<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000026919</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.3516"
                        y3="-0.1683"
                        z3="0.3891"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.8518"
                        y3="0.8424"
                        z3="-0.4319"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2259"
                        y3="-1.2897"
                        z3="0.8458"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.2768"
                        y3="0.8349"
                        z3="-0.8788"/>
                  <atom elementType="C" id="a5" x3="1.8025" y3="0.8949" z3="0.3721"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9832"
                        y3="-0.1419"
                        z3="0.7932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2020"
                        y3="-2.4767"
                        z3="-0.1278"/>
                  <atom elementType="C" id="a8" x3="3.2446" y3="0.9238" z3="0.8097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1941"
                        y3="1.5867"
                        z3="0.0963"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0171"
                        y3="1.8795"
                        z3="-0.8486"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.1498"
                        y3="0.1805"
                        z3="-0.1750"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3176"
                        y3="1.9059"
                        z3="-0.4442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1304"
                        y3="-3.6019"
                        z3="0.3290"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.6552"
                        y3="1.5388"
                        z3="-0.3504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.6037"
                        y3="0.1853"
                        z3="0.2972"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1341"
                        y3="-4.7575"
                        z3="-0.6590"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.5644"
                        y3="2.2496"
                        z3="0.6394"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.5020"
                        y3="-0.5865"
                        z3="-0.6561"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.2544"
                        y3="-0.9604"
                        z3="1.0240"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8814"
                        y3="-1.6337"
                        z3="1.8310"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6478"
                        y3="-0.1807"
                        z3="-1.0483"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3444"
                        y3="1.3120"
                        z3="-1.8665"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3788"
                        y3="-0.9298"
                        z3="1.4292"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.4932"
                        y3="-2.1510"
                        z3="-1.1336"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1777"
                        y3="-2.8621"
                        z3="-0.2128"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.3318"
                        y3="0.4818"
                        z3="1.8108"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.5767"
                        y3="1.9648"
                        z3="0.9148"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8712"
                        y3="2.6331"
                        z3="0.1728"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1081"
                        y3="1.1630"
                        z3="1.1040"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.3932"
                        y3="2.6748"
                        z3="-1.4869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0835"
                        y3="0.6438"
                        z3="-1.1675"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.8055"
                        y3="-0.8555"
                        z3="-0.2871"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.9600"
                        y3="2.7170"
                        z3="-0.7750"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.8151"
                        y3="-3.9677"
                        z3="1.3130"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.1523"
                        y3="-3.2199"
                        z3="0.4362"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.9797"
                        y3="0.4963"
                        z3="-0.4490"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.7581"
                        y3="2.0060"
                        z3="-1.3366"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.6730"
                        y3="-0.2625"
                        z3="1.2953"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.9650"
                        y3="1.2171"
                        z3="0.3783"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.8031"
                        y3="-5.5510"
                        z3="-0.3115"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.4792"
                        y3="-4.4299"
                        z3="-1.6449"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.1313"
                        y3="-5.1823"
                        z3="-0.7692"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.2856"
                        y3="3.3032"
                        z3="0.7411"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.5100"
                        y3="1.7824"
                        z3="1.6279"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.6037"
                        y3="2.2043"
                        z3="0.2993"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.4798"
                        y3="-0.1468"
                        z3="-1.6584"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.1870"
                        y3="-1.6322"
                        z3="-0.7323"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.5368"
                        y3="-0.5686"
                        z3="-0.3000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H30/c1-4-7-10-16-13-14-17(11-8-5-2)18(15-16)12-9-6-3/h13-15H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,14,13,11,9,7,8,4,3,12,10,6,5,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:48C3C3CCC3C3CCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s1s5;s3;s5;s4;s2;s8;s5s10;s7;s9;s11;s13;s14;s15;s3;s3;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15385.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=000026919.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000026919</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">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 6 4 10 7 19 20 9 21 22 6 8 12 23 13 24 25 11 26 27 14 28 29 12 30 15 31 32 33 16 34 35 17 36 37 18 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3949 1.4935 1.3949 1.4935 1.395 1.5354 1.0945 1.0989 1.5354 1.0944 1.099 1.3869 1.5073 1.3869 1.0871 1.5286 1.0966 1.0977 1.5302 1.0978 1.0977 1.5286 1.0978 1.0965 1.3949 1.0869 1.5287 1.0973 1.0975 1.0863 1.5204 1.0961 1.0962 1.5204 1.0963 1.0961 1.5203 1.0961 1.0962 1.0945 1.0947 1.0946 1.0946 1.0947 1.0945 1.0947 1.0948 1.0945</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="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 3 1 1 4 1 1 1 7 7 19 2 2 2 9 9 21 6 6 8 1 1 5 3 3 3 13 13 24 5 5 5 11 11 26 4 4 4 14 14 28 2 2 12 8 8 8 15 15 31 5 5 10 7 7 7 16 16 34 9 9 9 17 17 36 11 11 11 18 18 38 13 13 13 40 40 41 14 14 14 43 43 44 15 15 15 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 6 6 4 10 10 7 19 20 19 20 20 9 21 22 21 22 22 8 12 12 5 23 23 13 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 12 30 30 15 31 32 31 32 32 10 33 33 16 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">120.9377 119.9963 119.0659 120.9734 119.9955 119.0311 112.1767 111.9608 109.0064 110.5152 108.7597 104.0515 112.182 111.9904 108.993 110.4998 108.7509 104.0526 119.4303 121.1378 119.4319 119.4379 120.2652 120.2963 111.723 110.3561 109.576 109.356 109.3559 106.3229 111.705 109.4522 109.5982 110.1367 110.0777 105.6925 111.7229 109.5884 110.3391 109.3531 109.3544 106.3326 120.0014 120.8216 119.177 111.2427 109.9506 109.7975 109.6048 109.4448 106.692 119.4312 121.1155 119.4533 111.5164 109.8288 109.8092 109.2938 109.0348 107.2568 111.5122 109.8166 109.8342 109.0335 109.2888 107.2544 111.5108 109.8838 109.8325 109.0388 109.2364 107.2362 110.2554 111.0112 110.9871 108.0714 108.0936 108.3163 110.988 111.0153 110.2557 108.3152 108.094 108.0666 110.9904 111.0102 110.2623 108.3057 108.0886 108.0775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 10 10 10 1 1 4 4 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 8 8 12 12 6 6 6 12 12 12 6 6 8 8 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 30 30 8 8 8 31 31 31 32 32 32 7 7 7 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">4 10 4 10 7 19 20 7 19 20 5 23 5 23 9 21 22 9 21 22 12 30 12 30 13 24 25 13 24 25 13 24 25 14 28 29 14 28 29 14 28 29 1 23 1 23 11 26 27 11 26 27 10 33 10 33 16 34 35 16 34 35 16 34 35 15 31 32 15 31 32 15 31 32 17 36 37 17 36 37 17 36 37 5 33 5 33 18 38 39 18 38 39 18 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">0.0379 -179.899 179.9304 -0.0065 89.8893 -35.0303 -149.5986 -90.0042 145.0762 30.5079 0.0166 -179.7136 179.9112 0.181 90.0666 -34.8596 -149.4379 -89.9959 145.0779 30.4996 -0.0063 -179.8907 -179.9444 0.1712 -178.3829 -56.4882 60.262 -52.6703 69.2244 -174.0254 60.9622 -177.1431 -60.3929 -178.3888 60.2513 -56.5082 -52.6452 -174.0051 69.2355 60.9756 -60.3843 -177.1438 179.9554 -0.3145 -0.0143 179.7158 89.9992 -32.2462 -147.7288 -90.0305 147.7241 32.2415 0.0017 -179.909 -179.9681 0.1213 178.337 -60.3504 57.3645 55.8684 177.181 -65.1042 -60.1806 61.132 178.8468 -178.5313 59.8623 -57.2301 -56.6794 -178.2858 64.6218 59.4722 -62.1343 -179.2267 178.334 57.3607 -60.3589 -60.17 178.8568 61.1372 55.8881 -65.0851 177.1953 0.0087 179.9208 179.895 -0.1928 178.3379 57.3134 -60.4231 -59.8544 179.1211 61.3846 56.8308 -64.1937 178.0698 179.905 -60.3634 60.161 58.2818 178.0134 -61.4622 -58.6715 61.0601 -178.4155 60.1672 -60.3591 179.9124 -178.4036 61.0702 -58.6584 -61.4566 178.0171 58.2886 60.161 -60.3515 179.9052 -178.3228 61.1647 -58.5785 -61.4243 178.0632 58.32</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">271</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= 14196 NPrTT= 69846 LenC2= 12208 LenP2D= 37679.</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= 240 RedAO= T EigKep= 4.88D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 10 out of a maximum of 271</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">0.00055 0.00288 0.00297 0.00322 0.00365 0.00385 0.00388 0.00420 0.00496 0.00500 0.00537 0.00855 0.01567 0.01611 0.01683 0.02073 0.02153 0.02171 0.02202 0.02214 0.02245 0.03465 0.03484 0.03508 0.03562 0.03562 0.03564 0.04081 0.04098 0.04256 0.04799 0.04801 0.04831 0.04852 0.04877 0.04877 0.05371 0.05487 0.05501 0.05543 0.05545 0.05545 0.05618 0.05618 0.05650 0.08314 0.08379 0.08390 0.08417 0.08419 0.08438 0.09319 0.09354 0.09481 0.12180 0.12242 0.12256 0.12258 0.12265 0.12299 0.12843 0.12862 0.13019 0.15881 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16014 0.16287 0.21527 0.21747 0.21882 0.21896 0.21898 0.21901 0.21934 0.21953 0.22247 0.22629 0.23446 0.24516 0.24802 0.24968 0.27251 0.28654 0.28932 0.29250 0.29547 0.29554 0.29718 0.30330 0.30337 0.30780 0.31574 0.33073 0.33726 0.33799 0.33907 0.33930 0.33935 0.33969 0.33975 0.34014 0.34062 0.34077 0.34098 0.34103 0.34106 0.34112 0.34115 0.34120 0.34200 0.34253 0.34268 0.34272 0.34275 0.34281 0.34285 0.34297 0.34300 0.34305 0.34617 0.35084 0.35173 0.35242 0.36632 0.42407 0.44104 0.46090 0.47366 0.47872 0.48754</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.04171561D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00154454 0.00000160 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="261">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 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</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">0.000013 0.000003 0.007490 0.001545</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.200916e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 6 4 10 7 19 20 9 21 22 6 8 12 23 13 24 25 11 26 27 14 28 29 12 30 15 31 32 33 16 34 35 17 36 37 18 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4289 1.5243 1.4174 1.5243 1.4179 1.5551 1.1067 1.108 1.5551 1.1072 1.1081 1.4164 1.5216 1.4169 1.0991 1.5451 1.1092 1.1087 1.5545 1.1086 1.1081 1.5453 1.1087 1.1091 1.4109 1.0977 1.5452 1.1089 1.109 1.0974 1.544 1.1095 1.1096 1.544 1.1096 1.1095 1.544 1.1096 1.1094 1.1056 1.1064 1.1063 1.1064 1.1064 1.1057 1.1064 1.1064 1.1057</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="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 3 1 1 4 1 1 1 7 7 19 2 2 2 9 9 21 6 6 8 1 1 5 3 3 3 13 13 24 5 5 5 11 11 26 4 4 4 14 14 28 2 2 12 8 8 8 15 15 31 5 5 10 7 7 7 16 16 34 9 9 9 17 17 36 11 11 11 18 18 38 13 13 13 40 40 41 14 14 14 43 43 44 15 15 15 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 6 6 4 10 10 7 19 20 19 20 20 9 21 22 21 22 22 8 12 12 5 23 23 13 24 25 24 25 25 11 26 27 26 27 27 14 28 29 28 29 29 12 30 30 15 31 32 31 32 32 10 33 33 16 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">122.047 118.9906 118.9193 122.4092 118.387 119.1573 112.6275 111.1116 109.5939 108.5722 108.2808 106.4264 112.8556 111.034 109.3894 108.6746 108.3099 106.3343 121.0301 117.7239 121.2155 122.6843 118.4869 118.8286 112.9158 109.4066 108.9976 109.5306 109.6507 106.1106 112.7871 110.1489 109.9805 108.4086 108.5911 106.7225 112.9101 108.9548 109.4614 109.6806 109.5081 106.0965 121.815 118.7261 119.4586 112.8838 109.1459 109.1084 109.6462 109.5958 106.2413 120.3986 119.6151 119.9862 112.8419 109.2031 109.2096 109.5833 109.5708 106.2144 112.8334 109.2067 109.2011 109.5749 109.5929 106.2146 112.8408 109.1977 109.1959 109.588 109.5759 106.2255 111.5206 110.9777 110.9848 107.8162 107.8031 107.5681 110.9777 110.978 111.5384 107.5613 107.807 107.8073 110.9713 110.9859 111.5238 107.5724 107.8134 107.8039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">3 3 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 10 10 10 1 1 4 4 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 8 8 12 12 6 6 6 12 12 12 6 6 8 8 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 30 30 8 8 8 31 31 31 32 32 32 7 7 7 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 11 11 11 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">4 10 4 10 7 19 20 7 19 20 5 23 5 23 9 21 22 9 21 22 12 30 12 30 13 24 25 13 24 25 13 24 25 14 28 29 14 28 29 14 28 29 1 23 1 23 11 26 27 11 26 27 10 33 10 33 16 34 35 16 34 35 16 34 35 15 31 32 15 31 32 15 31 32 17 36 37 17 36 37 17 36 37 5 33 5 33 18 38 39 18 38 39 18 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">5.1107 -177.394 -177.3051 0.1902 87.5784 -34.4826 -151.8181 -90.0074 147.9315 30.5961 -0.2985 179.5467 177.3621 -2.7927 85.452 -36.849 -153.8995 -92.0247 145.6743 28.6238 -0.04 -179.8666 177.5387 -2.288 -179.5466 -57.2878 58.3347 -56.0621 66.1967 -178.1807 59.0994 -178.6418 -63.0192 -179.7378 58.1399 -57.4722 -56.1226 -178.2449 66.143 58.9993 -63.123 -178.7351 -177.7759 2.3794 0.2404 -179.6043 84.5161 -36.7486 -154.1054 -93.4305 145.3047 27.948 -0.0798 179.7875 177.9326 -2.2002 -179.583 -57.4532 58.2986 58.2277 -179.6425 -63.8907 -57.8318 64.2979 -179.9502 -179.793 58.0095 -57.6868 -57.5448 -179.7423 64.5614 58.0434 -64.1541 -179.8504 -179.6272 58.2569 -57.4925 -57.9133 179.9708 64.2214 58.1333 -63.9825 -179.7319 -0.0156 -179.8824 179.8098 -0.0569 179.7867 57.6557 -58.0989 -58.2971 179.5719 63.8173 57.9548 -64.1762 -179.9308 -179.8636 -59.6364 59.9209 58.2206 178.4478 -61.9949 -57.9485 62.2787 -178.164 59.8899 -59.6543 -179.8825 -178.2016 62.2542 -57.9739 -62.0243 178.4315 58.2033 59.564 -59.9951 179.7856 -178.5246 61.9163 -58.303 -62.3364 178.1045</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="-0.3516"
                                 y3="-0.1683"
                                 z3="0.3891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.8518"
                                 y3="0.8424"
                                 z3="-0.4319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2259"
                                 y3="-1.2897"
                                 z3="0.8458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.2768"
                                 y3="0.8349"
                                 z3="-0.8788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.8025" y3="0.8949" z3="0.3721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.9832"
                                 y3="-0.1419"
                                 z3="0.7932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2020"
                                 y3="-2.4767"
                                 z3="-0.1278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.2446" y3="0.9238" z3="0.8097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1941"
                                 y3="1.5867"
                                 z3="0.0963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0171"
                                 y3="1.8795"
                                 z3="-0.8486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.1498"
                                 y3="0.1805"
                                 z3="-0.1750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3176"
                                 y3="1.9059"
                                 z3="-0.4442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.1304"
                                 y3="-3.6019"
                                 z3="0.3290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.6552"
                                 y3="1.5388"
                                 z3="-0.3504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.6037"
                                 y3="0.1853"
                                 z3="0.2972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1341"
                                 y3="-4.7575"
                                 z3="-0.6590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.5644"
                                 y3="2.2496"
                                 z3="0.6394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.5020"
                                 y3="-0.5865"
                                 z3="-0.6561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.2544"
                                 y3="-0.9604"
                                 z3="1.0240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.8814"
                                 y3="-1.6337"
                                 z3="1.8310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6478"
                                 y3="-0.1807"
                                 z3="-1.0483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.3444"
                                 y3="1.3120"
                                 z3="-1.8665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3788"
                                 y3="-0.9298"
                                 z3="1.4292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.4932"
                                 y3="-2.1510"
                                 z3="-1.1336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.1777"
                                 y3="-2.8621"
                                 z3="-0.2128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.3318"
                                 y3="0.4818"
                                 z3="1.8108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.5767"
                                 y3="1.9648"
                                 z3="0.9148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.8712"
                                 y3="2.6331"
                                 z3="0.1728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.1081"
                                 y3="1.1630"
                                 z3="1.1040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.3932"
                                 y3="2.6748"
                                 z3="-1.4869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0835"
                                 y3="0.6438"
                                 z3="-1.1675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.8055"
                                 y3="-0.8555"
                                 z3="-0.2871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.9600"
                                 y3="2.7170"
                                 z3="-0.7750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.8151"
                                 y3="-3.9677"
                                 z3="1.3130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.1523"
                                 y3="-3.2199"
                                 z3="0.4362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.9797"
                                 y3="0.4963"
                                 z3="-0.4490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.7581"
                                 y3="2.0060"
                                 z3="-1.3366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.6730"
                                 y3="-0.2625"
                                 z3="1.2953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.9650"
                                 y3="1.2171"
                                 z3="0.3783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.8031"
                                 y3="-5.5510"
                                 z3="-0.3115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.4792"
                                 y3="-4.4299"
                                 z3="-1.6449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.1313"
                                 y3="-5.1823"
                                 z3="-0.7692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.2856"
                                 y3="3.3032"
                                 z3="0.7411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.5100"
                                 y3="1.7824"
                                 z3="1.6279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.6037"
                                 y3="2.2043"
                                 z3="0.2993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.4798"
                                 y3="-0.1468"
                                 z3="-1.6584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.1870"
                                 y3="-1.6322"
                                 z3="-0.7323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.5368"
                                 y3="-0.5686"
                                 z3="-0.3000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30/c1-4-7-10-16-13-14-17(11-8-5-2)18(15-16)12-9-6-3/h13-15H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,14,13,11,9,7,8,4,3,12,10,6,5,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:48C3C3CCC3C3CCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s1s5;s3;s5;s4;s2;s8;s5s10;s7;s9;s11;s13;s14;s15;s3;s3;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.910879 5.984806 5.767408 0.000000 5.966496 6.529690 7.008568 7.994200 3.867591 4.658551 7.320138 2.524558 8.910980 5.981351 1.528666 4.677691 8.611632 10.368046 0.000000 5.033545 5.749326 3.887787 5.598537 6.964884 5.755885 2.520522 7.960192 6.476338 6.969032 8.006591 7.507414 1.520385 6.789298 9.231421 0.000000 5.751711 5.033537 5.602841 3.887753 7.495190 6.972374 6.477426 8.909839 2.520460 5.755315 9.965445 6.975259 6.791815 1.520390 11.362433 7.908998 0.000000 6.945442 7.494691 7.903837 8.895915 5.033591 5.723224 7.950067 3.878174 9.965102 6.972580 2.520435 5.756298 9.196814 11.361930 1.520329 9.590593 12.462736 0.000000 2.156657 2.708693 1.094535 2.616152 4.508387 3.347427 2.175627 5.816798 2.869038 4.071508 6.614607 4.809415 2.734213 3.728112 7.974372 4.155109 4.626891 8.923961 0.000000 2.123007 3.354499 1.098925 3.922263 3.965542 2.603695 2.156463 4.960619 4.327672 4.502204 5.712121 4.747726 2.773052 5.391181 6.907809 4.186584 6.199227 7.861100 1.729078 0.000000 2.709023 2.156919 2.615205 1.094447 4.793706 4.071460 2.865183 6.276341 2.175375 3.347370 6.862979 4.521419 3.724147 2.733752 8.368487 4.621963 4.154665 9.167188 2.248805 3.677193 0.000000 3.354142 2.122842 3.921282 1.098975 4.730971 4.501194 4.322315 6.208838 2.156394 2.602787 6.805593 3.973147 5.386319 2.773048 8.314045 6.192020 4.186529 9.128426 3.677892 4.948639 1.729062 0.000000 2.157771 3.402934 2.693389 4.669523 2.150933 1.087098 3.387872 2.702003 5.387097 3.876735 3.388903 3.399201 4.545882 6.757967 4.513829 5.599315 7.677265 5.541977 3.655854 2.401129 4.786718 5.454312 0.000000 2.748266 3.140736 2.175158 3.097507 4.733527 3.725802 1.096591 5.973069 4.286737 4.301747 6.180474 4.983403 2.156463 4.922019 7.607330 2.725773 6.251678 8.160814 2.579184 3.070953 2.285270 3.640612 4.038274 0.000000 2.765698 3.771702 2.166056 4.303206 4.286998 3.123974 1.097702 5.204871 5.383868 4.786732 5.290189 5.002329 2.157287 6.279718 6.555252 2.760278 7.474775 7.070591 3.075519 2.486218 3.740235 4.985220 2.975339 1.756154 0.000000 4.001412 4.760488 4.984182 6.230170 2.139922 2.634470 5.750325 1.097802 6.837228 4.499012 2.168711 3.342168 6.979109 8.341475 2.745984 7.964059 9.145473 4.156565 5.822768 4.714531 6.661004 6.814031 2.439763 6.235523 5.252924 0.000000 4.500891 4.762877 5.801853 6.225523 2.141727 3.343533 6.606808 1.097733 6.830566 4.004030 2.167910 2.637022 7.993891 8.339448 2.767089 8.959877 9.149681 4.187390 6.524603 5.802007 6.870323 6.574283 3.670706 6.843949 6.218196 1.749880 0.000000 3.773991 2.765908 4.306774 2.166263 4.990444 4.789772 5.383925 6.382034 1.097757 3.123629 7.445176 4.295993 6.280797 2.157287 8.822195 7.473699 2.760093 9.945339 3.744092 4.991444 3.075461 2.486276 5.686413 5.147152 6.131953 6.766709 6.524768 0.000000 3.143523 2.748211 3.102432 2.174903 4.972077 4.305589 4.289285 6.364010 1.096530 3.725627 7.434935 4.747172 4.925525 2.156391 8.803538 6.253732 2.725796 9.925358 2.289985 3.648048 2.578721 3.070718 4.961637 4.312465 5.150013 6.514285 6.735372 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4788198 0.1771294 0.1368465</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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="240">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="240">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|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"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2619 -0.3355 0.0447</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4280</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.7749 -111.5698 -114.6110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1610 2.2099 -4.3480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2103 0.4154 -2.6257 1.1610 2.2099 -4.3480</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.6501 31.1187 2.8025 8.4774 12.4270 2.0634 2.3509 6.6249 -3.1829 0.0999</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8067.8817 -2875.4974 -464.5625 94.8282 80.6672 18.8654 -58.8190 23.5845 -25.2763 -1805.9252 -1421.4040 -558.1385 -36.8909 6.1474 6.6327</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="C"
                                 id="a1"
                                 x3="-0.397056"
                                 y3="-0.133024"
                                 z3="0.39074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.917628"
                                 y3="0.880286"
                                 z3="-0.471836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.238962"
                                 y3="-1.320091"
                                 z3="0.844226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.377847"
                                 y3="0.910772"
                                 z3="-0.908155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.827506"
                                 y3="0.978028"
                                 z3="0.378136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.958807"
                                 y3="-0.059258"
                                 z3="0.797112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.178029"
                                 y3="-2.512296"
                                 z3="-0.152345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.290216"
                                 y3="0.993248"
                                 z3="0.797001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.29956"
                                 y3="1.630858"
                                 z3="0.116658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.049704"
                                 y3="1.920438"
                                 z3="-0.890419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.19075"
                                 y3="0.128512"
                                 z3="-0.129187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2984"
                                 y3="1.975419"
                                 z3="-0.477966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.038142"
                                 y3="-3.715288"
                                 z3="0.2954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.781237"
                                 y3="1.65683"
                                 z3="-0.321374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.675941"
                                 y3="0.138297"
                                 z3="0.297206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.968309"
                                 y3="-4.901839"
                                 z3="-0.690077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.693291"
                                 y3="2.380161"
                                 z3="0.692939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.568603"
                                 y3="-0.725085"
                                 z3="-0.620264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.297865"
                                 y3="-1.028732"
                                 z3="0.980965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.881293"
                                 y3="-1.673746"
                                 z3="1.831514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.764451"
                                 y3="-0.113359"
                                 z3="-1.074215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.460469"
                                 y3="1.436464"
                                 z3="-1.88007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.348554"
                                 y3="-0.838887"
                                 z3="1.466727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.509488"
                                 y3="-2.172099"
                                 z3="-1.15467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.122704"
                                 y3="-2.831441"
                                 z3="-0.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.394039"
                                 y3="0.618707"
                                 z3="1.835222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.674409"
                                 y3="2.032634"
                                 z3="0.793084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.935069"
                                 y3="2.667706"
                                 z3="0.262402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.21393"
                                 y3="1.13313"
                                 z3="1.104153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.444398"
                                 y3="2.703003"
                                 z3="-1.55132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.099655"
                                 y3="0.496109"
                                 z3="-1.171365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.811944"
                                 y3="-0.913765"
                                 z3="-0.133699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.943175"
                                 y3="2.795408"
                                 z3="-0.818663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.706432"
                                 y3="-4.046956"
                                 z3="1.300915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.092271"
                                 y3="-3.388173"
                                 z3="0.409164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.137601"
                                 y3="0.615942"
                                 z3="-0.465414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.860424"
                                 y3="2.151198"
                                 z3="-1.311442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.757677"
                                 y3="-0.223275"
                                 z3="1.343006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.047584"
                                 y3="1.183634"
                                 z3="0.300673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.592743"
                                 y3="-5.748606"
                                 z3="-0.350239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.321048"
                                 y3="-4.603143"
                                 z3="-1.695299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.929837"
                                 y3="-5.268425"
                                 z3="-0.795862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.37754"
                                 y3="3.43161"
                                 z3="0.829955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.65324"
                                 y3="1.887853"
                                 z3="1.682984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.747562"
                                 y3="2.38439"
                                 z3="0.359818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.52466"
                                 y3="-0.367171"
                                 z3="-1.666223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.238589"
                                 y3="-1.781127"
                                 z3="-0.614429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.62602"
                                 y3="-0.699548"
                                 z3="-0.298165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30/c1-4-7-10-16-13-14-17(11-8-5-2)18(15-16)12-9-6-3/h13-15H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,14,13,11,9,7,8,4,3,12,10,6,5,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:48C3C3CCC3C3CCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s1s5;s3;s5;s4;s2;s8;s5s10;s7;s9;s11;s13;s14;s15;s3;s3;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.428926 0.000000 1.524330 2.583976 0.000000 2.588469 1.524317 3.056902 0.000000 2.486618 2.875373 3.860287 4.398188 0.000000 1.417373 2.452342 2.534188 3.870679 1.416383 0.000000 2.562380 3.417528 1.555063 3.705160 4.636487 3.388942 0.000000 3.876792 4.396438 5.085983 5.919569 1.521578 2.557976 5.758065 0.000000 3.407481 2.565791 3.671991 1.555094 5.175071 4.631760 4.662508 6.655416 0.000000 2.445144 1.417893 3.863206 2.537713 2.453831 2.789992 4.633250 3.855144 3.414619 0.000000 4.624575 5.174756 5.703311 6.660720 2.562026 3.367305 5.983159 1.554527 7.643444 4.666040 0.000000 2.841611 2.471868 4.364262 3.851406 1.416917 2.425089 5.135982 2.560768 4.649036 1.410860 3.449406 0.000000 3.941429 4.792025 2.583964 4.792116 6.080895 4.753943 1.545141 7.128346 5.495853 6.092738 7.331723 6.641893 0.000000 4.788708 3.943745 4.771623 2.584027 6.680237 6.094594 5.513011 8.175540 1.545287 4.772913 9.103254 6.089992 6.063385 0.000000 6.079775 6.679606 7.088160 8.180044 3.939816 4.747661 7.362380 2.583103 9.100547 6.113059 1.545218 4.810278 8.623062 10.584949 0.000000 5.136009 5.880861 3.964209 5.831100 7.079698 5.850669 2.573638 8.038379 6.715592 7.089756 7.972016 7.616630 1.544002 7.145953 9.209357 0.000000 5.870054 5.139385 5.792736 3.964186 7.656857 7.086045 6.711053 9.090531 2.573617 5.879493 10.170550 7.100604 7.118473 1.543983 11.594913 8.295526 0.000000 7.063503 7.657866 7.965981 9.099335 5.135699 5.824268 7.963880 3.963475 10.172226 7.132585 2.573708 5.923514 9.157282 11.600936 1.544029 9.504158 12.716962 0.000000 2.182597 2.767677 1.106735 2.708662 4.627004 3.402880 2.177013 5.945494 2.970494 4.153782 6.683844 4.907802 2.784787 3.882714 8.087710 4.231069 4.820003 9.015009 0.000000 2.164288 3.439451 1.108033 4.052801 4.059778 2.657542 2.174147 5.058119 4.439500 4.584607 5.728709 4.837475 2.804611 5.562124 6.973874 4.237996 6.394204 7.900135 1.773740 0.000000 2.784068 2.181959 2.731984 1.107196 4.938270 4.167426 3.020179 6.433119 2.178718 3.397052 7.023276 4.607088 3.921386 2.787071 8.554785 4.869389 4.233034 9.364090 2.297689 3.797941 0.000000 3.446381 2.161669 4.063553 1.108060 4.867893 4.593031 4.496931 6.358736 2.174577 2.650552 7.001074 4.047896 5.608171 2.804292 8.522144 6.467796 4.238169 9.369288 3.780099 5.093433 1.773064 0.000000 2.168674 3.442262 2.704498 4.752624 2.171543 1.099140 3.435887 2.752327 5.433902 3.889105 3.400129 3.421207 4.595150 6.855672 4.587913 5.671064 7.781298 5.622935 3.683528 2.408792 4.888721 5.557601 0.000000 2.789914 3.183334 2.189678 3.212307 4.838214 3.790254 1.109168 6.071705 4.391254 4.353120 6.231945 5.054114 2.182569 5.104843 7.686108 2.806750 6.452979 8.224050 2.547501 3.091970 2.412430 3.801618 4.100924 0.000000 2.791458 3.801300 2.184017 4.415664 4.328327 3.160962 1.108702 5.235748 5.491212 4.792869 5.233241 5.016873 2.183772 6.469097 6.539453 2.805342 7.688819 7.023786 3.089336 2.515693 3.874899 5.125920 3.024618 1.772557 0.000000 4.126019 4.897083 5.119152 6.397350 2.169386 2.732703 5.887055 1.108586 6.984424 4.580720 2.175762 3.403411 7.117806 8.518435 2.793450 8.099898 9.326688 4.232381 5.986784 4.851167 6.850383 6.981933 2.538578 6.385345 5.357200 0.000000 4.629124 4.900483 5.948496 6.386125 2.166894 3.427904 6.715384 1.108126 7.018207 4.088495 2.177814 2.695229 8.119085 8.537048 2.800097 9.062392 9.374679 4.240157 6.713815 5.964060 7.039248 6.718474 3.756199 6.953151 6.261449 1.778722 0.000000 3.781808 2.793572 4.372393 2.183464 5.054753 4.783777 5.485584 6.468677 1.108671 3.195737 7.574836 4.353121 6.445788 2.184262 8.974888 7.690244 2.806392 10.129655 3.819164 5.052556 3.090304 2.516225 5.665335 5.240619 6.199404 6.835918 6.661091 0.000000 3.169682 2.796547 3.160119 2.190402 5.095805 4.350609 4.360368 6.512897 1.109150 3.822369 7.573617 4.855273 5.054079 2.182393 8.981685 6.418074 2.805604 10.105669 2.351169 3.721398 2.549717 3.092783 4.983630 4.351085 5.211487 6.668160 6.953783 1.772353 0.000000 3.437570 2.170606 4.749238 2.713665 3.443819 3.887699 5.449283 4.731302 3.476147 1.097716 5.489542 2.172283 6.866211 4.627679 6.888637 7.803696 5.717675 7.861351 4.875823 5.548908 3.679968 2.403484 4.986810 5.005833 5.690113 5.526894 4.786460 3.081278 4.145642 0.000000 4.801707 5.080361 5.988491 6.496096 2.792107 3.748101 6.159777 2.185590 7.595726 4.396002 1.108855 3.242868 7.586819 8.996666 2.183896 8.135703 10.145299 2.809044 6.919966 6.207689 6.891795 6.664965 4.038601 6.211449 5.451129 3.090710 2.529981 7.500591 7.685852 5.065883 0.000000 4.312804 5.069696 5.160726 6.499403 2.789059 3.120414 5.239798 2.185201 7.557201 4.849502 1.108988 3.844972 6.500474 8.971396 2.183345 7.044545 10.093700 2.805622 6.211720 5.144522 6.691353 6.922179 2.938581 5.562682 4.379189 2.529776 3.091782 7.648923 7.421925 5.762562 1.774055 0.000000 3.938915 3.460083 5.461549 4.714986 2.179123 3.424737 6.193352 2.769958 5.451355 2.177679 3.555180 1.097356 7.712404 6.838228 4.715819 8.635036 7.795703 5.816169 5.987413 5.913915 5.539672 4.729206 4.334129 6.058870 6.019235 3.726411 2.485301 4.998226 5.749445 2.499166 3.172000 4.209447 0.000000 4.226315 5.295523 2.804084 5.468990 6.212141 4.822763 2.178613 7.115060 6.014822 6.569359 7.365899 6.961495 1.109547 6.679777 8.545361 2.182533 7.587655 9.121511 3.092222 2.567978 4.715276 6.383974 4.433074 3.095766 2.539868 6.933159 8.134664 6.904690 5.398569 7.435719 7.775747 6.505957 8.039289 0.000000 4.226170 4.870829 2.810871 4.552655 6.577908 5.257700 2.178709 7.751349 5.031819 6.255196 8.105510 6.988069 1.109565 5.370135 9.451458 2.182385 6.333997 10.073939 2.554408 3.138593 3.610026 5.377443 5.228597 2.535668 3.096523 7.756349 8.678739 6.059697 4.576024 6.925110 8.325234 7.354290 8.068453 1.774757 0.000000 4.875112 4.228249 4.545632 2.810549 7.025339 6.262273 5.055897 8.530191 2.178820 5.269633 9.347126 6.578027 5.380060 1.109590 10.850918 6.367166 2.182439 11.783784 3.586233 5.351141 2.556239 3.137123 6.922421 4.627251 6.088690 8.836392 9.013454 3.096869 2.536047 5.249873 9.264968 9.085395 7.417023 6.052723 4.580525 0.000000 5.294973 4.226794 5.460012 2.804368 6.997100 6.572333 6.054066 8.498194 2.178650 4.834618 9.349478 6.217450 6.705436 1.109461 10.846866 7.648252 2.182575 11.805651 4.683353 6.351524 3.094769 2.567872 7.430359 5.472134 6.954060 8.965834 8.791272 2.539834 3.095562 4.456828 9.112736 9.273136 6.851773 7.428942 6.063950 1.774711 0.000000 6.228620 7.005085 7.099631 8.517074 4.221416 4.832604 7.455181 2.804713 9.326055 6.580986 2.178616 5.294842 8.606186 10.833913 1.109556 9.258145 11.761171 2.182623 8.103801 6.813107 8.858991 8.982254 4.453611 7.927673 6.631789 2.556950 3.119543 9.224387 9.076708 7.443519 3.096548 2.538368 5.323128 8.386610 9.445116 11.076180 11.199477 0.000000 6.578381 7.014484 7.723849 8.516080 4.225794 5.261833 8.128629 2.808143 9.359646 6.256078 2.178508 4.877290 9.454017 10.856990 1.109442 10.112819 11.808205 2.182383 8.660478 7.649669 9.012462 8.786725 5.247014 8.395732 7.383633 3.116935 2.568118 9.104504 9.296439 6.919841 2.536536 3.096102 4.549385 9.406610 10.220085 11.225753 11.068863 1.774795 0.000000 6.074936 6.838348 4.782386 6.686163 8.081877 6.804307 3.537553 9.020974 7.427925 8.097721 8.978037 8.649732 2.204272 7.722100 10.170838 1.105632 8.762333 10.451743 4.912868 4.928853 5.684157 7.347320 6.552903 3.822559 3.823286 9.008911 10.056445 8.445522 7.061120 8.802709 9.190153 8.027615 9.684738 2.531298 2.529400 6.855439 8.274853 10.155091 11.096616 0.000000 5.294834 5.790893 4.289351 5.570107 7.256659 6.133225 2.838810 8.307674 6.565321 6.954419 8.200292 7.606562 2.198000 6.864944 9.508058 1.106398 8.114323 9.758122 4.465349 4.805484 4.554176 6.044041 6.134657 2.619329 3.163132 8.508497 9.282839 7.554791 6.445075 7.544688 8.215979 7.325552 8.584325 3.108761 2.549451 6.056768 7.226126 9.678861 10.368448 1.787482 0.000000 5.297568 6.157255 4.286583 6.347584 6.928159 5.765411 2.841120 7.717164 7.351761 7.243158 7.469391 7.585471 2.198051 7.938361 8.606030 1.106345 9.132792 8.769230 4.796208 4.452772 5.478868 6.962318 5.470941 3.170485 2.620636 7.763816 8.776634 8.253670 7.057411 8.021847 7.659416 6.471941 8.560381 2.547854 3.108626 7.241564 8.412261 8.645875 9.566393 1.787291 1.785232 0.000000 6.140419 5.300446 6.301324 4.286468 7.624755 7.234400 7.343761 9.004260 2.840687 5.799066 10.167723 6.956962 7.906673 2.197949 11.545959 9.131250 1.106353 12.731520 5.422347 6.876338 4.798010 4.453554 7.992682 7.092399 8.249075 9.266261 9.159491 2.621323 3.168502 5.526050 10.121249 10.210658 7.530973 8.344326 7.204787 3.108623 2.548027 11.730920 11.656200 9.665626 8.959704 9.905350 0.000000 5.777656 5.299477 5.520894 4.289159 7.648004 6.949474 6.538903 9.031650 2.838879 6.166286 10.162844 7.280293 6.810985 2.198002 11.546934 8.081463 1.106418 12.708496 4.500871 5.956386 4.466777 4.805506 7.517114 6.458032 7.527920 9.137132 9.371122 3.164598 2.618184 6.185243 10.256863 10.036888 8.049063 7.137592 6.001469 2.549363 3.108777 11.609543 11.803220 8.474441 8.040481 8.925667 1.785176 0.000000 6.831344 6.078002 6.656012 4.782647 8.689648 8.096343 7.433676 10.143146 3.537747 6.829323 11.179212 8.099793 7.706417 2.204496 12.625066 8.776826 1.105656 13.709474 5.642254 7.283370 4.915321 4.928979 8.784183 7.105821 8.455134 10.399353 10.436903 3.824247 3.821812 6.594228 11.116306 11.073598 8.779901 8.225623 6.832721 2.529900 2.531557 12.812010 12.851502 9.160368 8.523095 9.682309 1.787360 1.787416 0.000000 7.224685 7.640050 8.214879 9.025655 5.296435 6.094386 8.137862 4.287171 10.182636 7.004091 2.838189 5.849229 9.401033 11.564104 2.197925 9.677117 12.743304 1.106374 9.234837 8.293940 9.311416 9.166862 6.068769 8.250272 7.225770 4.799256 4.464436 10.120106 10.235528 7.616229 2.621218 3.163261 5.631187 9.491870 10.291697 11.765066 11.665684 3.108767 2.549760 10.668584 9.807694 8.963780 12.740644 12.829792 13.705029 0.000000 6.910745 7.636420 7.632431 9.031920 5.296771 5.730042 7.466884 4.287447 10.156398 7.302081 2.841800 6.207715 8.548277 11.547380 2.198145 8.780532 12.704145 1.106421 8.716790 7.529070 9.167747 9.361002 5.397358 7.776723 6.456655 4.455498 4.806339 10.233130 10.039748 8.102315 3.173487 2.621454 6.279886 8.480913 9.523407 11.626945 11.795639 2.547496 3.108650 9.685201 9.077414 7.973738 12.813795 12.655241 13.672631 1.785323 0.000000 8.072502 8.690222 8.959802 10.150989 6.074077 6.786850 8.989917 4.781646 11.179051 8.132148 3.537699 6.872158 10.141155 12.629057 2.204373 10.481603 13.706602 1.105681 10.011395 8.823773 10.435888 10.430831 6.522333 9.292982 8.036699 4.919227 4.926548 11.099065 11.082857 8.847565 3.824568 3.823625 6.691813 10.042751 11.072975 12.832323 12.847753 2.531992 2.529119 11.398193 10.776558 9.712108 13.690570 13.673271 14.715417 1.787471 1.787401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4498132 0.1723020 0.1317866</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= 229 229 230 230 230 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="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= 14196 NPrTT= 69846 LenC2= 12117 LenP2D= 37202.</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= 240 RedAO= T EigKep= 5.37D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 228 229 229 229 229 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">-702.412621448725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.589659759851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177038311126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.915964852776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326305092924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.915999517760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034664984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.918996289963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002996772203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919237394310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241104347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919251439302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014044992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919155652071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095787231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919155785621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919155936768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919156021490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919156034241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919156034636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919156034637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.919156034643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-702.919156035</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.001500998496e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.210480902432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.517055584724e+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=425391106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194806 IEndB=      194806 NGot=  4160749568 MDV=  3742357103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3742357103 LenY=  3742299062</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=  28920 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">-1.03054891e-01 -1.31992733e-01 1.75909530e-02</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">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138579 -0.009275242 0.011211379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009120244 0.002698624 -0.012004637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491381 -0.006046336 0.006759870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005043177 0.005065186 -0.006508255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030150922 0.002332249 0.013224150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004789450 -0.003012366 -0.000632859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004361023 -0.001159979 0.005888777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005089713 0.002013481 0.000761316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003976588 -0.002840338 -0.006049101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005003557 0.007324753 -0.004026427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005170455 0.002330793 0.006457886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006181673 0.011865957 -0.009668982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107462 0.000089017 -0.003781316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001469212 0.001651338 0.003843731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000867252 -0.002352337 -0.004464989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002846438 -0.005572405 0.000338474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006235150 0.001139199 -0.000346011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006419252 -0.000868270 0.000012755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007929962 0.001506760 -0.002938203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003318945 -0.004321645 0.004820672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003474569 -0.007200226 0.002833085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001352338 0.005109721 -0.004841932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002143586 -0.004175714 0.004798204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001855034 0.003146300 -0.006782178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006663333 -0.001354070 -0.000683558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002603069 -0.004706578 0.005073841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004063351 0.005941130 -0.001132817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003076989 0.006004544 0.000618504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001449887 -0.003348110 0.006934778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004679077 0.003631751 -0.004324417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239857 0.002851138 -0.006257083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003008214 -0.006341088 -0.000814478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005997367 0.004546936 -0.000269054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001560668 -0.001070089 0.008035443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006934692 0.003877306 0.002422520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001233783 -0.007857943 -0.002359607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033118 0.001826979 -0.008048256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629433 -0.001675473 0.008109314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542474 0.007731922 0.002174925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003944103 -0.007125179 0.000080203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001715683 0.001310445 -0.006935729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006370207 -0.003333548 -0.001803527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304300 0.007085045 0.001745816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075879 -0.002146460 0.006982545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008127699 0.001251240 -0.000018449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228152 0.001877069 -0.007098097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591430 -0.006956461 -0.001458701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008121596 -0.001469031 0.000120476</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030150922</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005456839</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">-702.932915026581</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932959264747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044238166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932983686512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024421765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932982206883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001479629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932984265074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002058191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932984252813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932984276986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932984277364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932984277423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932984277451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-702.932984277</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.988951316100e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.162300904174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.493698058380e+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=425391106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194806 IEndB=      194806 NGot=  4160749568 MDV=  3742357103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3742357103 LenY=  3742299062</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=  28920 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="240">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-9.899958 -9.899359 -9.898565 -9.890233 -9.889538 -9.889507 -9.889439 -9.889038 -9.887998 -9.887565 -9.887503 -9.886669 -9.886571 -9.885961 -9.885031 -9.878752 -9.878340 -9.877729 -0.772769 -0.728183 -0.716845 -0.709638 -0.686437 -0.676440 -0.652797 -0.633141 -0.618228 -0.576503 -0.566929 -0.546721 -0.525987 -0.515495 -0.511482 -0.510565 -0.488020 -0.433382 -0.426217 -0.410942 -0.408649 -0.394091 -0.391608 -0.377595 -0.374083 -0.372298 -0.362689 -0.361329 -0.358044 -0.349609 -0.341699 -0.336459 -0.332888 -0.325474 -0.314874 -0.309107 -0.304900 -0.300367 -0.293939 -0.293413 -0.287449 -0.287158 -0.280593 -0.277238 -0.276357 -0.272268 -0.271742 -0.266572 -0.262101 -0.206643 -0.194360 -0.024586 -0.021712 0.076733 0.086110 0.087149 0.090881 0.092202 0.100121 0.102732 0.108722 0.117816 0.120663 0.128534 0.132077 0.134427 0.142929 0.145985 0.148951 0.156921 0.161260 0.164782 0.165573 0.168093 0.172688 0.175617 0.176071 0.178965 0.180881 0.181798 0.183448 0.187291 0.189261 0.191094 0.195381 0.197182 0.205635 0.207941 0.208790 0.215941 0.224948 0.228671 0.234248 0.245169 0.246720 0.249777 0.260894 0.264564 0.273012 0.276020 0.278854 0.279336 0.280303 0.283684 0.287676 0.292010 0.302989 0.307056 0.310734 0.326305 0.330533 0.336915 0.339610 0.342740 0.345623 0.353260 0.359636 0.362728 0.372405 0.377209 0.382601 0.395865 0.402167 0.403981 0.409151 0.418879 0.423295 0.428627 0.435665 0.443044 0.444581 0.457296 0.465890 0.475493 0.481673 0.488170 0.499345 0.511425 0.518154 0.527185 0.537159 0.543497 0.568837 0.587531 0.593829 0.595437 0.629258 0.639542 0.655535 0.661948 0.689578 0.704362 0.718151 0.769641 0.793504 0.831536 0.842638 0.861927 0.866364 0.895956 0.924340 0.932054 0.943202 0.945244 0.962889 0.973031 0.983555 1.007537 1.012016 1.017459 1.029832 1.031998 1.046059 1.048670 1.062105 1.068896 1.080181 1.083617 1.087287 1.093619 1.100464 1.106113 1.111773 1.132077 1.141403 1.152598 1.158089 1.159905 1.175582 1.184075 1.200491 1.204400 1.208985 1.235683 1.245671 1.269941 1.291892 1.337612 1.379451 1.401776 1.430791 1.474851 1.485774 1.528774 22.368886 22.513042 22.534096 22.543306 22.578049 22.606765 22.625964 22.632414 22.634443 22.669712 22.672353 22.674991 22.681862 22.692041 22.698892 22.727845 22.746190 22.822917</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">15.954576 15.955188 15.954714 15.954183 15.956376 15.954626 15.956612 15.956841 15.958938 15.958924 15.953320 15.958983 15.958110 15.958134 15.958324 15.957670 15.957682 15.957722 1.449987 1.370338 1.350108 1.345610 1.430671 1.477607 1.395683 1.489141 1.498530 1.442351 1.422373 1.489077 1.366443 1.269400 1.231329 1.228103 1.390926 0.969146 1.093579 0.871432 0.870309 1.020308 1.247376 1.045443 1.008493 1.018168 1.095565 1.246779 1.067474 1.080102 1.125541 1.188093 1.064523 1.149392 1.213890 1.206766 1.142627 1.103148 1.213217 1.207095 1.191596 1.199318 1.193852 1.100927 1.111968 1.170062 1.131593 1.284361 1.471611 1.186338 1.288875 1.387002 1.498573 1.061491 0.957407 0.972601 1.159970 0.957360 1.280345 1.124565 1.064844 1.047140 0.980597 1.027168 0.985121 1.117682 1.174240 1.040862 1.203378 0.975852 1.106155 1.157471 1.023012 1.111974 1.051072 1.082551 1.067991 1.036578 1.189187 1.067055 1.021125 1.117112 1.181552 1.188099 1.210411 1.120083 1.239450 1.244499 1.214875 1.255681 1.309468 1.387419 1.207971 1.423083 1.333727 1.331486 1.280951 1.316321 1.435144 1.249255 1.257159 1.254741 1.283238 1.283626 1.415019 1.270093 1.453812 1.651312 1.304482 1.459530 1.342170 1.622102 1.474294 1.582347 1.419304 1.517235 1.580333 1.703623 1.659881 1.737696 1.808287 2.157003 1.621208 2.279340 1.927845 2.163046 1.977968 2.189869 2.232533 2.132137 1.805897 2.121698 2.171397 2.451082 2.208057 2.389575 2.137430 1.904539 2.394731 1.799548 1.800027 1.829300 1.915995 2.191767 1.962437 2.162853 2.644916 1.881171 3.244027 1.749334 1.842515 1.831483 1.997259 2.107533 2.228192 2.513088 2.461288 3.040301 3.061940 2.934898 2.985953 3.019058 3.103402 3.086038 2.920306 2.953228 3.086009 3.009998 2.801403 2.805965 2.475016 2.707937 2.843010 2.828082 2.765626 2.695959 2.795463 2.774251 2.689846 2.599643 2.604293 2.605710 2.606367 2.861812 2.579267 2.656099 2.820807 2.704087 2.579866 2.622108 2.616938 2.674480 2.634044 2.584997 2.674934 2.820583 2.807324 2.709915 2.806162 2.777377 2.814224 2.811675 2.838472 2.962019 57.410217 57.418849 57.413302 57.416741 57.413981 57.409639 57.404423 57.399895 57.399360 57.381644 57.383672 57.375662 57.380493 57.388142 57.387189 57.393926 57.398367 57.386808</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.988951316100D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3058.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T09:13:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                           <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="240">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|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>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.356429 0.364242 -0.601586 -0.588668 0.518212 -0.620016 -0.365056 -0.570913 -0.362685 -0.429156 -0.356167 -0.453802 -0.341299 -0.342496 -0.340171 -0.698097 -0.697983 -0.696261 0.205265 0.209021 0.203476 0.206923 0.240197 0.200342 0.205255 0.200650 0.200314 0.206204 0.199041 0.230478 0.204612 0.202879 0.230252 0.194278 0.194451 0.194300 0.194734 0.193670 0.194545 0.215794 0.211119 0.211806 0.212191 0.210856 0.215588 0.211395 0.210605 0.215233</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.95852754e-02 -1.46310917e-01 1.07106919e-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">-0.2023 -0.3719 0.0272</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4242</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0535 2.1290 -4.2623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2238 -0.0096 -3.2142 1.0535 2.1290 -4.2623</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.9699 25.8559 3.4913 7.0363 12.2625 1.6124 3.4703 5.4232 -4.3341 -0.2313</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8221.7822 -3063.4467 -475.7494 158.3794 60.4396 111.8386 -66.2012 23.0416 -37.1913 -1872.8461 -1459.5012 -593.6100 -34.3427 7.4527 33.9248</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">-702.9329843</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.225E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.389E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3968111,-0.0071449,-2.3896662,0.7832535,1.5828747,-3.168921</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H30)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0795853 -0.1463109 0.0107107</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.39705627"
                        y3="-0.13302428"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007406 0.000005473 -0.000005467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007460 -0.000021985 0.000015727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004983 0.000004884 -0.000010293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015102 -0.000007720 -0.000015477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003300 -0.000010214 0.000004829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013731 0.000004592 0.000003798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009807 -0.000004266 -0.000003762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013794 0.000014056 0.000010825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006387 0.000009792 0.000008889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004107 0.000013593 -0.000001202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017069 -0.000011793 -0.000012278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004826 0.000006550 -0.000003206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002979 0.000002718 0.000002995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001929 -0.000003561 0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008655 0.000001958 0.000003640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000777 0.000001081 0.000000398</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002429 -0.000003834 -0.000000597</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003012 -0.000003627 -0.000001772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001965 0.000000770 -0.000002406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001695 -0.000000507 0.000000616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000366 0.000002086 0.000002872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001863 0.000000692 -0.000003143</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004091 0.000002555 0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000345 0.000003137 0.000003003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001554 -0.000001523 0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000609 -0.000001624 0.000000670</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002550 0.000000816 -0.000001306</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000615 -0.000000801 0.000000912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000192 -0.000001771 0.000001077</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000000150 -0.000000712 0.000000290</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.91762836"
                        y3="0.88028616"
                        z3="-0.47183637"/>
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                        x3="-2.76445086"
                        y3="-0.11335867"
                        z3="-1.07421545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.46046879"
                        y3="1.43646399"
                        z3="-1.88006986"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.34855435"
                        y3="-0.83888659"
                        z3="1.46672695"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.50948777"
                        y3="-2.17209923"
                        z3="-1.15466978"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.12270417"
                        y3="-2.83144064"
                        z3="-0.26919982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.39403923"
                        y3="0.61870697"
                        z3="1.83522204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.67440906"
                        y3="2.03263447"
                        z3="0.79308366"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.93506879"
                        y3="2.66770634"
                        z3="0.26240166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.21393022"
                        y3="1.13312958"
                        z3="1.10415342"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4443982"
                        y3="2.70300292"
                        z3="-1.55132049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0996555"
                        y3="0.49610857"
                        z3="-1.17136457"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.81194449"
                        y3="-0.91376526"
                        z3="-0.13369867"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.94317459"
                        y3="2.79540759"
                        z3="-0.81866278"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.70643187"
                        y3="-4.0469556"
                        z3="1.30091474"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.0922706"
                        y3="-3.38817331"
                        z3="0.40916381"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.137601"
                        y3="0.61594239"
                        z3="-0.46541439"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.86042373"
                        y3="2.1511981"
                        z3="-1.31144188"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.75767743"
                        y3="-0.22327519"
                        z3="1.34300644"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.0475844"
                        y3="1.18363398"
                        z3="0.3006731"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.59274268"
                        y3="-5.74860634"
                        z3="-0.35023872"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.32104826"
                        y3="-4.60314324"
                        z3="-1.69529898"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.92983724"
                        y3="-5.26842523"
                        z3="-0.79586237"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.37754039"
                        y3="3.43160951"
                        z3="0.82995495"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.65324043"
                        y3="1.88785286"
                        z3="1.68298358"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.74756232"
                        y3="2.38439009"
                        z3="0.35981829"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.5246599"
                        y3="-0.36717114"
                        z3="-1.66622307"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.23858923"
                        y3="-1.78112721"
                        z3="-0.61442944"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.62602004"
                        y3="-0.69954823"
                        z3="-0.2981648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30/c1-4-7-10-16-13-14-17(11-8-5-2)18(15-16)12-9-6-3/h13-15H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,14,13,11,9,7,8,4,3,12,10,6,5,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:48C3C3CCC3C3CCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s1s5;s3;s5;s4;s2;s8;s5s10;s7;s9;s11;s13;s14;s15;s3;s3;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000026919</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Apr-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(C18H30)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.39706"
                        y3="-0.13302"
                        z3="0.39074"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.91763"
                        y3="0.88029"
                        z3="-0.47184"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.23896"
                        y3="-1.32009"
                        z3="0.84423"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.37785"
                        y3="0.91077"
                        z3="-0.90816"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.82751"
                        y3="0.97803"
                        z3="0.37814"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.95881"
                        y3="-0.05926"
                        z3="0.79711"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.17803"
                        y3="-2.5123"
                        z3="-0.15235"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.29022"
                        y3="0.99325"
                        z3="0.7970"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.29956"
                        y3="1.63086"
                        z3="0.11666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0497"
                        y3="1.92044"
                        z3="-0.89042"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.19075"
                        y3="0.12851"
                        z3="-0.12919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2984"
                        y3="1.97542"
                        z3="-0.47797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.03814"
                        y3="-3.71529"
                        z3="0.2954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.78124"
                        y3="1.65683"
                        z3="-0.32137"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.67594"
                        y3="0.1383"
                        z3="0.29721"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.96831"
                        y3="-4.90184"
                        z3="-0.69008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.69329"
                        y3="2.38016"
                        z3="0.69294"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.5686"
                        y3="-0.72509"
                        z3="-0.62026"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.29787"
                        y3="-1.02873"
                        z3="0.98097"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.88129"
                        y3="-1.67375"
                        z3="1.83151"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.76445"
                        y3="-0.11336"
                        z3="-1.07422"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.46047"
                        y3="1.43646"
                        z3="-1.88007"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.34855"
                        y3="-0.83889"
                        z3="1.46673"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.50949"
                        y3="-2.1721"
                        z3="-1.15467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1227"
                        y3="-2.83144"
                        z3="-0.2692"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.39404"
                        y3="0.61871"
                        z3="1.83522"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.67441"
                        y3="2.03263"
                        z3="0.79308"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.93507"
                        y3="2.66771"
                        z3="0.2624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.21393"
                        y3="1.13313"
                        z3="1.10415"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.4444"
                        y3="2.7030"
                        z3="-1.55132"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.09966"
                        y3="0.49611"
                        z3="-1.17136"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.81194"
                        y3="-0.91377"
                        z3="-0.1337"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.94318"
                        y3="2.79541"
                        z3="-0.81866"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.70643"
                        y3="-4.04696"
                        z3="1.30092"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.09227"
                        y3="-3.38817"
                        z3="0.40916"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1376"
                        y3="0.61594"
                        z3="-0.46541"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.86042"
                        y3="2.1512"
                        z3="-1.31144"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.75768"
                        y3="-0.22328"
                        z3="1.34301"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.04758"
                        y3="1.18363"
                        z3="0.30067"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.59274"
                        y3="-5.74861"
                        z3="-0.35024"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.32105"
                        y3="-4.60314"
                        z3="-1.6953"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.92984"
                        y3="-5.26842"
                        z3="-0.79586"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.37754"
                        y3="3.43161"
                        z3="0.82996"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.65324"
                        y3="1.88785"
                        z3="1.68298"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.74756"
                        y3="2.38439"
                        z3="0.35982"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.52466"
                        y3="-0.36717"
                        z3="-1.66622"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.23859"
                        y3="-1.78113"
                        z3="-0.61443"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.62602"
                        y3="-0.69955"
                        z3="-0.29817"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H30/c1-4-7-10-16-13-14-17(11-8-5-2)18(15-16)12-9-6-3/h13-15H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,14,13,11,9,7,8,4,3,12,10,6,5,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:48C3C3CCC3C3CCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s1s5;s3;s5;s4;s2;s8;s5s10;s7;s9;s11;s13;s14;s15;s3;s3;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28589.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=000026919-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">000026919</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">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000088 0.000023 0.091605 0.025009</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">-3.820213e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1266.7747206296</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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="C"
                                 id="a1"
                                 x3="-0.397056"
                                 y3="-0.133024"
                                 z3="0.39074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.917628"
                                 y3="0.880286"
                                 z3="-0.471836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.238962"
                                 y3="-1.320091"
                                 z3="0.844226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.377847"
                                 y3="0.910772"
                                 z3="-0.908155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.827506"
                                 y3="0.978028"
                                 z3="0.378136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.958807"
                                 y3="-0.059258"
                                 z3="0.797112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.178029"
                                 y3="-2.512296"
                                 z3="-0.152345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.290216"
                                 y3="0.993248"
                                 z3="0.797001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.29956"
                                 y3="1.630858"
                                 z3="0.116658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.049704"
                                 y3="1.920438"
                                 z3="-0.890419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.19075"
                                 y3="0.128512"
                                 z3="-0.129187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2984"
                                 y3="1.975419"
                                 z3="-0.477966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.038142"
                                 y3="-3.715288"
                                 z3="0.2954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.781237"
                                 y3="1.65683"
                                 z3="-0.321374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.675941"
                                 y3="0.138297"
                                 z3="0.297206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.968309"
                                 y3="-4.901839"
                                 z3="-0.690077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.693291"
                                 y3="2.380161"
                                 z3="0.692939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.568603"
                                 y3="-0.725085"
                                 z3="-0.620264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.297865"
                                 y3="-1.028732"
                                 z3="0.980965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.881293"
                                 y3="-1.673746"
                                 z3="1.831514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.764451"
                                 y3="-0.113359"
                                 z3="-1.074215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.460469"
                                 y3="1.436464"
                                 z3="-1.88007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.348554"
                                 y3="-0.838887"
                                 z3="1.466727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.509488"
                                 y3="-2.172099"
                                 z3="-1.15467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.122704"
                                 y3="-2.831441"
                                 z3="-0.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.394039"
                                 y3="0.618707"
                                 z3="1.835222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.674409"
                                 y3="2.032634"
                                 z3="0.793084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.935069"
                                 y3="2.667706"
                                 z3="0.262402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.21393"
                                 y3="1.13313"
                                 z3="1.104153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.444398"
                                 y3="2.703003"
                                 z3="-1.55132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.099655"
                                 y3="0.496109"
                                 z3="-1.171365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.811944"
                                 y3="-0.913765"
                                 z3="-0.133699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.943175"
                                 y3="2.795408"
                                 z3="-0.818663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.706432"
                                 y3="-4.046956"
                                 z3="1.300915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.092271"
                                 y3="-3.388173"
                                 z3="0.409164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.137601"
                                 y3="0.615942"
                                 z3="-0.465414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.860424"
                                 y3="2.151198"
                                 z3="-1.311442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.757677"
                                 y3="-0.223275"
                                 z3="1.343006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.047584"
                                 y3="1.183634"
                                 z3="0.300673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.592743"
                                 y3="-5.748606"
                                 z3="-0.350239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.321048"
                                 y3="-4.603143"
                                 z3="-1.695299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.929837"
                                 y3="-5.268425"
                                 z3="-0.795862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.37754"
                                 y3="3.43161"
                                 z3="0.829955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.65324"
                                 y3="1.887853"
                                 z3="1.682984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.747562"
                                 y3="2.38439"
                                 z3="0.359818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.52466"
                                 y3="-0.367171"
                                 z3="-1.666223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.238589"
                                 y3="-1.781127"
                                 z3="-0.614429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.62602"
                                 y3="-0.699548"
                                 z3="-0.298165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30/c1-4-7-10-16-13-14-17(11-8-5-2)18(15-16)12-9-6-3/h13-15H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,14,13,11,9,7,8,4,3,12,10,6,5,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:48C3C3CCC3C3CCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s1s5;s3;s5;s4;s2;s8;s5s10;s7;s9;s11;s13;s14;s15;s3;s3;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 1.428926 0.000000 1.524330 2.583976 0.000000 2.588469 1.524317 3.056902 0.000000 2.486618 2.875372 3.860287 4.398188 0.000000 1.417372 2.452342 2.534188 3.870679 1.416383 0.000000 2.562381 3.417528 1.555062 3.705159 4.636487 3.388943 0.000000 3.876791 4.396437 5.085983 5.919569 1.521578 2.557975 5.758065 0.000000 3.407481 2.565791 3.671991 1.555095 5.175071 4.631760 4.662508 6.655416 0.000000 2.445144 1.417893 3.863205 2.537714 2.453831 2.789991 4.633250 3.855144 3.414619 0.000000 4.624574 5.174756 5.703311 6.660720 2.562026 3.367305 5.983159 1.554527 7.643443 4.666039 0.000000 2.841611 2.471869 4.364262 3.851406 1.416917 2.425089 5.135982 2.560768 4.649036 1.410860 3.449406 0.000000 3.941430 4.792025 2.583963 4.792116 6.080896 4.753943 1.545141 7.128346 5.495853 6.092738 7.331723 6.641894 0.000000 4.788708 3.943746 4.771624 2.584027 6.680237 6.094594 5.513011 8.175540 1.545287 4.772914 9.103254 6.089992 6.063385 0.000000 6.079774 6.679605 7.088160 8.180044 3.939816 4.747661 7.362380 2.583103 9.100547 6.113059 1.545218 4.810278 8.623062 10.584949 0.000000 5.136010 5.880861 3.964209 5.831100 7.079698 5.850669 2.573638 8.038379 6.715592 7.089756 7.972016 7.616630 1.544003 7.145953 9.209357 0.000000 5.870054 5.139385 5.792737 3.964187 7.656857 7.086044 6.711053 9.090531 2.573617 5.879493 10.170550 7.100604 7.118472 1.543982 11.594912 8.295526 0.000000 7.063503 7.657865 7.965980 9.099334 5.135698 5.824267 7.963880 3.963474 10.172225 7.132585 2.573707 5.923513 9.157282 11.600936 1.544029 9.504158 12.716961 0.000000 2.182598 2.767677 1.106735 2.708662 4.627005 3.402880 2.177013 5.945494 2.970495 4.153783 6.683844 4.907802 2.784787 3.882714 8.087711 4.231069 4.820003 9.015009 0.000000 2.164287 3.439451 1.108033 4.052801 4.059779 2.657542 2.174147 5.058118 4.439499 4.584607 5.728709 4.837475 2.804610 5.562124 6.973874 4.237996 6.394204 7.900134 1.773740 0.000000 2.784069 2.181959 2.731984 1.107196 4.938271 4.167426 3.020178 6.433119 2.178718 3.397052 7.023276 4.607089 3.921385 2.787071 8.554785 4.869389 4.233034 9.364090 2.297689 3.797941 0.000000 3.446381 2.161670 4.063553 1.108060 4.867894 4.593031 4.496931 6.358736 2.174577 2.650552 7.001074 4.047896 5.608171 2.804293 8.522144 6.467796 4.238169 9.369287 3.780100 5.093433 1.773065 0.000000 2.168674 3.442261 2.704497 4.752624 2.171544 1.099140 3.435886 2.752327 5.433902 3.889105 3.400129 3.421208 4.595150 6.855673 4.587913 5.671064 7.781298 5.622935 3.683528 2.408792 4.888720 5.557601 0.000000 2.789915 3.183334 2.189677 3.212306 4.838215 3.790255 1.109168 6.071705 4.391254 4.353120 6.231945 5.054114 2.182570 5.104843 7.686108 2.806750 6.452979 8.224050 2.547501 3.091970 2.412429 3.801618 4.100924 0.000000 2.791459 3.801300 2.184017 4.415664 4.328327 3.160963 1.108702 5.235748 5.491212 4.792869 5.233241 5.016874 2.183772 6.469098 6.539453 2.805342 7.688820 7.023786 3.089336 2.515694 3.874899 5.125920 3.024618 1.772557 0.000000 4.126019 4.897082 5.119151 6.397350 2.169386 2.732703 5.887054 1.108586 6.984424 4.580719 2.175762 3.403411 7.117805 8.518435 2.793450 8.099897 9.326687 4.232381 5.986784 4.851167 6.850383 6.981933 2.538578 6.385345 5.357200 0.000000 4.629123 4.900483 5.948495 6.386125 2.166893 3.427904 6.715384 1.108126 7.018206 4.088495 2.177814 2.695229 8.119085 8.537048 2.800096 9.062392 9.374679 4.240156 6.713815 5.964060 7.039248 6.718474 3.756199 6.953151 6.261449 1.778721 0.000000 3.781808 2.793572 4.372393 2.183464 5.054753 4.783777 5.485583 6.468677 1.108670 3.195737 7.574836 4.353121 6.445788 2.184262 8.974888 7.690244 2.806391 10.129655 3.819164 5.052555 3.090304 2.516225 5.665335 5.240619 6.199404 6.835917 6.661091 0.000000 3.169682 2.796547 3.160119 2.190402 5.095806 4.350609 4.360368 6.512897 1.109149 3.822368 7.573617 4.855273 5.054079 2.182393 8.981685 6.418075 2.805604 10.105668 2.351169 3.721398 2.549716 3.092782 4.983630 4.351085 5.211487 6.668159 6.953782 1.772352 0.000000 3.437570 2.170606 4.749238 2.713665 3.443819 3.887699 5.449283 4.731302 3.476147 1.097716 5.489541 2.172283 6.866211 4.627680 6.888637 7.803696 5.717675 7.861351 4.875823 5.548908 3.679969 2.403485 4.986810 5.005833 5.690113 5.526894 4.786460 3.081278 4.145642 0.000000 4.801707 5.080360 5.988491 6.496096 2.792107 3.748101 6.159777 2.185590 7.595725 4.396001 1.108856 3.242868 7.586819 8.996666 2.183897 8.135703 10.145298 2.809045 6.919966 6.207688 6.891795 6.664965 4.038601 6.211449 5.451129 3.090710 2.529981 7.500591 7.685851 5.065882 0.000000 4.312803 5.069695 5.160726 6.499402 2.789059 3.120414 5.239798 2.185200 7.557200 4.849501 1.108989 3.844972 6.500474 8.971396 2.183346 7.044545 10.093700 2.805622 6.211720 5.144522 6.691352 6.922178 2.938581 5.562681 4.379189 2.529776 3.091781 7.648922 7.421924 5.762561 1.774056 0.000000 3.938915 3.460083 5.461550 4.714986 2.179123 3.424738 6.193353 2.769959 5.451355 2.177680 3.555180 1.097356 7.712405 6.838229 4.715819 8.635036 7.795703 5.816169 5.987414 5.913915 5.539673 4.729206 4.334130 6.058870 6.019235 3.726411 2.485302 4.998227 5.749445 2.499166 3.171999 4.209446 0.000000 4.226316 5.295524 2.804084 5.468990 6.212142 4.822764 2.178613 7.115060 6.014823 6.569359 7.365900 6.961497 1.109547 6.679777 8.545362 2.182534 7.587655 9.121511 3.092222 2.567979 4.715276 6.383975 4.433073 3.095767 2.539869 6.933159 8.134664 6.904690 5.398570 7.435719 7.775748 6.505957 8.039290 0.000000 4.226171 4.870829 2.810871 4.552654 6.577908 5.257700 2.178710 7.751349 5.031819 6.255196 8.105510 6.988069 1.109565 5.370135 9.451458 2.182385 6.333996 10.073939 2.554408 3.138593 3.610026 5.377443 5.228597 2.535669 3.096523 7.756349 8.678738 6.059697 4.576024 6.925110 8.325234 7.354290 8.068454 1.774758 0.000000 4.875112 4.228249 4.545632 2.810549 7.025340 6.262273 5.055897 8.530191 2.178820 5.269633 9.347126 6.578027 5.380059 1.109590 10.850918 6.367165 2.182439 11.783783 3.586233 5.351141 2.556239 3.137123 6.922420 4.627251 6.088690 8.836391 9.013454 3.096869 2.536047 5.249873 9.264968 9.085395 7.417024 6.052723 4.580524 0.000000 5.294974 4.226795 5.460013 2.804369 6.997100 6.572333 6.054066 8.498195 2.178651 4.834619 9.349478 6.217451 6.705436 1.109462 10.846866 7.648252 2.182575 11.805651 4.683353 6.351524 3.094769 2.567872 7.430359 5.472134 6.954060 8.965834 8.791272 2.539834 3.095562 4.456828 9.112736 9.273136 6.851773 7.428943 6.063949 1.774712 0.000000 6.228619 7.005084 7.099630 8.517073 4.221415 4.832603 7.455180 2.804713 9.326054 6.580985 2.178616 5.294841 8.606185 10.833913 1.109555 9.258145 11.761171 2.182623 8.103801 6.813107 8.858990 8.982253 4.453611 7.927672 6.631789 2.556950 3.119542 9.224387 9.076707 7.443518 3.096548 2.538368 5.323127 8.386610 9.445116 11.076179 11.199477 0.000000 6.578380 7.014483 7.723849 8.516079 4.225794 5.261833 8.128629 2.808143 9.359646 6.256077 2.178507 4.877289 9.454017 10.856990 1.109441 10.112819 11.808205 2.182383 8.660478 7.649669 9.012462 8.786725 5.247014 8.395731 7.383633 3.116935 2.568118 9.104504 9.296439 6.919840 2.536536 3.096102 4.549385 9.406610 10.220085 11.225753 11.068863 1.774795 0.000000 6.074936 6.838348 4.782386 6.686162 8.081877 6.804308 3.537553 9.020973 7.427925 8.097721 8.978037 8.649732 2.204272 7.722100 10.170838 1.105632 8.762333 10.451743 4.912868 4.928853 5.684156 7.347320 6.552902 3.822558 3.823285 9.008911 10.056445 8.445521 7.061120 8.802708 9.190153 8.027614 9.684738 2.531298 2.529400 6.855439 8.274853 10.155091 11.096616 0.000000 5.294834 5.790893 4.289351 5.570106 7.256659 6.133225 2.838810 8.307673 6.565321 6.954419 8.200291 7.606562 2.198000 6.864944 9.508058 1.106397 8.114323 9.758121 4.465349 4.805483 4.554175 6.044041 6.134657 2.619329 3.163132 8.508497 9.282839 7.554791 6.445075 7.544688 8.215979 7.325551 8.584326 3.108761 2.549451 6.056768 7.226126 9.678860 10.368447 1.787481 0.000000 5.297568 6.157255 4.286582 6.347584 6.928159 5.765411 2.841120 7.717163 7.351761 7.243157 7.469391 7.585471 2.198051 7.938361 8.606029 1.106345 9.132792 8.769229 4.796208 4.452772 5.478868 6.962318 5.470940 3.170485 2.620635 7.763815 8.776633 8.253669 7.057411 8.021847 7.659415 6.471940 8.560381 2.547854 3.108626 7.241564 8.412261 8.645874 9.566392 1.787291 1.785233 0.000000 6.140419 5.300446 6.301325 4.286468 7.624755 7.234399 7.343761 9.004260 2.840687 5.799066 10.167723 6.956962 7.906673 2.197949 11.545959 9.131250 1.106353 12.731519 5.422348 6.876337 4.798010 4.453554 7.992682 7.092399 8.249076 9.266260 9.159491 2.621322 3.168502 5.526050 10.121249 10.210658 7.530974 8.344327 7.204787 3.108623 2.548028 11.730919 11.656200 9.665626 8.959705 9.905350 0.000000 5.777656 5.299477 5.520894 4.289159 7.648004 6.949473 6.538903 9.031649 2.838879 6.166286 10.162843 7.280293 6.810985 2.198002 11.546933 8.081464 1.106418 12.708495 4.500871 5.956385 4.466777 4.805506 7.517114 6.458032 7.527920 9.137131 9.371122 3.164598 2.618184 6.185243 10.256862 10.036887 8.049063 7.137593 6.001469 2.549364 3.108777 11.609542 11.803219 8.474441 8.040481 8.925667 1.785176 0.000000 6.831344 6.078002 6.656013 4.782647 8.689648 8.096343 7.433676 10.143145 3.537747 6.829322 11.179212 8.099793 7.706417 2.204495 12.625066 8.776826 1.105656 13.709473 5.642254 7.283369 4.915320 4.928978 8.784182 7.105821 8.455135 10.399352 10.436902 3.824246 3.821811 6.594228 11.116305 11.073597 8.779901 8.225623 6.832721 2.529899 2.531557 12.812009 12.851501 9.160367 8.523095 9.682308 1.787361 1.787417 0.000000 7.224685 7.640050 8.214879 9.025654 5.296435 6.094387 8.137862 4.287172 10.182636 7.004091 2.838189 5.849229 9.401033 11.564104 2.197925 9.677117 12.743304 1.106374 9.234837 8.293940 9.311416 9.166863 6.068770 8.250272 7.225770 4.799256 4.464436 10.120106 10.235527 7.616229 2.621218 3.163261 5.631187 9.491870 10.291698 11.765066 11.665684 3.108766 2.549760 10.668584 9.807694 8.963780 12.740644 12.829792 13.705029 0.000000 6.910745 7.636419 7.632431 9.031919 5.296770 5.730042 7.466884 4.287446 10.156398 7.302081 2.841800 6.207715 8.548277 11.547380 2.198145 8.780532 12.704145 1.106421 8.716790 7.529069 9.167747 9.361001 5.397358 7.776723 6.456655 4.455497 4.806338 10.233130 10.039748 8.102315 3.173487 2.621455 6.279886 8.480913 9.523407 11.626945 11.795639 2.547495 3.108650 9.685201 9.077414 7.973738 12.813794 12.655241 13.672630 1.785323 0.000000 8.072502 8.690222 8.959801 10.150989 6.074077 6.786850 8.989916 4.781646 11.179050 8.132148 3.537699 6.872158 10.141155 12.629057 2.204373 10.481603 13.706602 1.105681 10.011395 8.823773 10.435888 10.430831 6.522334 9.292982 8.036699 4.919228 4.926548 11.099065 11.082857 8.847564 3.824568 3.823626 6.691813 10.042751 11.072975 12.832323 12.847753 2.531992 2.529119 11.398194 10.776558 9.712107 13.690570 13.673271 14.715416 1.787471 1.787401 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H30</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="C"
                                 id="a1"
                                 x3="0.356709"
                                 y3="0.077292"
                                 z3="0.398315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.9153"
                                 y3="-0.89868"
                                 z3="-0.483323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.150465"
                                 y3="1.290494"
                                 z3="0.869137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.373676"
                                 y3="-0.860955"
                                 z3="-0.925206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8198"
                                 y3="-1.125002"
                                 z3="0.374447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.993196"
                                 y3="-0.059728"
                                 z3="0.808104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.035854"
                                 y3="2.495884"
                                 z3="-0.106629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.278839"
                                 y3="-1.208194"
                                 z3="0.798105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.328817"
                                 y3="-1.55936"
                                 z3="0.08388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.089591"
                                 y3="-1.966792"
                                 z3="-0.916638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.218416"
                                 y3="-0.366079"
                                 z3="-0.109966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.253317"
                                 y3="-2.084826"
                                 z3="-0.500474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.847115"
                                 y3="3.725851"
                                 z3="0.358663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.808437"
                                 y3="-1.516204"
                                 z3="-0.359714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.70011"
                                 y3="-0.444904"
                                 z3="0.32139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.723894"
                                 y3="4.925033"
                                 z3="-0.606076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.754019"
                                 y3="-2.218074"
                                 z3="0.638852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.631729"
                                 y3="0.396038"
                                 z3="-0.578014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.221126"
                                 y3="1.041175"
                                 z3="0.997156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.782568"
                                 y3="1.612139"
                                 z3="1.863589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.71669"
                                 y3="0.18105"
                                 z3="-1.075036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.473978"
                                 y3="-1.366171"
                                 z3="-1.906274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.412179"
                                 y3="0.69152"
                                 z3="1.492346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.376941"
                                 y3="2.186848"
                                 z3="-1.115792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.032303"
                                 y3="2.772772"
                                 z3="-0.214302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.393765"
                                 y3="-0.855985"
                                 z3="1.842951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.619526"
                                 y3="-2.262452"
                                 z3="0.777713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.00834"
                                 y3="-2.612804"
                                 z3="0.213101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.226737"
                                 y3="-1.08247"
                                 z3="1.080056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.513675"
                                 y3="-2.720915"
                                 z3="-1.592235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.116512"
                                 y3="-0.711813"
                                 z3="-1.158605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.883267"
                                 y3="0.690986"
                                 z3="-0.097933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.864892"
                                 y3="-2.925033"
                                 z3="-0.852921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.506145"
                                 y3="4.026301"
                                 z3="1.370871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.914395"
                                 y3="3.441003"
                                 z3="0.463113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.120635"
                                 y3="-0.459091"
                                 z3="-0.487134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.90393"
                                 y3="-1.989962"
                                 z3="-1.358383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.792397"
                                 y3="-0.104861"
                                 z3="1.373515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.027979"
                                 y3="-1.50471"
                                 z3="0.308236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.314029"
                                 y3="5.79116"
                                 z3="-0.253958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.084506"
                                 y3="4.658392"
                                 z3="-1.6175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.670651"
                                 y3="5.249828"
                                 z3="-0.701927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.482809"
                                 y3="-3.283928"
                                 z3="0.758925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.697714"
                                 y3="-1.744746"
                                 z3="1.637326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.806144"
                                 y3="-2.172766"
                                 z3="0.302021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.577354"
                                 y3="0.058079"
                                 z3="-1.630103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.345857"
                                 y3="1.464647"
                                 z3="-0.55523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.685806"
                                 y3="0.32105"
                                 z3="-0.252703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30/c1-4-7-10-16-13-14-17(11-8-5-2)18(15-16)12-9-6-3/h13-15H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,14,13,11,9,7,8,4,3,12,10,6,5,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:48C3C3CCC3C3CCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s1s5;s3;s5;s4;s2;s8;s5s10;s7;s9;s11;s13;s14;s15;s3;s3;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4498131 0.1723020 0.1317866</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= 14196 NPrTT= 69846 LenC2= 12117 LenP2D= 37202.</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= 240 RedAO= T EigKep= 5.37D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 228 229 229 229 229 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">-702.470210476223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.630105658808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159895182584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.930062676605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299957017798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.930617674086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000554997481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932911833009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002294158922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932933739886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021906878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932948586848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014846962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932981019518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032432670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932981118698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932981258546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932981298693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932981307216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932981307457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.932981307500</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">-702.932981307503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-702.932981308</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.988951358368e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.162300918305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.493698080532e+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=425391034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194734 IEndB=      194734 NGot=   939524096 MDV=   521131703</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131703 LenY=   521073662</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=  28920 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= 939523372 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=425210176.</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= 28920 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= 1.18D-14 1.00D-09 XBig12= 2.92D+02 8.38D+00.</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= 1.18D-14 1.00D-09 XBig12= 7.52D+01 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.35D-01 3.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">143 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.01D-05 3.49D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.61D-09 2.95D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 8.71D-14 1.78D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.31D-16 1.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 637 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 198.94 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">251.179 5.529 194.546 -7.647 12.428 151.088</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">361.826 19.732 318.741 -26.941 47.973 271.250</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">PT3730S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T09:29:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.89996 -9.89936 -9.89856 -9.89023 -9.88953 -9.88951 -9.88944 -9.88904 -9.88800 -9.88756 -9.88750 -9.88667 -9.88657 -9.88596 -9.88503 -9.87875 -9.87834 -9.87773 -0.77277 -0.72818 -0.71684 -0.70964 -0.68644 -0.67644 -0.65280 -0.63314 -0.61823 -0.57650 -0.56693 -0.54672 -0.52599 -0.51549 -0.51148 -0.51056 -0.48802 -0.43338 -0.42622 -0.41094 -0.40865 -0.39409 -0.39161 -0.37759 -0.37408 -0.37230 -0.36269 -0.36133 -0.35804 -0.34961 -0.34170 -0.33646 -0.33289 -0.32547 -0.31487 -0.30911 -0.30490 -0.30037 -0.29394 -0.29341 -0.28745 -0.28716 -0.28059 -0.27724 -0.27636 -0.27227 -0.27174 -0.26657 -0.26210 -0.20664 -0.19436</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.02459 -0.02171 0.07673 0.08611 0.08715 0.09088 0.09220 0.10012 0.10273 0.10872 0.11782 0.12066 0.12854 0.13208 0.13443 0.14293 0.14599 0.14895 0.15692 0.16126 0.16478 0.16557 0.16809 0.17269 0.17562 0.17607 0.17896 0.18088 0.18180 0.18345 0.18729 0.18926 0.19109 0.19538 0.19718 0.20564 0.20794 0.20879 0.21594 0.22495 0.22867 0.23425 0.24517 0.24672 0.24978 0.26089 0.26457 0.27301 0.27602 0.27885 0.27933 0.28030 0.28369 0.28767 0.29201 0.30299 0.30706 0.31073 0.32630 0.33053 0.33691 0.33961 0.34274 0.34562 0.35326 0.35964 0.36273 0.37240 0.37721 0.38260 0.39587 0.40216 0.40398 0.40914 0.41887 0.42329 0.42863 0.43566 0.44303 0.44458 0.45730 0.46589 0.47549 0.48167 0.48817 0.49935 0.51142 0.51815 0.52719 0.53716 0.54350 0.56883 0.58753 0.59383 0.59544 0.62926 0.63954 0.65553 0.66196 0.68958 0.70437 0.71815 0.76964 0.79349 0.83154 0.84264 0.86192 0.86637 0.89596 0.92434 0.93205 0.94320 0.94525 0.96289 0.97303 0.98356 1.00754 1.01202 1.01746 1.02983 1.03200 1.04606 1.04867 1.06211 1.06889 1.08018 1.08361 1.08729 1.09362 1.10046 1.10611 1.11177 1.13207 1.14140 1.15260 1.15809 1.15990 1.17558 1.18408 1.20049 1.20440 1.20899 1.23568 1.24567 1.26995 1.29189 1.33761 1.37946 1.40178 1.43079 1.47485 1.48577 1.52877 22.36889 22.51304 22.53410 22.54331 22.57805 22.60676 22.62597 22.63242 22.63444 22.66971 22.67235 22.67499 22.68186 22.69204 22.69889 22.72784 22.74619 22.82292</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">C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.356583 0.364175 -0.601614 -0.588681 0.518136 -0.620015 -0.365044 -0.570912 -0.362697 -0.429123 -0.356146 -0.453802 -0.341267 -0.342485 -0.340175 -0.698103 -0.698021 -0.696245 0.205264 0.209034 0.203481 0.206935 0.240164 0.200348 0.205233 0.200655 0.200312 0.206196 0.199052 0.230461 0.204617 0.202866 0.230262 0.194267 0.194438 0.194299 0.194733 0.193670 0.194547 0.215796 0.211118 0.211803 0.212200 0.210866 0.215599 0.211390 0.210601 0.215228</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.356583 0.364175 -0.187315 -0.178265 0.518136 -0.379851 0.040537 -0.169944 0.042551 -0.198662 0.051337 -0.223540 0.047438 0.046547 0.048042 -0.059386 -0.059356 -0.059026</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.34131503e-02 1.49270236e-01 1.29308984e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.51178949e+02 5.52947042e+00 1.94546353e+02 -7.64740156e+00 1.24279082e+01 1.51088322e+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">-3.7859 -0.0007 0.0006 0.0009 4.6849 7.8138 14.6961 28.4449 30.0100</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">14.3074 28.4073 29.9746 44.9114 61.6853 71.2022 76.1657 78.0187 79.7559 108.0930 123.2027 125.9755 160.2143 204.4064 213.1146 225.6086 228.6021 232.7796 251.1076 276.9532 294.6701 312.5570 333.7921 379.6992 382.1398 435.6532 441.5506 489.9201 553.4298 596.4543 635.5310 725.4464 730.6544 732.9441 734.2107 753.6812 776.4694 787.3509 789.0029 799.6126 837.7671 885.9822 892.5289 900.8115 908.0688 916.5189 919.4064 923.9440 945.8809 959.9017 1007.9152 1009.4388 1012.7103 1049.2716 1067.1360 1067.7033 1068.5164 1077.6814 1088.6036 1102.8848 1105.4536 1106.2234 1140.3526 1167.0647 1203.4746 1204.7236 1206.3304 1217.0411 1243.9630 1249.9646 1253.5299 1258.8363 1268.1018 1273.8784 1275.4735 1284.2088 1286.5097 1288.1333 1302.3981 1318.2437 1319.8565 1324.4737 1343.8415 1346.9900 1347.5550 1379.6788 1388.5711 1388.8424 1389.3480 1416.2169 1460.9748 1465.1750 1466.6957 1468.9292 1470.2012 1473.6949 1476.5062 1477.1990 1477.2150 1479.4098 1480.7496 1484.9254 1488.3668 1489.0495 1493.0773 1497.9112 1581.6142 1620.7176 2960.5564 2960.6818 2961.3350 2966.9320 2968.2205 2969.3584 2972.2098 2972.3579 2972.5840 2976.4391 2979.5585 2982.7797 2999.4131 2999.7181 3000.3506 3017.8811 3018.0739 3021.0732 3041.6576 3043.9126 3047.1941 3068.8470 3069.2072 3069.9639 3070.7918 3070.8295 3070.9575 3096.7108 3103.5177 3129.7674</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.3135 3.5825 3.5893 2.6787 1.7683 1.7530 2.3318 2.0635 2.6617 2.2506 2.3288 2.2165 3.3708 3.1612 3.3397 1.1307 1.1592 1.1197 2.6441 2.7381 3.2723 3.3184 2.5282 2.9453 2.9875 2.9918 2.4592 3.0258 4.3209 4.8178 4.3008 1.4610 1.3897 1.0824 1.4913 2.7066 2.1131 1.3277 1.2120 1.4734 1.4985 1.6003 1.8131 1.7693 1.4491 1.3592 1.4894 1.2762 2.2837 1.4081 4.1871 4.0969 3.6111 1.5692 2.5019 2.5379 2.5557 1.3299 1.3933 2.1487 2.1796 2.2171 1.8422 1.4855 1.5327 1.4827 1.4833 1.7028 1.6576 1.3540 1.3207 1.5698 1.3730 1.3011 1.2814 1.0722 1.0682 1.0774 1.2322 1.4067 1.3882 1.5309 1.5743 1.5736 1.5745 5.4865 1.2140 1.2135 1.2144 3.1471 1.0864 1.0744 1.0698 1.0702 1.0799 1.0754 1.0423 1.0425 1.0424 1.0718 1.0726 1.0809 1.0888 1.0897 1.1958 2.3674 6.8397 6.6244 1.0585 1.0586 1.0585 1.0591 1.0590 1.0584 1.0368 1.0373 1.0369 1.0590 1.0595 1.0604 1.0985 1.0985 1.0987 1.1021 1.1016 1.1012 1.1047 1.1046 1.1034 1.1007 1.1007 1.1007 1.0994 1.0994 1.0993 1.0905 1.0867 1.0966</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0004 0.0017 0.0019 0.0032 0.0040 0.0052 0.0080 0.0074 0.0100 0.0155 0.0208 0.0207 0.0510 0.0778 0.0894 0.0339 0.0357 0.0357 0.0982 0.1237 0.1674 0.1910 0.1660 0.2502 0.2570 0.3345 0.2825 0.4279 0.7797 1.0098 1.0235 0.4530 0.4371 0.3426 0.4737 0.9058 0.7506 0.4849 0.4445 0.5550 0.6197 0.7401 0.8510 0.8459 0.7040 0.6727 0.7418 0.6419 1.2038 0.7644 2.5062 2.4596 2.1820 1.0179 1.6786 1.7046 1.7192 0.9100 0.9728 1.5399 1.5693 1.5985 1.4115 1.1921 1.3080 1.2679 1.2718 1.4860 1.5113 1.2464 1.2227 1.4657 1.3009 1.2440 1.2282 1.0419 1.0417 1.0533 1.2315 1.4403 1.4248 1.5823 1.6750 1.6822 1.6845 6.1532 1.3791 1.3791 1.3812 3.7189 1.3662 1.3589 1.3560 1.3605 1.3753 1.3761 1.3388 1.3404 1.3402 1.3821 1.3856 1.4042 1.4211 1.4236 1.5706 3.1296 10.0807 10.2521 5.4665 5.4671 5.4691 5.4930 5.4973 5.4983 5.3966 5.3994 5.3984 5.5277 5.5419 5.5585 5.8225 5.8236 5.8274 5.9140 5.9119 5.9218 6.0214 6.0302 6.0364 6.1074 6.1090 6.1120 6.1081 6.1081 6.1084 6.1614 6.1667 6.3289</array>
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                        z3="-1.15467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.122704"
                        y3="-2.831441"
                        z3="-0.2692"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.394039"
                        y3="0.618707"
                        z3="1.835222"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.674409"
                        y3="2.032634"
                        z3="0.793084"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.935069"
                        y3="2.667706"
                        z3="0.262402"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.21393"
                        y3="1.13313"
                        z3="1.104153"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.444398"
                        y3="2.703003"
                        z3="-1.55132"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.099655"
                        y3="0.496109"
                        z3="-1.171365"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.811944"
                        y3="-0.913765"
                        z3="-0.133699"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.943175"
                        y3="2.795408"
                        z3="-0.818663"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.706432"
                        y3="-4.046956"
                        z3="1.300915"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.092271"
                        y3="-3.388173"
                        z3="0.409164"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.137601"
                        y3="0.615942"
                        z3="-0.465414"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.860424"
                        y3="2.151198"
                        z3="-1.311442"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.757677"
                        y3="-0.223275"
                        z3="1.343006"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.047584"
                        y3="1.183634"
                        z3="0.300673"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.592743"
                        y3="-5.748606"
                        z3="-0.350239"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.321048"
                        y3="-4.603143"
                        z3="-1.695299"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.929837"
                        y3="-5.268425"
                        z3="-0.795862"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.37754"
                        y3="3.43161"
                        z3="0.829955"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.65324"
                        y3="1.887853"
                        z3="1.682984"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.747562"
                        y3="2.38439"
                        z3="0.359818"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.52466"
                        y3="-0.367171"
                        z3="-1.666223"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.238589"
                        y3="-1.781127"
                        z3="-0.614429"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.62602"
                        y3="-0.699548"
                        z3="-0.298165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30/c1-4-7-10-16-13-14-17(11-8-5-2)18(15-16)12-9-6-3/h13-15H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,15,14,13,11,9,7,8,4,3,12,10,6,5,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:48C3C3CCC3C3CCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s1s5;s3;s5;s4;s2;s8;s5s10;s7;s9;s11;s13;s14;s15;s3;s3;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
