 0.220534 0.239112 0.239221 0.195094 0.193888 0.212234 0.236054 0.206159 0.207675 0.217395 0.223551 0.213506 0.257763 0.243289 0.183204 0.219186 0.221844 0.184120 0.220314 0.246450 0.249648 0.200035 0.203938 0.216528 0.212643 0.211182 0.227452 0.211041</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.66384878e-01 -1.30629610e+00 9.88237113e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4563 -3.3203 0.2512</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1377</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.0980 -140.3745 -130.8421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8369 -1.8000 -0.1705</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3402 -10.9363 -1.4039 2.8369 -1.8000 -0.1705</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">85.5425 -106.8561 8.7935 46.7109 -17.3100 -2.1450 13.6011 -27.1037 -0.4689 -2.5031</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3751.2352 -4474.9372 -1841.2475 147.6552 -38.9375 267.8736 32.4905 -43.2807 35.7742 -1306.7561 -952.5335 -1048.0949 7.0099 -14.2859 54.6208</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1253.4438644</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.643E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.302E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.1746322,-8.1308575,-1.0437746,2.1091476,-1.3382711,-0.1267474</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H28Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9663849 -1.3062961 0.0988237</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.18403647"
                        y3="4.80915659"
                        z3="-0.17041616">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008502 0.000002374 -0.000008517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003587 -0.000003615 -0.000010666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009226 -0.000022470 0.000002514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006927 0.000026103 0.000011468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006488 -0.000020022 0.000006339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002208 0.000023335 0.000030075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002528 0.000003873 0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012237 -0.000017648 -0.000004306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001244 -0.000000725 -0.000005227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011299 0.000010959 -0.000004250</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
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                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,9,13,14,19,7,17,15,18,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,11.3,14.3,15.3,17.3/rA:48ClONCCCCC3CC3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214146</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Dec-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H28ClNO)]</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">
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                        z3="-1.51089"/>
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                        x3="0.96052"
                        y3="0.7066"
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                        x3="-1.08804"
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                        z3="-0.16601"/>
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                        y3="-0.0745"
                        z3="2.78306"/>
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                        x3="1.71968"
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                        x3="3.02535"
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                        y3="-2.14361"
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                        x3="4.92039"
                        y3="-2.35447"
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                        z3="-0.07443"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.18684"
                        y3="-1.63537"
                        z3="-1.61306"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.06855"
                        y3="-1.92758"
                        z3="0.89302"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.82646"
                        y3="-2.21314"
                        z3="1.13326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.96132"
                        y3="-3.10659"
                        z3="-2.49369"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.72133"
                        y3="-3.3229"
                        z3="-0.75428"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.88724"
                        y3="0.42735"
                        z3="-2.80937"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.60936"
                        y3="0.00878"
                        z3="-2.6298"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.55005"
                        y3="-1.0004"
                        z3="-3.65652"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.83384"
                        y3="-1.97671"
                        z3="-0.28517"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.06704"
                        y3="-1.74055"
                        z3="-2.04062"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.15923"
                        y3="-3.37665"
                        z3="-1.33849"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.18128"
                        y3="2.07379"
                        z3="-0.15514"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.53278"
                        y3="0.67386"
                        z3="2.04571"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0194"
                        y3="-0.82259"
                        z3="2.92408"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.04278"
                        y3="0.45147"
                        z3="3.74241"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.67031"
                        y3="-1.87577"
                        z3="3.0732"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.93469"
                        y3="-2.40425"
                        z3="3.69382"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.1676"
                        y3="-0.90159"
                        z3="4.31828"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.81235"
                        y3="1.87224"
                        z3="-0.22071"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.66475"
                        y3="4.08455"
                        z3="-0.20073"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.44401"
                        y3="-0.1492"
                        z3="-1.09873"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.41633"
                        y3="-0.15233"
                        z3="0.70465"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.95046"
                        y3="-2.62108"
                        z3="-1.09823"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.9273"
                        y3="-2.62468"
                        z3="0.67945"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.37845"
                        y3="-1.90523"
                        z3="0.71812"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.16637"
                        y3="-3.43089"
                        z3="-0.18276"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.40177"
                        y3="-1.90071"
                        z3="-1.06969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C17H28ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.64099999999985</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/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,9,13,14,19,7,17,15,18,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,11.3,14.3,15.3,17.3/rA:48ClONCCCCC3CC3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s20;s20;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-17216.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=000214146-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">000214146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 16 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000356 0.000086 0.072145 0.024961</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">-3.251511e-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">1781.9964130038</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-1.184036"
                                 y3="4.809157"
                                 z3="-0.170416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.554244"
                                 y3="-0.570144"
                                 z3="-0.224407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.925639"
                                 y3="-0.685185"
                                 z3="2.349528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.340845"
                                 y3="-0.514656"
                                 z3="-0.156751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.243418"
                                 y3="-1.317675"
                                 z3="-1.505681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.033994"
                                 y3="-1.422826"
                                 z3="1.069849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.109423"
                                 y3="-2.613672"
                                 z3="-1.510891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.468136"
                                 y3="0.742086"
                                 z3="-0.169207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.591657"
                                 y3="-0.417547"
                                 z3="-2.717014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.960515"
                                 y3="0.706599"
                                 z3="-0.197087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.624973"
                                 y3="-2.41032"
                                 z3="-1.281072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.088039"
                                 y3="2.012335"
                                 z3="-0.16601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.195417"
                                 y3="-0.074499"
                                 z3="2.783064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.317523"
                                 y3="-1.512075"
                                 z3="3.409238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.719681"
                                 y3="1.900906"
                                 z3="-0.206043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.322305"
                                 y3="3.194138"
                                 z3="-0.17853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.078886"
                                 y3="3.161143"
                                 z3="-0.194922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.025347"
                                 y3="-0.656748"
                                 z3="-0.203899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.390371"
                                 y3="-2.143608"
                                 z3="-0.202686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.920394"
                                 y3="-2.354467"
                                 z3="-0.183038">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.390852"
                                 y3="-0.165571"
                                 z3="-0.074432">
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.186841"
                                 y3="-1.635372"
                                 z3="-1.613058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.068553"
                                 y3="-1.927579"
                                 z3="0.893019">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.826463"
                                 y3="-2.21314"
                                 z3="1.133257">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.961318"
                                 y3="-3.106595"
                                 z3="-2.49369">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.72133"
                                 y3="-3.322898"
                                 z3="-0.754282">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.887242"
                                 y3="0.427354"
                                 z3="-2.80937">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.609362"
                                 y3="0.008777"
                                 z3="-2.629804">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.550048"
                                 y3="-1.000396"
                                 z3="-3.65652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.833835"
                                 y3="-1.97671"
                                 z3="-0.285169">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.067037"
                                 y3="-1.740545"
                                 z3="-2.04062">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.159225"
                                 y3="-3.376647"
                                 z3="-1.338495">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.181283"
                                 y3="2.073789"
                                 z3="-0.15514">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.532782"
                                 y3="0.673858"
                                 z3="2.045715">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.019398"
                                 y3="-0.822587"
                                 z3="2.924079">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.042779"
                                 y3="0.451474"
                                 z3="3.742405">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.67031"
                                 y3="-1.875772"
                                 z3="3.073202">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.934686"
                                 y3="-2.404251"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.167602"
                                 y3="-0.901587"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.812348"
                                 y3="1.872243"
                                 z3="-0.220707">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.66475"
                                 y3="4.084553"
                                 z3="-0.200728">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.444006"
                                 y3="-0.149201"
                                 z3="-1.098726">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.416333"
                                 y3="-0.152334"
                                 z3="0.704647">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.950462"
                                 y3="-2.621078"
                                 z3="-1.098229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.927302"
                                 y3="-2.624679"
                                 z3="0.679451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.378451"
                                 y3="-1.905233"
                                 z3="0.718119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.166369"
                                 y3="-3.430893"
                                 z3="-0.182762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.401774"
                                 y3="-1.900714"
                                 z3="-1.069686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C17H28ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.64099999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,9,13,14,19,7,17,15,18,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,11.3,14.3,15.3,17.3/rA:48ClONCCCCC3CC3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.879388 6.987992 8.369232 2.250592 4.456591 4.644697 4.490392 5.688021 5.449290 3.380862 3.251382 4.701992 4.376571 4.654057 5.917756 0.000000 4.881706 4.837848 2.126549 2.772027 4.270957 2.755860 4.861742 3.028745 4.975989 4.151428 4.666106 2.961508 1.103421 3.397774 4.965834 4.023094 4.924549 6.141993 6.933770 8.347929 2.284690 4.921646 3.764121 3.109055 5.935031 4.946968 5.132292 4.723206 6.023651 3.761817 4.988127 5.523114 2.631942 0.000000 6.682888 5.558317 2.175503 3.521914 4.798124 2.782137 4.868778 4.304133 5.833047 5.283918 4.535517 4.616880 1.121814 2.830354 6.298726 5.747571 6.511083 6.808134 7.253061 8.662628 3.133338 5.410140 3.748826 2.561987 5.973981 4.633236 6.243467 5.630712 6.744990 3.506363 5.156397 5.098232 4.309643 1.802128 0.000000 5.919207 5.451410 2.116625 4.077933 5.595648 3.416607 6.082490 4.226661 6.533208 4.960288 5.994041 4.315498 1.104663 2.634964 5.643332 5.084876 5.708734 6.518234 7.198424 8.471611 3.882028 6.039902 4.204338 3.735587 7.180207 5.879575 6.652939 6.412647 7.556110 5.032426 6.507376 6.704431 4.223973 1.779976 1.801853 0.000000 7.658194 3.655165 2.118550 4.041037 4.993996 2.668939 5.411591 4.320006 6.385101 4.177038 6.139617 5.357393 3.397228 1.104993 5.110570 6.104345 6.018146 4.215639 4.266370 5.375450 4.712017 4.770066 2.302564 3.179792 6.279385 4.739594 6.506536 6.843395 7.140408 5.619267 6.972225 6.711192 5.844040 4.220917 3.839972 3.636586 0.000000 8.187048 4.991114 2.182290 4.308414 5.320787 2.803263 5.339745 5.004007 6.743693 5.329947 5.655726 5.867541 2.801190 1.121541 6.386624 6.834622 7.081694 5.824761 5.827247 7.022426 4.618639 5.414185 2.970166 2.718138 6.311303 4.609591 7.093075 6.972479 7.508460 4.941681 6.567795 6.055361 6.035009 3.839911 2.727670 3.063559 1.800130 0.000000 7.334448 4.869355 2.120716 4.642426 5.937089 3.402151 6.378177 4.788478 7.194275 4.924170 6.751476 5.426509 2.674509 1.105228 5.646707 6.084422 6.199072 5.541207 5.885654 6.946973 4.977999 5.976586 3.576994 3.823135 7.381220 5.831612 7.286107 7.420703 8.094341 5.982382 7.506334 7.352420 5.737531 3.638771 3.175339 2.383001 1.789232 1.798991 0.000000 4.959746 2.747379 5.207600 4.790656 5.317516 5.226601 6.783203 3.470084 5.556073 2.188280 7.804090 3.903285 6.155498 5.867385 1.093141 3.402240 2.160282 2.538001 4.057277 4.723384 5.589935 4.820492 4.896797 6.327886 7.262449 6.915810 4.740870 6.218617 6.251989 7.680517 7.980618 8.797905 4.998127 5.928171 7.152695 6.426282 5.430081 6.903056 6.097265 0.000000 2.939652 4.656069 5.997026 5.494384 6.272512 6.263291 7.799175 3.965133 6.099573 3.450585 8.445809 3.445742 6.411054 6.948633 2.184344 2.177549 1.093598 4.932664 6.462798 7.215297 5.876003 6.175808 6.351878 7.323184 8.373688 8.163473 5.166506 6.385953 6.937877 8.184160 8.376775 9.533242 4.340187 5.856502 7.468981 6.518691 6.872627 8.001822 6.974277 2.492327 0.000000 6.845863 2.124342 5.592095 4.890365 4.847978 5.135886 6.089669 4.118647 5.296109 2.777242 7.424040 5.107018 6.846676 6.027293 2.823671 5.119548 4.167617 1.110673 2.187104 2.807384 5.924104 3.956803 4.412227 6.084360 6.317407 6.072206 4.692380 6.245992 5.675158 7.547757 7.735328 8.263354 6.121758 6.803450 7.642774 7.341810 5.299002 6.872168 6.553911 2.292628 4.679404 0.000000 6.822428 2.122518 4.673573 4.848095 5.287424 4.642514 6.442109 4.080773 6.071084 2.753531 7.656472 5.072790 5.984782 4.806806 2.814921 5.094732 4.153554 1.110297 2.188401 2.810618 5.859227 4.533654 3.915534 5.649561 6.919259 6.211001 5.586154 6.888652 6.663627 7.541420 8.127714 8.482906 6.085077 6.154106 6.840596 6.276501 4.015088 5.739133 5.144348 2.306510 4.673217 1.803588 0.000000 8.553555 2.630460 5.537045 4.872239 4.410613 4.691722 5.076690 4.884748 5.301590 3.980626 6.581352 6.216674 6.930337 5.676872 4.770656 6.735992 6.144334 2.159636 1.106117 2.188444 5.967186 3.328564 3.682453 5.288190 5.129193 4.736717 5.191234 6.338257 5.424579 6.863160 7.135035 7.153759 7.018974 7.127900 7.419755 7.602945 4.812007 6.172935 6.482094 4.580290 6.886512 2.520667 3.092264 0.000000 8.537405 2.631228 4.625575 4.834099 4.886509 4.157972 5.492387 4.856370 6.068640 3.966609 6.842654 6.191903 6.096791 4.383893 4.766903 6.719725 6.136522 2.159322 1.106358 2.188451 5.907479 3.991518 3.083295 4.793077 5.848049 4.914558 6.003126 6.967131 6.440932 6.860272 7.556537 7.406512 6.990693 6.523767 6.606749 6.598948 3.374154 4.904076 5.078243 4.587571 6.883498 3.091422 2.520372 1.777835 0.000000 9.430735 4.158771 6.625071 6.917228 7.009969 6.440177 7.844656 6.479060 7.911748 5.213197 9.236532 7.612130 8.060959 6.311958 5.359792 7.701051 6.707315 2.818853 2.203898 1.106215 8.001039 6.039842 5.449857 7.223429 8.101308 7.388141 7.559302 8.870016 8.243803 9.267033 9.841494 9.867218 8.587478 8.426258 8.749986 8.353145 5.264397 6.997108 6.687837 4.662146 7.107277 3.182240 2.631111 3.115555 2.554844 0.000000 10.403183 4.607935 7.145906 7.130845 6.877585 6.636706 7.441030 7.011532 7.821356 5.899852 8.918270 8.291359 8.617273 6.830622 6.348880 8.603290 7.756456 3.504326 2.193552 1.104172 8.233204 5.824646 5.551726 7.219039 7.499965 6.912214 7.644040 8.847674 7.942579 9.117500 9.568945 9.397093 9.180974 9.005111 9.135781 9.080282 5.764915 7.301010 7.423477 5.802250 8.291175 3.817725 3.820873 2.530637 2.531168 1.784434 0.000000 9.444784 4.157932 7.294155 6.943884 6.684953 6.798904 7.557847 6.500084 7.336317 5.223437 9.043591 7.631923 8.711834 7.274762 5.362462 7.714710 6.713789 2.818589 2.203731 1.106238 8.045264 5.621234 5.811834 7.562934 7.595858 7.270536 6.928068 8.382030 7.471955 9.269181 9.519808 9.677982 8.610216 8.904568 9.382359 9.171171 6.288950 7.943253 7.813218 4.654148 7.109420 2.627070 3.185446 2.555126 3.115544 1.787963 1.784236 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H28ClNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.606746"
                                 y3="-1.374544"
                                 z3="-0.10706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.42042"
                                 y3="-1.101302"
                                 z3="-0.298318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.357899"
                                 y3="1.079218"
                                 z3="2.329338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.053629"
                                 y3="1.388357"
                                 z3="-0.164251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.661298"
                                 y3="1.717133"
                                 z3="-1.526135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.916127"
                                 y3="1.553821"
                                 z3="1.042261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.361334"
                                 y3="3.109806"
                                 z3="-1.529816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.716633"
                                 y3="0.009449"
                                 z3="-0.178931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.321513"
                                 y3="1.591437"
                                 z3="-2.71656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.01795"
                                 y3="-1.215205"
                                 z3="-0.239698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.44263"
                                 y3="4.324622"
                                 z3="-1.262865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.126923"
                                 y3="-0.078176"
                                 z3="-0.143922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.789133"
                                 y3="1.876696"
                                 z3="2.800053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.401604"
                                 y3="0.944707"
                                 z3="3.363323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.646652"
                                 y3="-2.464603"
                                 z3="-0.249176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.777495"
                                 y3="-1.327072"
                                 z3="-0.157287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.058351"
                                 y3="-2.52922"
                                 z3="-0.205913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.221519"
                                 y3="-2.338277"
                                 z3="-0.312392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.694635"
                                 y3="-1.922163"
                                 z3="-0.340239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.632828"
                                 y3="-3.149065"
                                 z3="-0.358245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.872993"
                                 y3="2.128274"
                                 z3="-0.053269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.456018"
                                 y3="0.956337"
                                 z3="-1.661877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.826975"
                                 y3="0.965469"
                                 z3="0.836543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.214229"
                                 y3="2.63216"
                                 z3="1.112574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.840105"
                                 y3="3.236811"
                                 z3="-2.522515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.187152"
                                 y3="3.112487"
                                 z3="-0.79219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.711179"
                                 y3="0.563119"
                                 z3="-2.81305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.192011"
                                 y3="2.265089"
                                 z3="-2.600341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.183971"
                                 y3="1.854876"
                                 z3="-3.664822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.014205"
                                 y3="4.279555"
                                 z3="-0.256518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.375555"
                                 y3="4.388382"
                                 z3="-2.002756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.018299"
                                 y3="5.266779"
                                 z3="-1.321657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.71912"
                                 y3="0.842175"
                                 z3="-0.107403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.623523"
                                 y3="1.810341"
                                 z3="2.081077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.541479"
                                 y3="2.960612"
                                 z3="2.94925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.148919"
                                 y3="1.472125"
                                 z3="3.762943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.197099"
                                 y3="0.269328"
                                 z3="2.99992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.87989"
                                 y3="1.917998"
                                 z3="3.649332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.965801"
                                 y3="0.501445"
                                 z3="4.277175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.083347"
                                 y3="-3.400582"
                                 z3="-0.289017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.572724"
                                 y3="-3.494278"
                                 z3="-0.212098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.965629"
                                 y3="-2.941324"
                                 z3="-1.209303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.99681"
                                 y3="-2.938854"
                                 z3="0.594014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.872094"
                                 y3="-1.292497"
                                 z3="-1.23216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.905308"
                                 y3="-1.293392"
                                 z3="0.545364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.489004"
                                 y3="-3.780655"
                                 z3="0.538482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.690273"
                                 y3="-2.831903"
                                 z3="-0.378593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.454836"
                                 y3="-3.780226"
                                 z3="-1.249154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C17H28ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.64099999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,9,13,14,19,7,17,15,18,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,11.3,14.3,15.3,17.3/rA:48ClONCCCCC3CC3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2739426 0.2187775 0.1724085</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= 16290 NPrTT= 79904 LenC2= 14629 LenP2D= 45486.</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= 264 RedAO= T EigKep= 5.13D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 253 253 254 254 254 MxSgAt= 48 MxSgA2= 48.</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">-1253.01287943694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.13826498361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125385546669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.43083925632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292574272706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.42448782230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006351434017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44148749196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016999669661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44374742978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002259937814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44379408274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046652965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44380356163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009478893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44377095283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032608808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44377140774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44377131855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44377174795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44377176253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44377176303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44377176321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.44377176323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1253.44377176</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">1.247916876497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.501162028394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.217804967130e+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=621353716.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231346 IEndB=      231346 NGot=   939524096 MDV=   327475061</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475061 LenY=   327404924</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=  34980 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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523348 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=621136273.</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= 34980 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.58D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.05D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 5.34D-01 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.03D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.52D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.74D-12 1.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.22D-15 3.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 645 with 147 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 206.54 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">244.515 -4.888 212.868 0.999 -0.988 162.251</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.833 -7.559 357.956 5.898 0.563 242.026</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">PT5367.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-11T18:16:26.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-100.69021 -18.78987 -13.97962 -9.96203 -9.95651 -9.95190 -9.91418 -9.91198 -9.90872 -9.90697 -9.90580 -9.90572 -9.90355 -9.90131 -9.90098 -9.89663 -9.89339 -9.88551 -9.87771 -9.87107 -9.16923 -6.99490 -6.98123 -6.98108 -0.96560 -0.82733 -0.79793 -0.75631 -0.73175 -0.72125 -0.69236 -0.66178 -0.65237 -0.63961 -0.62843 -0.61893 -0.58385 -0.56676 -0.55844 -0.53306 -0.52603 -0.50676 -0.48522 -0.47222 -0.44026 -0.43464 -0.42785 -0.41610 -0.40552 -0.40108 -0.39887 -0.39589 -0.38632 -0.38144 -0.37667 -0.36170 -0.35739 -0.35108 -0.34111 -0.33739 -0.33530 -0.33433 -0.32698 -0.32257 -0.32120 -0.31841 -0.31420 -0.31046 -0.30913 -0.30171 -0.29395 -0.28851 -0.28167 -0.27122 -0.26514 -0.25716 -0.25567 -0.25122 -0.22160 -0.18608 -0.15018</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.03823 -0.02613 -0.00472 0.04406 0.06919 0.07489 0.08398 0.09132 0.09497 0.09688 0.10506 0.10856 0.11199 0.11488 0.12549 0.12695 0.13801 0.14089 0.14374 0.14631 0.14971 0.15374 0.15659 0.16252 0.16553 0.16861 0.16999 0.17511 0.17534 0.17876 0.18068 0.18389 0.18705 0.19461 0.19939 0.20383 0.20893 0.21487 0.21527 0.21877 0.22665 0.22900 0.23518 0.24022 0.24406 0.24564 0.25147 0.26774 0.26963 0.27607 0.27857 0.28218 0.28470 0.29505 0.29984 0.30494 0.30690 0.31977 0.32092 0.32661 0.32984 0.33696 0.34556 0.34649 0.35394 0.36215 0.36969 0.37596 0.38279 0.38653 0.39210 0.39443 0.40482 0.41184 0.41666 0.41946 0.42930 0.43701 0.44077 0.44774 0.45691 0.46490 0.48009 0.48342 0.48463 0.49816 0.50824 0.51538 0.52291 0.53623 0.54868 0.57827 0.58460 0.58798 0.60703 0.61130 0.62677 0.64296 0.64998 0.67848 0.69422 0.70437 0.70800 0.72661 0.76122 0.78729 0.80995 0.84469 0.84606 0.86228 0.88635 0.89712 0.90672 0.90854 0.91842 0.92813 0.93892 0.95256 0.96515 0.97522 0.99822 1.00529 1.02410 1.02976 1.03306 1.04412 1.05691 1.06815 1.07405 1.07660 1.07970 1.09150 1.09596 1.10239 1.12195 1.13265 1.13940 1.14889 1.15284 1.17055 1.17740 1.19019 1.19657 1.20638 1.21687 1.24174 1.25336 1.28100 1.29410 1.30571 1.35233 1.36436 1.37286 1.40168 1.41197 1.47631 1.54247 1.60085 1.82319 5.88862 5.92114 5.92387 8.83432 22.32682 22.49255 22.51106 22.55052 22.56220 22.58824 22.59065 22.60982 22.61828 22.64704 22.65865 22.67254 22.69285 22.69550 22.71703 22.74034 22.80081 31.55650 41.57927 217.73752</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.084282 -0.292765 -0.075968 -0.234398 -0.059775 -0.439002 -0.400425 0.443456 -0.752637 0.232203 -0.717533 -0.414872 -0.637376 -0.616511 -0.361179 -0.124635 -0.250745 -0.252247 -0.396955 -0.676970 0.220387 0.238904 0.239268 0.195069 0.193986 0.212307 0.236043 0.206170 0.207684 0.217397 0.223571 0.213512 0.257775 0.243263 0.183161 0.219173 0.221825 0.184118 0.220300 0.246381 0.249612 0.200069 0.203990 0.216456 0.212575 0.211164 0.227433 0.211024</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O N 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="20">-0.084282 -0.292765 -0.075968 -0.014011 0.179130 -0.004665 0.005868 0.443456 -0.102739 0.232203 -0.063052 -0.157098 0.008221 0.009732 -0.114799 -0.124635 -0.001133 0.151811 0.032075 -0.027349</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.61488804e+00 -1.97277888e-01 5.82239078e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44514531e+02 -4.88813305e+00 2.12868187e+02 9.98858618e-01 -9.88024960e-01 1.62250724e+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">-18.7014 -10.1067 -8.2613 -0.0021 -0.0008 0.0009 13.2924 27.1539 37.9685</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">-8.2668 26.7526 37.7313 40.1408 60.3356 63.7991 70.7628 80.6449 105.0162 123.6553 126.7447 154.0102 166.0176 196.5351 201.2269 214.1922 221.2694 224.3928 231.9552 240.1548 249.4865 260.3749 283.4216 289.1680 323.7172 352.4136 358.7946 360.3906 404.8511 426.2146 448.2770 459.4585 480.4596 514.6304 538.2258 583.3556 637.2068 654.6585 722.2247 745.1407 767.5033 771.3604 794.1397 802.3052 820.7772 833.3251 885.8188 895.9858 903.1207 918.4498 921.1431 972.3480 975.0085 980.9350 982.1255 1008.2069 1025.4947 1033.4694 1052.9784 1070.1846 1084.5624 1090.2946 1099.7002 1119.7211 1134.9776 1136.3124 1141.0228 1141.1458 1156.3850 1183.2891 1196.8399 1222.6395 1228.5786 1230.5742 1260.0276 1267.2594 1274.1856 1285.5048 1290.9444 1302.5758 1308.1464 1329.6313 1338.7707 1350.5933 1363.9073 1375.1650 1383.7498 1385.7008 1389.2039 1394.4808 1402.2484 1415.6628 1436.6289 1457.8077 1458.9470 1466.7437 1469.2855 1472.4132 1474.3284 1475.5501 1476.3153 1480.3581 1480.7280 1483.2532 1484.4930 1488.1026 1489.1421 1493.0379 1584.1271 1595.3647 2831.3552 2835.0008 2853.2848 2944.8109 2964.7058 2970.7359 2972.8635 2977.6311 2978.7824 2999.0937 2999.8833 3002.5420 3011.3897 3020.3900 3025.7624 3050.1494 3052.5749 3060.8553 3065.6873 3071.7454 3074.9880 3079.1505 3080.4919 3081.7715 3084.3873 3145.4765 3157.3993 3177.0982</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.5713 3.0964 4.0354 3.8903 2.3007 2.4419 2.9762 3.0482 3.9585 2.5918 2.8305 3.2203 3.5923 1.9077 2.3512 1.2565 1.2212 1.1614 1.1514 2.1146 2.0929 4.7838 3.1279 2.7011 2.8535 5.0000 2.0141 3.3474 2.7413 4.4992 2.6370 3.2361 2.9064 3.3830 3.1389 4.2501 6.4083 3.9570 3.3422 3.7591 1.1076 1.3027 1.9831 2.0396 4.0228 3.1583 1.4552 1.1571 1.7177 1.6111 1.3850 2.0959 1.7865 3.7039 2.2180 1.7696 1.8067 1.5069 2.7867 2.4349 2.1040 1.3675 2.0748 1.9303 2.2193 1.5133 1.4854 1.9426 1.8722 2.2017 2.2178 3.3174 1.3570 1.2649 2.2300 1.5114 1.2580 1.1040 1.4094 1.4052 1.3542 1.4022 1.4506 1.3496 1.5653 1.8609 1.7549 1.3838 1.2368 1.2646 2.7872 1.1421 1.1530 1.0978 1.0561 1.1230 1.3298 1.0772 1.0610 1.2399 1.0543 1.0421 1.0506 1.1617 1.0573 1.0566 1.0667 1.1673 7.1378 7.3843 1.0579 1.0664 1.0616 1.0552 1.0784 1.0511 1.0444 1.0420 1.0363 1.0821 1.0626 1.1056 1.0709 1.0987 1.0705 1.1020 1.0883 1.0986 1.0989 1.1007 1.0995 1.1026 1.0984 1.1002 1.0988 1.0918 1.0875 1.0965</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0001 0.0013 0.0034 0.0037 0.0049 0.0059 0.0088 0.0117 0.0257 0.0233 0.0268 0.0450 0.0583 0.0434 0.0561 0.0340 0.0352 0.0345 0.0365 0.0719 0.0768 0.1911 0.1480 0.1331 0.1762 0.3659 0.1528 0.2562 0.2647 0.4815 0.3122 0.4025 0.3953 0.5279 0.5358 0.8522 1.5330 0.9992 1.0271 1.2297 0.3844 0.4567 0.7369 0.7735 1.5967 1.2922 0.6728 0.5473 0.8254 0.8007 0.6924 1.1675 1.0006 2.0998 1.2605 1.0598 1.1194 0.9482 1.8205 1.6431 1.4581 0.9578 1.4784 1.4259 1.6844 1.1513 1.1394 1.4905 1.4750 1.8163 1.8717 2.9218 1.2068 1.1286 2.0860 1.4301 1.2034 1.0749 1.3839 1.4047 1.3654 1.4606 1.5319 1.4504 1.7156 2.0733 1.9798 1.5655 1.4063 1.4489 3.2290 1.3486 1.4020 1.3746 1.3245 1.4234 1.6914 1.3760 1.3588 1.5905 1.3538 1.3456 1.3572 1.5058 1.3728 1.3786 1.3937 1.5331 10.5534 11.0734 4.9966 5.0498 5.0920 5.3913 5.5848 5.4656 5.4383 5.4434 5.4178 5.7346 5.6339 5.8724 5.7215 5.9054 5.7742 6.0404 5.9748 6.0644 6.0853 6.1189 6.1251 6.1592 6.1410 6.1565 6.1590 6.3647 6.3874 6.5213</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1820 0.0126 0.0124 0.2381 0.1922 0.5647 0.0930 0.0541 0.1368 0.3807 0.0976 2.5875 1.9059 0.0781 0.0470 0.2627 0.0056 0.1107 0.3633 0.5891 0.1571 3.6243 2.7170 0.5764 1.5300 3.2430 8.4345 1.8144 0.5865 2.1243 0.6237 1.8770 2.3519 11.2832 3.4162 1.8085 13.8966 34.1224 2.3785 10.1915 14.8357 12.6279 16.3809 23.1023 15.1344 15.6586 19.2119 1.2807 9.1473 6.1478 0.7973 40.3781 3.8668 46.4984 5.3539 5.3919 35.2881 15.4253 4.6173 14.6498 5.0602 0.5090 17.3752 56.5990 2.3397 20.4165 1.1871 11.0447 9.5389 107.5372 12.4257 98.5871 13.0343 0.6711 9.4969 2.7968 0.3934 0.0319 11.6060 0.0712 0.3909 3.5648 5.5585 3.3142 1.3238 0.3414 13.3579 7.7688 32.7187 26.9422 7.7722 4.3873 1.4755 7.3508 8.6265 47.8913 70.5890 3.8193 1.6348 31.1951 15.1243 11.9743 29.5637 26.4904 25.1897 1.1112 13.0389 1.3274 2.1301 6.2137 78.9930 63.8199 298.2389 41.9264 13.2003 27.7600 28.7384 48.1726 33.4880 24.8612 20.8031 22.4611 42.9300 22.1230 36.5526 1.5178 8.6253 35.2692 79.2040 37.5313 51.2191 79.2568 30.7529 50.9760 39.7797 5.4659 6.7335 7.6522</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">17 8 7 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 1 1</array>
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                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.64099999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28ClNO/c1-6-10-20-17-9-8-14(18)11-15(17)16(12-19(4)5)13(3)7-2/h8-9,11,13,16H,6-7,10,12H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,9,13,14,19,7,17,15,18,12,6,5,16,8,4,10,1,3,2/E:(4,5)/CRV:8.3,9.3,11.3,14.3,15.3,17.3/rA:48ClONCCCCC3CC3CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s5;s2s8;s7;s8;s3;s3;s10;s1s12;s15s16;s2;s18;s19;s4;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
